PSF 2698 !NTITLE REMARKS original generated structure x-plor psf file REMARKS 2450 patches were applied to the molecule. REMARKS topology /Scr/chucruz-test/OtherPeople/Thorsten/common/topPETnew.inp REMARKS segment A { first NONE; last NONE; auto angles dihedrals } REMARKS segment B { first NONE; last NONE; auto angles dihedrals } REMARKS segment C { first NONE; last NONE; auto angles dihedrals } REMARKS segment D { first NONE; last NONE; auto angles dihedrals } REMARKS segment E { first NONE; last NONE; auto angles dihedrals } REMARKS segment F { first NONE; last NONE; auto angles dihedrals } REMARKS segment G { first NONE; last NONE; auto angles dihedrals } REMARKS segment H { first NONE; last NONE; auto angles dihedrals } REMARKS segment I { first NONE; last NONE; auto angles dihedrals } REMARKS segment J { first NONE; last NONE; auto angles dihedrals } REMARKS segment K { first NONE; last NONE; auto angles dihedrals } REMARKS segment L { first NONE; last NONE; auto angles dihedrals } REMARKS segment M { first NONE; last NONE; auto angles dihedrals } REMARKS segment N { first NONE; last NONE; auto angles dihedrals } REMARKS segment O { first NONE; last NONE; auto angles dihedrals } REMARKS segment P { first NONE; last NONE; auto angles dihedrals } REMARKS segment Q { first NONE; last NONE; auto angles dihedrals } REMARKS segment R { first NONE; last NONE; auto angles dihedrals } REMARKS segment S { first NONE; last NONE; auto angles dihedrals } REMARKS segment T { first NONE; last NONE; auto angles dihedrals } REMARKS segment U { first NONE; last NONE; auto angles dihedrals } REMARKS segment V { first NONE; last NONE; auto angles dihedrals } REMARKS segment W { first NONE; last NONE; auto angles dihedrals } REMARKS segment X { first NONE; last NONE; auto angles dihedrals } REMARKS segment Y { first NONE; last NONE; auto angles dihedrals } REMARKS segment Z { first NONE; last NONE; auto angles dihedrals } REMARKS segment AA { first NONE; last NONE; auto angles dihedrals } REMARKS segment AB { first NONE; last NONE; auto angles dihedrals } REMARKS segment AC { first NONE; last NONE; auto angles dihedrals } REMARKS segment AD { first NONE; last NONE; auto angles dihedrals } REMARKS segment AE { first NONE; last NONE; auto angles dihedrals } REMARKS segment AF { first NONE; last NONE; auto angles dihedrals } REMARKS segment AG { first NONE; last NONE; auto angles dihedrals } REMARKS segment AH { first NONE; last NONE; auto angles dihedrals } REMARKS segment AI { first NONE; last NONE; auto angles dihedrals } REMARKS segment AJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment AK { first NONE; last NONE; auto angles dihedrals } REMARKS segment AL { first NONE; last NONE; auto angles dihedrals } REMARKS segment AM { first NONE; last NONE; auto angles dihedrals } REMARKS segment AN { first NONE; last NONE; auto angles dihedrals } REMARKS segment AO { first NONE; last NONE; auto angles dihedrals } REMARKS segment AP { first NONE; last NONE; auto angles dihedrals } REMARKS segment AQ { first NONE; last NONE; auto angles dihedrals } REMARKS segment AR { first NONE; last NONE; auto angles dihedrals } REMARKS segment AS { first NONE; last NONE; auto angles dihedrals } REMARKS segment AT { first NONE; last NONE; auto angles dihedrals } REMARKS segment AU { first NONE; last NONE; auto angles dihedrals } REMARKS segment AV { first NONE; last NONE; auto angles dihedrals } REMARKS segment AW { first NONE; last NONE; auto angles dihedrals } REMARKS segment AX { first NONE; last NONE; auto angles dihedrals } REMARKS segment AY { first NONE; last NONE; auto angles dihedrals } REMARKS segment AZ { first NONE; last NONE; auto angles dihedrals } REMARKS segment BA { first NONE; last NONE; auto angles dihedrals } REMARKS segment BB { first NONE; last NONE; auto angles dihedrals } REMARKS segment BC { first NONE; last NONE; auto angles dihedrals } REMARKS segment BD { first NONE; last NONE; auto angles dihedrals } REMARKS segment BE { first NONE; last NONE; auto angles dihedrals } REMARKS segment BF { first NONE; last NONE; auto angles dihedrals } REMARKS segment BG { first NONE; last NONE; auto angles dihedrals } REMARKS segment BH { first NONE; last NONE; auto angles dihedrals } REMARKS segment BI { first NONE; last NONE; auto angles dihedrals } REMARKS segment BJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment BK { first NONE; last NONE; auto angles dihedrals } REMARKS segment BL { first NONE; last NONE; auto angles dihedrals } REMARKS segment BM { first NONE; last NONE; auto angles dihedrals } REMARKS segment BN { first NONE; last NONE; auto angles dihedrals } REMARKS segment BO { first NONE; last NONE; auto angles dihedrals } REMARKS segment BP { first NONE; last NONE; auto angles dihedrals } REMARKS segment BQ { first NONE; last NONE; auto angles dihedrals } REMARKS segment BR { first NONE; last NONE; auto angles dihedrals } REMARKS segment BS { first NONE; last NONE; auto angles dihedrals } REMARKS segment BT { first NONE; last NONE; auto angles dihedrals } REMARKS segment BU { first NONE; last NONE; auto angles dihedrals } REMARKS segment BV { first NONE; last NONE; auto angles dihedrals } REMARKS segment BW { first NONE; last NONE; auto angles dihedrals } REMARKS segment BX { first NONE; last NONE; auto angles dihedrals } REMARKS segment BY { first NONE; last NONE; auto angles dihedrals } REMARKS segment BZ { first NONE; last NONE; auto angles dihedrals } REMARKS segment CA { first NONE; last NONE; auto angles dihedrals } REMARKS segment CB { first NONE; last NONE; auto angles dihedrals } REMARKS segment CC { first NONE; last NONE; auto angles dihedrals } REMARKS segment CD { first NONE; last NONE; auto angles dihedrals } REMARKS segment CE { first NONE; last NONE; auto angles dihedrals } REMARKS segment CF { first NONE; last NONE; auto angles dihedrals } REMARKS segment CG { first NONE; last NONE; auto angles dihedrals } REMARKS segment CH { first NONE; last NONE; auto angles dihedrals } REMARKS segment CI { first NONE; last NONE; auto angles dihedrals } REMARKS segment CJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment CK { first NONE; last NONE; auto angles dihedrals } REMARKS segment CL { first NONE; last NONE; auto angles dihedrals } REMARKS segment CM { first NONE; last NONE; auto angles dihedrals } REMARKS segment CN { first NONE; last NONE; auto angles dihedrals } REMARKS segment CO { first NONE; last NONE; auto angles dihedrals } REMARKS segment CP { first NONE; last NONE; auto angles dihedrals } REMARKS segment CQ { first NONE; last NONE; auto angles dihedrals } REMARKS segment CR { first NONE; last NONE; auto angles dihedrals } REMARKS segment CS { first NONE; last NONE; auto angles dihedrals } REMARKS segment CT { first NONE; last NONE; auto angles dihedrals } REMARKS segment CU { first NONE; last NONE; auto angles dihedrals } REMARKS segment CV { first NONE; last NONE; auto angles dihedrals } REMARKS segment CW { first NONE; last NONE; auto angles dihedrals } REMARKS segment CX { first NONE; last NONE; auto angles dihedrals } REMARKS segment CY { first NONE; last NONE; auto angles dihedrals } REMARKS segment CZ { first NONE; last NONE; auto angles dihedrals } REMARKS segment DA { first NONE; last NONE; auto angles dihedrals } REMARKS segment DB { first NONE; last NONE; auto angles dihedrals } REMARKS segment DC { first NONE; last NONE; auto angles dihedrals } REMARKS segment DD { first NONE; last NONE; auto angles dihedrals } REMARKS segment DE { first NONE; last NONE; auto angles dihedrals } REMARKS segment DF { first NONE; last NONE; auto angles dihedrals } REMARKS segment DG { first NONE; last NONE; auto angles dihedrals } REMARKS segment DH { first NONE; last NONE; auto angles dihedrals } REMARKS segment DI { first NONE; last NONE; auto angles dihedrals } REMARKS segment DJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment DK { first NONE; last NONE; auto angles dihedrals } REMARKS segment DL { first NONE; last NONE; auto angles dihedrals } REMARKS segment DM { first NONE; last NONE; auto angles dihedrals } REMARKS segment DN { first NONE; last NONE; auto angles dihedrals } REMARKS segment DO { first NONE; last NONE; auto angles dihedrals } REMARKS segment DP { first NONE; last NONE; auto angles dihedrals } REMARKS segment DQ { first NONE; last NONE; auto angles dihedrals } REMARKS segment DR { first NONE; last NONE; auto angles dihedrals } REMARKS segment DS { first NONE; last NONE; auto angles dihedrals } REMARKS segment DT { first NONE; last NONE; auto angles dihedrals } REMARKS segment DU { first NONE; last NONE; auto angles dihedrals } REMARKS segment DV { first NONE; last NONE; auto angles dihedrals } REMARKS segment DW { first NONE; last NONE; auto angles dihedrals } REMARKS segment DX { first NONE; last NONE; auto angles dihedrals } REMARKS segment DY { first NONE; last NONE; auto angles dihedrals } REMARKS segment DZ { first NONE; last NONE; auto angles dihedrals } REMARKS segment EA { first NONE; last NONE; auto angles dihedrals } REMARKS segment EB { first NONE; last NONE; auto angles dihedrals } REMARKS segment EC { first NONE; last NONE; auto angles dihedrals } REMARKS segment ED { first NONE; last NONE; auto angles dihedrals } REMARKS segment EE { first NONE; last NONE; auto angles dihedrals } REMARKS segment EF { first NONE; last NONE; auto angles dihedrals } REMARKS segment EG { first NONE; last NONE; auto angles dihedrals } REMARKS segment EH { first NONE; last NONE; auto angles dihedrals } REMARKS segment EI { first NONE; last NONE; auto angles dihedrals } REMARKS segment EJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment EK { first NONE; last NONE; auto angles dihedrals } REMARKS segment EL { first NONE; last NONE; auto angles dihedrals } REMARKS segment EM { first NONE; last NONE; auto angles dihedrals } REMARKS segment EN { first NONE; last NONE; auto angles dihedrals } REMARKS segment EO { first NONE; last NONE; auto angles dihedrals } REMARKS segment EP { first NONE; last NONE; auto angles dihedrals } REMARKS segment EQ { first NONE; last NONE; auto angles dihedrals } REMARKS segment ER { first NONE; last NONE; auto angles dihedrals } REMARKS segment ES { first NONE; last NONE; auto angles dihedrals } REMARKS segment ET { first NONE; last NONE; auto angles dihedrals } REMARKS segment EU { first NONE; last NONE; auto angles dihedrals } REMARKS segment EV { first NONE; last NONE; auto angles dihedrals } REMARKS segment EW { first NONE; last NONE; auto angles dihedrals } REMARKS segment EX { first NONE; last NONE; auto angles dihedrals } REMARKS segment EY { first NONE; last NONE; auto angles dihedrals } REMARKS segment EZ { first NONE; last NONE; auto angles dihedrals } REMARKS segment FA { first NONE; last NONE; auto angles dihedrals } REMARKS segment FB { first NONE; last NONE; auto angles dihedrals } REMARKS segment FC { first NONE; last NONE; auto angles dihedrals } REMARKS segment FD { first NONE; last NONE; auto angles dihedrals } REMARKS segment FE { first NONE; last NONE; auto angles dihedrals } REMARKS segment FF { first NONE; last NONE; auto angles dihedrals } REMARKS segment FG { first NONE; last NONE; auto angles dihedrals } REMARKS segment FH { first NONE; last NONE; auto angles dihedrals } REMARKS segment FI { first NONE; last NONE; auto angles dihedrals } REMARKS segment FJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment FK { first NONE; last NONE; auto angles dihedrals } REMARKS segment FL { first NONE; last NONE; auto angles dihedrals } REMARKS segment FM { first NONE; last NONE; auto angles dihedrals } REMARKS segment FN { first NONE; last NONE; auto angles dihedrals } REMARKS segment FO { first NONE; last NONE; auto angles dihedrals } REMARKS segment FP { first NONE; last NONE; auto angles dihedrals } REMARKS segment FQ { first NONE; last NONE; auto angles dihedrals } REMARKS segment FR { first NONE; last NONE; auto angles dihedrals } REMARKS segment FS { first NONE; last NONE; auto angles dihedrals } REMARKS segment FT { first NONE; last NONE; auto angles dihedrals } REMARKS segment FU { first NONE; last NONE; auto angles dihedrals } REMARKS segment FV { first NONE; last NONE; auto angles dihedrals } REMARKS segment FW { first NONE; last NONE; auto angles dihedrals } REMARKS segment FX { first NONE; last NONE; auto angles dihedrals } REMARKS segment FY { first NONE; last NONE; auto angles dihedrals } REMARKS segment FZ { first NONE; last NONE; auto angles dihedrals } REMARKS segment GA { first NONE; last NONE; auto angles dihedrals } REMARKS segment GB { first NONE; last NONE; auto angles dihedrals } REMARKS segment GC { first NONE; last NONE; auto angles dihedrals } REMARKS segment GD { first NONE; last NONE; auto angles dihedrals } REMARKS segment GE { first NONE; last NONE; auto angles dihedrals } REMARKS segment GF { first NONE; last NONE; auto angles dihedrals } REMARKS segment GG { first NONE; last NONE; auto angles dihedrals } REMARKS segment GH { first NONE; last NONE; auto angles dihedrals } REMARKS segment GI { first NONE; last NONE; auto angles dihedrals } REMARKS segment GJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment GK { first NONE; last NONE; auto angles dihedrals } REMARKS segment GL { first NONE; last NONE; auto angles dihedrals } REMARKS segment GM { first NONE; last NONE; auto angles dihedrals } REMARKS segment GN { first NONE; last NONE; auto angles dihedrals } REMARKS segment GO { first NONE; last NONE; auto angles dihedrals } REMARKS segment GP { first NONE; last NONE; auto angles dihedrals } REMARKS segment GQ { first NONE; last NONE; auto angles dihedrals } REMARKS segment GR { first NONE; last NONE; auto angles dihedrals } REMARKS segment GS { first NONE; last NONE; auto angles dihedrals } REMARKS segment GT { first NONE; last NONE; auto angles dihedrals } REMARKS segment GU { first NONE; last NONE; auto angles dihedrals } REMARKS segment GV { first NONE; last NONE; auto angles dihedrals } REMARKS segment GW { first NONE; last NONE; auto angles dihedrals } REMARKS segment GX { first NONE; last NONE; auto angles dihedrals } REMARKS segment GY { first NONE; last NONE; auto angles dihedrals } REMARKS segment GZ { first NONE; last NONE; auto angles dihedrals } REMARKS segment HA { first NONE; last NONE; auto angles dihedrals } REMARKS segment HB { first NONE; last NONE; auto angles dihedrals } REMARKS segment HC { first NONE; last NONE; auto angles dihedrals } REMARKS segment HD { first NONE; last NONE; auto angles dihedrals } REMARKS segment HE { first NONE; last NONE; auto angles dihedrals } REMARKS segment HF { first NONE; last NONE; auto angles dihedrals } REMARKS segment HG { first NONE; last NONE; auto angles dihedrals } REMARKS segment HH { first NONE; last NONE; auto angles dihedrals } REMARKS segment HI { first NONE; last NONE; auto angles dihedrals } REMARKS segment HJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment HK { first NONE; last NONE; auto angles dihedrals } REMARKS segment HL { first NONE; last NONE; auto angles dihedrals } REMARKS segment HM { first NONE; last NONE; auto angles dihedrals } REMARKS segment HN { first NONE; last NONE; auto angles dihedrals } REMARKS segment HO { first NONE; last NONE; auto angles dihedrals } REMARKS segment HP { first NONE; last NONE; auto angles dihedrals } REMARKS segment HQ { first NONE; last NONE; auto angles dihedrals } REMARKS segment HR { first NONE; last NONE; auto angles dihedrals } REMARKS segment HS { first NONE; last NONE; auto angles dihedrals } REMARKS segment HT { first NONE; last NONE; auto angles dihedrals } REMARKS segment HU { first NONE; last NONE; auto angles dihedrals } REMARKS segment HV { first NONE; last NONE; auto angles dihedrals } REMARKS segment HW { first NONE; last NONE; auto angles dihedrals } REMARKS segment HX { first NONE; last NONE; auto angles dihedrals } REMARKS segment HY { first NONE; last NONE; auto angles dihedrals } REMARKS segment HZ { first NONE; last NONE; auto angles dihedrals } REMARKS segment IA { first NONE; last NONE; auto angles dihedrals } REMARKS segment IB { first NONE; last NONE; auto angles dihedrals } REMARKS segment IC { first NONE; last NONE; auto angles dihedrals } REMARKS segment ID { first NONE; last NONE; auto angles dihedrals } REMARKS segment IE { first NONE; last NONE; auto angles dihedrals } REMARKS segment IF { first NONE; last NONE; auto angles dihedrals } REMARKS segment IG { first NONE; last NONE; auto angles dihedrals } REMARKS segment IH { first NONE; last NONE; auto angles dihedrals } REMARKS segment II { first NONE; last NONE; auto angles dihedrals } REMARKS segment IJ { first NONE; last NONE; auto angles dihedrals } REMARKS segment IK { first NONE; last NONE; auto angles dihedrals } REMARKS patch DIPP A:2 A:1 REMARKS patch DIPP A:3 A:2 REMARKS patch DIPP A:4 A:3 REMARKS patch DIPP A:5 A:4 REMARKS patch DIPP A:6 A:5 REMARKS patch DIPP A:7 A:6 REMARKS patch DIPP A:8 A:7 REMARKS patch DIPP A:9 A:8 REMARKS patch PCOA A:1 REMARKS patch PCOC A:9 REMARKS patch DIPP B:2 B:1 REMARKS patch DIPP B:3 B:2 REMARKS patch DIPP B:4 B:3 REMARKS patch DIPP B:5 B:4 REMARKS patch DIPP B:6 B:5 REMARKS patch DIPP B:7 B:6 REMARKS patch DIPP B:8 B:7 REMARKS patch DIPP B:9 B:8 REMARKS patch PCOA B:1 REMARKS patch PCOC B:9 REMARKS patch DIPP C:2 C:1 REMARKS patch DIPP C:3 C:2 REMARKS patch DIPP C:4 C:3 REMARKS patch DIPP C:5 C:4 REMARKS patch DIPP C:6 C:5 REMARKS patch DIPP C:7 C:6 REMARKS patch DIPP C:8 C:7 REMARKS patch DIPP C:9 C:8 REMARKS patch PCOA C:1 REMARKS patch PCOC C:9 REMARKS patch DIPP D:2 D:1 REMARKS patch DIPP D:3 D:2 REMARKS patch DIPP D:4 D:3 REMARKS patch DIPP D:5 D:4 REMARKS patch DIPP D:6 D:5 REMARKS patch DIPP D:7 D:6 REMARKS patch DIPP D:8 D:7 REMARKS patch DIPP D:9 D:8 REMARKS patch PCOA D:1 REMARKS patch PCOC D:9 REMARKS patch DIPP E:2 E:1 REMARKS patch DIPP E:3 E:2 REMARKS patch DIPP E:4 E:3 REMARKS patch DIPP E:5 E:4 REMARKS patch DIPP E:6 E:5 REMARKS patch DIPP E:7 E:6 REMARKS patch DIPP E:8 E:7 REMARKS patch DIPP E:9 E:8 REMARKS patch PCOA E:1 REMARKS patch PCOC E:9 REMARKS patch DIPP F:2 F:1 REMARKS patch DIPP F:3 F:2 REMARKS patch DIPP F:4 F:3 REMARKS patch DIPP F:5 F:4 REMARKS patch DIPP F:6 F:5 REMARKS patch DIPP F:7 F:6 REMARKS patch DIPP F:8 F:7 REMARKS patch DIPP F:9 F:8 REMARKS patch PCOA F:1 REMARKS patch PCOC F:9 REMARKS patch DIPP G:2 G:1 REMARKS patch DIPP G:3 G:2 REMARKS patch DIPP G:4 G:3 REMARKS patch DIPP G:5 G:4 REMARKS patch DIPP G:6 G:5 REMARKS patch DIPP G:7 G:6 REMARKS patch DIPP G:8 G:7 REMARKS patch DIPP G:9 G:8 REMARKS patch PCOA G:1 REMARKS patch PCOC G:9 REMARKS patch DIPP H:2 H:1 REMARKS patch DIPP H:3 H:2 REMARKS patch DIPP H:4 H:3 REMARKS patch DIPP H:5 H:4 REMARKS patch DIPP H:6 H:5 REMARKS patch DIPP H:7 H:6 REMARKS patch DIPP H:8 H:7 REMARKS patch DIPP H:9 H:8 REMARKS patch PCOA H:1 REMARKS patch PCOC H:9 REMARKS patch DIPP I:2 I:1 REMARKS patch DIPP I:3 I:2 REMARKS patch DIPP I:4 I:3 REMARKS patch DIPP I:5 I:4 REMARKS patch DIPP I:6 I:5 REMARKS patch DIPP I:7 I:6 REMARKS patch DIPP I:8 I:7 REMARKS patch DIPP I:9 I:8 REMARKS patch PCOA I:1 REMARKS patch PCOC I:9 REMARKS patch DIPP J:2 J:1 REMARKS patch DIPP J:3 J:2 REMARKS patch DIPP J:4 J:3 REMARKS patch DIPP J:5 J:4 REMARKS patch DIPP J:6 J:5 REMARKS patch DIPP J:7 J:6 REMARKS patch DIPP J:8 J:7 REMARKS patch DIPP J:9 J:8 REMARKS patch PCOA J:1 REMARKS patch PCOC J:9 REMARKS patch DIPP K:2 K:1 REMARKS patch DIPP K:3 K:2 REMARKS patch DIPP K:4 K:3 REMARKS patch DIPP K:5 K:4 REMARKS patch DIPP K:6 K:5 REMARKS patch DIPP K:7 K:6 REMARKS patch DIPP K:8 K:7 REMARKS patch DIPP K:9 K:8 REMARKS patch PCOA K:1 REMARKS patch PCOC K:9 REMARKS patch DIPP L:2 L:1 REMARKS patch DIPP L:3 L:2 REMARKS patch DIPP L:4 L:3 REMARKS patch DIPP L:5 L:4 REMARKS patch DIPP L:6 L:5 REMARKS patch DIPP L:7 L:6 REMARKS patch DIPP L:8 L:7 REMARKS patch DIPP L:9 L:8 REMARKS patch PCOA L:1 REMARKS patch PCOC L:9 REMARKS patch DIPP M:2 M:1 REMARKS patch DIPP M:3 M:2 REMARKS patch DIPP M:4 M:3 REMARKS patch DIPP M:5 M:4 REMARKS patch DIPP M:6 M:5 REMARKS patch DIPP M:7 M:6 REMARKS patch DIPP M:8 M:7 REMARKS patch DIPP M:9 M:8 REMARKS patch PCOA M:1 REMARKS patch PCOC M:9 REMARKS patch DIPP N:2 N:1 REMARKS patch DIPP N:3 N:2 REMARKS patch DIPP N:4 N:3 REMARKS patch DIPP N:5 N:4 REMARKS patch DIPP N:6 N:5 REMARKS patch DIPP N:7 N:6 REMARKS patch DIPP N:8 N:7 REMARKS patch DIPP N:9 N:8 REMARKS patch PCOA N:1 REMARKS patch PCOC N:9 REMARKS patch DIPP O:2 O:1 REMARKS patch DIPP O:3 O:2 REMARKS patch DIPP O:4 O:3 REMARKS patch DIPP O:5 O:4 REMARKS patch DIPP O:6 O:5 REMARKS patch DIPP O:7 O:6 REMARKS patch DIPP O:8 O:7 REMARKS patch DIPP O:9 O:8 REMARKS patch PCOA O:1 REMARKS patch PCOC O:9 REMARKS patch DIPP P:2 P:1 REMARKS patch DIPP P:3 P:2 REMARKS patch DIPP P:4 P:3 REMARKS patch DIPP P:5 P:4 REMARKS patch DIPP P:6 P:5 REMARKS patch DIPP P:7 P:6 REMARKS patch DIPP P:8 P:7 REMARKS patch DIPP P:9 P:8 REMARKS patch PCOA P:1 REMARKS patch PCOC P:9 REMARKS patch DIPP Q:2 Q:1 REMARKS patch DIPP Q:3 Q:2 REMARKS patch DIPP Q:4 Q:3 REMARKS patch DIPP Q:5 Q:4 REMARKS patch DIPP Q:6 Q:5 REMARKS patch DIPP Q:7 Q:6 REMARKS patch DIPP Q:8 Q:7 REMARKS patch DIPP Q:9 Q:8 REMARKS patch PCOA Q:1 REMARKS patch PCOC Q:9 REMARKS patch DIPP R:2 R:1 REMARKS patch DIPP R:3 R:2 REMARKS patch DIPP R:4 R:3 REMARKS patch DIPP R:5 R:4 REMARKS patch DIPP R:6 R:5 REMARKS patch DIPP R:7 R:6 REMARKS patch DIPP R:8 R:7 REMARKS patch DIPP R:9 R:8 REMARKS patch PCOA R:1 REMARKS patch PCOC R:9 REMARKS patch DIPP S:2 S:1 REMARKS patch DIPP S:3 S:2 REMARKS patch DIPP S:4 S:3 REMARKS patch DIPP S:5 S:4 REMARKS patch DIPP S:6 S:5 REMARKS patch DIPP S:7 S:6 REMARKS patch DIPP S:8 S:7 REMARKS patch DIPP S:9 S:8 REMARKS patch PCOA S:1 REMARKS patch PCOC S:9 REMARKS patch DIPP T:2 T:1 REMARKS patch DIPP T:3 T:2 REMARKS patch DIPP T:4 T:3 REMARKS patch DIPP T:5 T:4 REMARKS patch DIPP T:6 T:5 REMARKS patch DIPP T:7 T:6 REMARKS patch DIPP T:8 T:7 REMARKS patch DIPP T:9 T:8 REMARKS patch PCOA T:1 REMARKS patch PCOC T:9 REMARKS patch DIPP U:2 U:1 REMARKS patch DIPP U:3 U:2 REMARKS patch DIPP U:4 U:3 REMARKS patch DIPP U:5 U:4 REMARKS patch DIPP U:6 U:5 REMARKS patch DIPP U:7 U:6 REMARKS patch DIPP U:8 U:7 REMARKS patch DIPP U:9 U:8 REMARKS patch PCOA U:1 REMARKS patch PCOC U:9 REMARKS patch DIPP V:2 V:1 REMARKS patch DIPP V:3 V:2 REMARKS patch DIPP V:4 V:3 REMARKS patch DIPP V:5 V:4 REMARKS patch DIPP V:6 V:5 REMARKS patch DIPP V:7 V:6 REMARKS patch DIPP V:8 V:7 REMARKS patch DIPP V:9 V:8 REMARKS patch PCOA V:1 REMARKS patch PCOC V:9 REMARKS patch DIPP W:2 W:1 REMARKS patch DIPP W:3 W:2 REMARKS patch DIPP W:4 W:3 REMARKS patch DIPP W:5 W:4 REMARKS patch DIPP W:6 W:5 REMARKS patch DIPP W:7 W:6 REMARKS patch DIPP W:8 W:7 REMARKS patch DIPP W:9 W:8 REMARKS patch PCOA W:1 REMARKS patch PCOC W:9 REMARKS patch DIPP X:2 X:1 REMARKS patch DIPP X:3 X:2 REMARKS patch DIPP X:4 X:3 REMARKS patch DIPP X:5 X:4 REMARKS patch DIPP X:6 X:5 REMARKS patch DIPP X:7 X:6 REMARKS patch DIPP X:8 X:7 REMARKS patch DIPP X:9 X:8 REMARKS patch PCOA X:1 REMARKS patch PCOC X:9 REMARKS patch DIPP Y:2 Y:1 REMARKS patch DIPP Y:3 Y:2 REMARKS patch DIPP Y:4 Y:3 REMARKS patch DIPP Y:5 Y:4 REMARKS patch DIPP Y:6 Y:5 REMARKS patch DIPP Y:7 Y:6 REMARKS patch DIPP Y:8 Y:7 REMARKS patch DIPP Y:9 Y:8 REMARKS patch PCOA Y:1 REMARKS patch PCOC Y:9 REMARKS patch DIPP Z:2 Z:1 REMARKS patch DIPP Z:3 Z:2 REMARKS patch DIPP Z:4 Z:3 REMARKS patch DIPP Z:5 Z:4 REMARKS patch DIPP Z:6 Z:5 REMARKS patch DIPP Z:7 Z:6 REMARKS patch DIPP Z:8 Z:7 REMARKS patch DIPP Z:9 Z:8 REMARKS patch PCOA Z:1 REMARKS patch PCOC Z:9 REMARKS patch DIPP AA:2 AA:1 REMARKS patch DIPP AA:3 AA:2 REMARKS patch DIPP AA:4 AA:3 REMARKS patch DIPP AA:5 AA:4 REMARKS patch DIPP AA:6 AA:5 REMARKS patch DIPP AA:7 AA:6 REMARKS patch DIPP AA:8 AA:7 REMARKS patch DIPP AA:9 AA:8 REMARKS patch PCOA AA:1 REMARKS patch PCOC AA:9 REMARKS patch DIPP AB:2 AB:1 REMARKS patch DIPP AB:3 AB:2 REMARKS patch DIPP AB:4 AB:3 REMARKS patch DIPP AB:5 AB:4 REMARKS patch DIPP AB:6 AB:5 REMARKS patch DIPP AB:7 AB:6 REMARKS patch DIPP AB:8 AB:7 REMARKS patch DIPP AB:9 AB:8 REMARKS patch PCOA AB:1 REMARKS patch PCOC AB:9 REMARKS patch DIPP AC:2 AC:1 REMARKS patch DIPP AC:3 AC:2 REMARKS patch DIPP AC:4 AC:3 REMARKS patch DIPP AC:5 AC:4 REMARKS patch DIPP AC:6 AC:5 REMARKS patch DIPP AC:7 AC:6 REMARKS patch DIPP AC:8 AC:7 REMARKS patch DIPP AC:9 AC:8 REMARKS patch PCOA AC:1 REMARKS patch PCOC AC:9 REMARKS patch DIPP AD:2 AD:1 REMARKS patch DIPP AD:3 AD:2 REMARKS patch DIPP AD:4 AD:3 REMARKS patch DIPP AD:5 AD:4 REMARKS patch DIPP AD:6 AD:5 REMARKS patch DIPP AD:7 AD:6 REMARKS patch DIPP AD:8 AD:7 REMARKS patch DIPP AD:9 AD:8 REMARKS patch PCOA AD:1 REMARKS patch PCOC AD:9 REMARKS patch DIPP AE:2 AE:1 REMARKS patch DIPP AE:3 AE:2 REMARKS patch DIPP AE:4 AE:3 REMARKS patch DIPP AE:5 AE:4 REMARKS patch DIPP AE:6 AE:5 REMARKS patch DIPP AE:7 AE:6 REMARKS patch DIPP AE:8 AE:7 REMARKS patch DIPP AE:9 AE:8 REMARKS patch PCOA AE:1 REMARKS patch PCOC AE:9 REMARKS patch DIPP AF:2 AF:1 REMARKS patch DIPP AF:3 AF:2 REMARKS patch DIPP AF:4 AF:3 REMARKS patch DIPP AF:5 AF:4 REMARKS patch DIPP AF:6 AF:5 REMARKS patch DIPP AF:7 AF:6 REMARKS patch DIPP AF:8 AF:7 REMARKS patch DIPP AF:9 AF:8 REMARKS patch PCOA AF:1 REMARKS patch PCOC AF:9 REMARKS patch DIPP AG:2 AG:1 REMARKS patch DIPP AG:3 AG:2 REMARKS patch DIPP AG:4 AG:3 REMARKS patch DIPP AG:5 AG:4 REMARKS patch DIPP AG:6 AG:5 REMARKS patch DIPP AG:7 AG:6 REMARKS patch DIPP AG:8 AG:7 REMARKS patch DIPP AG:9 AG:8 REMARKS patch PCOA AG:1 REMARKS patch PCOC AG:9 REMARKS patch DIPP AH:2 AH:1 REMARKS patch DIPP AH:3 AH:2 REMARKS patch DIPP AH:4 AH:3 REMARKS patch DIPP AH:5 AH:4 REMARKS patch DIPP AH:6 AH:5 REMARKS patch DIPP AH:7 AH:6 REMARKS patch DIPP AH:8 AH:7 REMARKS patch DIPP AH:9 AH:8 REMARKS patch PCOA AH:1 REMARKS patch PCOC AH:9 REMARKS patch DIPP AI:2 AI:1 REMARKS patch DIPP AI:3 AI:2 REMARKS patch DIPP AI:4 AI:3 REMARKS patch DIPP AI:5 AI:4 REMARKS patch DIPP AI:6 AI:5 REMARKS patch DIPP AI:7 AI:6 REMARKS patch DIPP AI:8 AI:7 REMARKS patch DIPP AI:9 AI:8 REMARKS patch PCOA AI:1 REMARKS patch PCOC AI:9 REMARKS patch DIPP AJ:2 AJ:1 REMARKS patch DIPP AJ:3 AJ:2 REMARKS patch DIPP AJ:4 AJ:3 REMARKS patch DIPP AJ:5 AJ:4 REMARKS patch DIPP AJ:6 AJ:5 REMARKS patch DIPP AJ:7 AJ:6 REMARKS patch DIPP AJ:8 AJ:7 REMARKS patch DIPP AJ:9 AJ:8 REMARKS patch PCOA AJ:1 REMARKS patch PCOC AJ:9 REMARKS patch DIPP AK:2 AK:1 REMARKS patch DIPP AK:3 AK:2 REMARKS patch DIPP AK:4 AK:3 REMARKS patch DIPP AK:5 AK:4 REMARKS patch DIPP AK:6 AK:5 REMARKS patch DIPP AK:7 AK:6 REMARKS patch DIPP AK:8 AK:7 REMARKS patch DIPP AK:9 AK:8 REMARKS patch PCOA AK:1 REMARKS patch PCOC AK:9 REMARKS patch DIPP AL:2 AL:1 REMARKS patch DIPP AL:3 AL:2 REMARKS patch DIPP AL:4 AL:3 REMARKS patch DIPP AL:5 AL:4 REMARKS patch DIPP AL:6 AL:5 REMARKS patch DIPP AL:7 AL:6 REMARKS patch DIPP AL:8 AL:7 REMARKS patch DIPP AL:9 AL:8 REMARKS patch PCOA AL:1 REMARKS patch PCOC AL:9 REMARKS patch DIPP AM:2 AM:1 REMARKS patch DIPP AM:3 AM:2 REMARKS patch DIPP AM:4 AM:3 REMARKS patch DIPP AM:5 AM:4 REMARKS patch DIPP AM:6 AM:5 REMARKS patch DIPP AM:7 AM:6 REMARKS patch DIPP AM:8 AM:7 REMARKS patch DIPP AM:9 AM:8 REMARKS patch PCOA AM:1 REMARKS patch PCOC AM:9 REMARKS patch DIPP AN:2 AN:1 REMARKS patch DIPP AN:3 AN:2 REMARKS patch DIPP AN:4 AN:3 REMARKS patch DIPP AN:5 AN:4 REMARKS patch DIPP AN:6 AN:5 REMARKS patch DIPP AN:7 AN:6 REMARKS patch DIPP AN:8 AN:7 REMARKS patch DIPP AN:9 AN:8 REMARKS patch PCOA AN:1 REMARKS patch PCOC AN:9 REMARKS patch DIPP AO:2 AO:1 REMARKS patch DIPP AO:3 AO:2 REMARKS patch DIPP AO:4 AO:3 REMARKS patch DIPP AO:5 AO:4 REMARKS patch DIPP AO:6 AO:5 REMARKS patch DIPP AO:7 AO:6 REMARKS patch DIPP AO:8 AO:7 REMARKS patch DIPP AO:9 AO:8 REMARKS patch PCOA AO:1 REMARKS patch PCOC AO:9 REMARKS patch DIPP AP:2 AP:1 REMARKS patch DIPP AP:3 AP:2 REMARKS patch DIPP AP:4 AP:3 REMARKS patch DIPP AP:5 AP:4 REMARKS patch DIPP AP:6 AP:5 REMARKS patch DIPP AP:7 AP:6 REMARKS patch DIPP AP:8 AP:7 REMARKS patch DIPP AP:9 AP:8 REMARKS patch PCOA AP:1 REMARKS patch PCOC AP:9 REMARKS patch DIPP AQ:2 AQ:1 REMARKS patch DIPP AQ:3 AQ:2 REMARKS patch DIPP AQ:4 AQ:3 REMARKS patch DIPP AQ:5 AQ:4 REMARKS patch DIPP AQ:6 AQ:5 REMARKS patch DIPP AQ:7 AQ:6 REMARKS patch DIPP AQ:8 AQ:7 REMARKS patch DIPP AQ:9 AQ:8 REMARKS patch PCOA AQ:1 REMARKS patch PCOC AQ:9 REMARKS patch DIPP AR:2 AR:1 REMARKS patch DIPP AR:3 AR:2 REMARKS patch DIPP AR:4 AR:3 REMARKS patch DIPP AR:5 AR:4 REMARKS patch DIPP AR:6 AR:5 REMARKS patch DIPP AR:7 AR:6 REMARKS patch DIPP AR:8 AR:7 REMARKS patch DIPP AR:9 AR:8 REMARKS patch PCOA AR:1 REMARKS patch PCOC AR:9 REMARKS patch DIPP AS:2 AS:1 REMARKS patch DIPP AS:3 AS:2 REMARKS patch DIPP AS:4 AS:3 REMARKS patch DIPP AS:5 AS:4 REMARKS patch DIPP AS:6 AS:5 REMARKS patch DIPP AS:7 AS:6 REMARKS patch DIPP AS:8 AS:7 REMARKS patch DIPP AS:9 AS:8 REMARKS patch PCOA AS:1 REMARKS patch PCOC AS:9 REMARKS patch DIPP AT:2 AT:1 REMARKS patch DIPP AT:3 AT:2 REMARKS patch DIPP AT:4 AT:3 REMARKS patch DIPP AT:5 AT:4 REMARKS patch DIPP AT:6 AT:5 REMARKS patch DIPP AT:7 AT:6 REMARKS patch DIPP AT:8 AT:7 REMARKS patch DIPP AT:9 AT:8 REMARKS patch PCOA AT:1 REMARKS patch PCOC AT:9 REMARKS patch DIPP AU:2 AU:1 REMARKS patch DIPP AU:3 AU:2 REMARKS patch DIPP AU:4 AU:3 REMARKS patch DIPP AU:5 AU:4 REMARKS patch DIPP AU:6 AU:5 REMARKS patch DIPP AU:7 AU:6 REMARKS patch DIPP AU:8 AU:7 REMARKS patch DIPP AU:9 AU:8 REMARKS patch PCOA AU:1 REMARKS patch PCOC AU:9 REMARKS patch DIPP AV:2 AV:1 REMARKS patch DIPP AV:3 AV:2 REMARKS patch DIPP AV:4 AV:3 REMARKS patch DIPP AV:5 AV:4 REMARKS patch DIPP AV:6 AV:5 REMARKS patch DIPP AV:7 AV:6 REMARKS patch DIPP AV:8 AV:7 REMARKS patch DIPP AV:9 AV:8 REMARKS patch PCOA AV:1 REMARKS patch PCOC AV:9 REMARKS patch DIPP AW:2 AW:1 REMARKS patch DIPP AW:3 AW:2 REMARKS patch DIPP AW:4 AW:3 REMARKS patch DIPP AW:5 AW:4 REMARKS patch DIPP AW:6 AW:5 REMARKS patch DIPP AW:7 AW:6 REMARKS patch DIPP AW:8 AW:7 REMARKS patch DIPP AW:9 AW:8 REMARKS patch PCOA AW:1 REMARKS patch PCOC AW:9 REMARKS patch DIPP AX:2 AX:1 REMARKS patch DIPP AX:3 AX:2 REMARKS patch DIPP AX:4 AX:3 REMARKS patch DIPP AX:5 AX:4 REMARKS patch DIPP AX:6 AX:5 REMARKS patch DIPP AX:7 AX:6 REMARKS patch DIPP AX:8 AX:7 REMARKS patch DIPP AX:9 AX:8 REMARKS patch PCOA AX:1 REMARKS patch PCOC AX:9 REMARKS patch DIPP AY:2 AY:1 REMARKS patch DIPP AY:3 AY:2 REMARKS patch DIPP AY:4 AY:3 REMARKS patch DIPP AY:5 AY:4 REMARKS patch DIPP AY:6 AY:5 REMARKS patch DIPP AY:7 AY:6 REMARKS patch DIPP AY:8 AY:7 REMARKS patch DIPP AY:9 AY:8 REMARKS patch PCOA AY:1 REMARKS patch PCOC AY:9 REMARKS patch DIPP AZ:2 AZ:1 REMARKS patch DIPP AZ:3 AZ:2 REMARKS patch DIPP AZ:4 AZ:3 REMARKS patch DIPP AZ:5 AZ:4 REMARKS patch DIPP AZ:6 AZ:5 REMARKS patch DIPP AZ:7 AZ:6 REMARKS patch DIPP AZ:8 AZ:7 REMARKS patch DIPP AZ:9 AZ:8 REMARKS patch PCOA AZ:1 REMARKS patch PCOC AZ:9 REMARKS patch DIPP BA:2 BA:1 REMARKS patch DIPP BA:3 BA:2 REMARKS patch DIPP BA:4 BA:3 REMARKS patch DIPP BA:5 BA:4 REMARKS patch DIPP BA:6 BA:5 REMARKS patch DIPP BA:7 BA:6 REMARKS patch DIPP BA:8 BA:7 REMARKS patch DIPP BA:9 BA:8 REMARKS patch PCOA BA:1 REMARKS patch PCOC BA:9 REMARKS patch DIPP BB:2 BB:1 REMARKS patch DIPP BB:3 BB:2 REMARKS patch DIPP BB:4 BB:3 REMARKS patch DIPP BB:5 BB:4 REMARKS patch DIPP BB:6 BB:5 REMARKS patch DIPP BB:7 BB:6 REMARKS patch DIPP BB:8 BB:7 REMARKS patch DIPP BB:9 BB:8 REMARKS patch PCOA BB:1 REMARKS patch PCOC BB:9 REMARKS patch DIPP BC:2 BC:1 REMARKS patch DIPP BC:3 BC:2 REMARKS patch DIPP BC:4 BC:3 REMARKS patch DIPP BC:5 BC:4 REMARKS patch DIPP BC:6 BC:5 REMARKS patch DIPP BC:7 BC:6 REMARKS patch DIPP BC:8 BC:7 REMARKS patch DIPP BC:9 BC:8 REMARKS patch PCOA BC:1 REMARKS patch PCOC BC:9 REMARKS patch DIPP BD:2 BD:1 REMARKS patch DIPP BD:3 BD:2 REMARKS patch DIPP BD:4 BD:3 REMARKS patch DIPP BD:5 BD:4 REMARKS patch DIPP BD:6 BD:5 REMARKS patch DIPP BD:7 BD:6 REMARKS patch DIPP BD:8 BD:7 REMARKS patch DIPP BD:9 BD:8 REMARKS patch PCOA BD:1 REMARKS patch PCOC BD:9 REMARKS patch DIPP BE:2 BE:1 REMARKS patch DIPP BE:3 BE:2 REMARKS patch DIPP BE:4 BE:3 REMARKS patch DIPP BE:5 BE:4 REMARKS patch DIPP BE:6 BE:5 REMARKS patch DIPP BE:7 BE:6 REMARKS patch DIPP BE:8 BE:7 REMARKS patch DIPP BE:9 BE:8 REMARKS patch PCOA BE:1 REMARKS patch PCOC BE:9 REMARKS patch DIPP BF:2 BF:1 REMARKS patch DIPP BF:3 BF:2 REMARKS patch DIPP BF:4 BF:3 REMARKS patch DIPP BF:5 BF:4 REMARKS patch DIPP BF:6 BF:5 REMARKS patch DIPP BF:7 BF:6 REMARKS patch DIPP BF:8 BF:7 REMARKS patch DIPP BF:9 BF:8 REMARKS patch PCOA BF:1 REMARKS patch PCOC BF:9 REMARKS patch DIPP BG:2 BG:1 REMARKS patch DIPP BG:3 BG:2 REMARKS patch DIPP BG:4 BG:3 REMARKS patch DIPP BG:5 BG:4 REMARKS patch DIPP BG:6 BG:5 REMARKS patch DIPP BG:7 BG:6 REMARKS patch DIPP BG:8 BG:7 REMARKS patch DIPP BG:9 BG:8 REMARKS patch PCOA BG:1 REMARKS patch PCOC BG:9 REMARKS patch DIPP BH:2 BH:1 REMARKS patch DIPP BH:3 BH:2 REMARKS patch DIPP BH:4 BH:3 REMARKS patch DIPP BH:5 BH:4 REMARKS patch DIPP BH:6 BH:5 REMARKS patch DIPP BH:7 BH:6 REMARKS patch DIPP BH:8 BH:7 REMARKS patch DIPP BH:9 BH:8 REMARKS patch PCOA BH:1 REMARKS patch PCOC BH:9 REMARKS patch DIPP BI:2 BI:1 REMARKS patch DIPP BI:3 BI:2 REMARKS patch DIPP BI:4 BI:3 REMARKS patch DIPP BI:5 BI:4 REMARKS patch DIPP BI:6 BI:5 REMARKS patch DIPP BI:7 BI:6 REMARKS patch DIPP BI:8 BI:7 REMARKS patch DIPP BI:9 BI:8 REMARKS patch PCOA BI:1 REMARKS patch PCOC BI:9 REMARKS patch DIPP BJ:2 BJ:1 REMARKS patch DIPP BJ:3 BJ:2 REMARKS patch DIPP BJ:4 BJ:3 REMARKS patch DIPP BJ:5 BJ:4 REMARKS patch DIPP BJ:6 BJ:5 REMARKS patch DIPP BJ:7 BJ:6 REMARKS patch DIPP BJ:8 BJ:7 REMARKS patch DIPP BJ:9 BJ:8 REMARKS patch PCOA BJ:1 REMARKS patch PCOC BJ:9 REMARKS patch DIPP BK:2 BK:1 REMARKS patch DIPP BK:3 BK:2 REMARKS patch DIPP BK:4 BK:3 REMARKS patch DIPP BK:5 BK:4 REMARKS patch DIPP BK:6 BK:5 REMARKS patch DIPP BK:7 BK:6 REMARKS patch DIPP BK:8 BK:7 REMARKS patch DIPP BK:9 BK:8 REMARKS patch PCOA BK:1 REMARKS patch PCOC BK:9 REMARKS patch DIPP BL:2 BL:1 REMARKS patch DIPP BL:3 BL:2 REMARKS patch DIPP BL:4 BL:3 REMARKS patch DIPP BL:5 BL:4 REMARKS patch DIPP BL:6 BL:5 REMARKS patch DIPP BL:7 BL:6 REMARKS patch DIPP BL:8 BL:7 REMARKS patch DIPP BL:9 BL:8 REMARKS patch PCOA BL:1 REMARKS patch PCOC BL:9 REMARKS patch DIPP BM:2 BM:1 REMARKS patch DIPP BM:3 BM:2 REMARKS patch DIPP BM:4 BM:3 REMARKS patch DIPP BM:5 BM:4 REMARKS patch DIPP BM:6 BM:5 REMARKS patch DIPP BM:7 BM:6 REMARKS patch DIPP BM:8 BM:7 REMARKS patch DIPP BM:9 BM:8 REMARKS patch PCOA BM:1 REMARKS patch PCOC BM:9 REMARKS patch DIPP BN:2 BN:1 REMARKS patch DIPP BN:3 BN:2 REMARKS patch DIPP BN:4 BN:3 REMARKS patch DIPP BN:5 BN:4 REMARKS patch DIPP BN:6 BN:5 REMARKS patch DIPP BN:7 BN:6 REMARKS patch DIPP BN:8 BN:7 REMARKS patch DIPP BN:9 BN:8 REMARKS patch PCOA BN:1 REMARKS patch PCOC BN:9 REMARKS patch DIPP BO:2 BO:1 REMARKS patch DIPP BO:3 BO:2 REMARKS patch DIPP BO:4 BO:3 REMARKS patch DIPP BO:5 BO:4 REMARKS patch DIPP BO:6 BO:5 REMARKS patch DIPP BO:7 BO:6 REMARKS patch DIPP BO:8 BO:7 REMARKS patch DIPP BO:9 BO:8 REMARKS patch PCOA BO:1 REMARKS patch PCOC BO:9 REMARKS patch DIPP BP:2 BP:1 REMARKS patch DIPP BP:3 BP:2 REMARKS patch DIPP BP:4 BP:3 REMARKS patch DIPP BP:5 BP:4 REMARKS patch DIPP BP:6 BP:5 REMARKS patch DIPP BP:7 BP:6 REMARKS patch DIPP BP:8 BP:7 REMARKS patch DIPP BP:9 BP:8 REMARKS patch PCOA BP:1 REMARKS patch PCOC BP:9 REMARKS patch DIPP BQ:2 BQ:1 REMARKS patch DIPP BQ:3 BQ:2 REMARKS patch DIPP BQ:4 BQ:3 REMARKS patch DIPP BQ:5 BQ:4 REMARKS patch DIPP BQ:6 BQ:5 REMARKS patch DIPP BQ:7 BQ:6 REMARKS patch DIPP BQ:8 BQ:7 REMARKS patch DIPP BQ:9 BQ:8 REMARKS patch PCOA BQ:1 REMARKS patch PCOC BQ:9 REMARKS patch DIPP BR:2 BR:1 REMARKS patch DIPP BR:3 BR:2 REMARKS patch DIPP BR:4 BR:3 REMARKS patch DIPP BR:5 BR:4 REMARKS patch DIPP BR:6 BR:5 REMARKS patch DIPP BR:7 BR:6 REMARKS patch DIPP BR:8 BR:7 REMARKS patch DIPP BR:9 BR:8 REMARKS patch PCOA BR:1 REMARKS patch PCOC BR:9 REMARKS patch DIPP BS:2 BS:1 REMARKS patch DIPP BS:3 BS:2 REMARKS patch DIPP BS:4 BS:3 REMARKS patch DIPP BS:5 BS:4 REMARKS patch DIPP BS:6 BS:5 REMARKS patch DIPP BS:7 BS:6 REMARKS patch DIPP BS:8 BS:7 REMARKS patch DIPP BS:9 BS:8 REMARKS patch PCOA BS:1 REMARKS patch PCOC BS:9 REMARKS patch DIPP BT:2 BT:1 REMARKS patch DIPP BT:3 BT:2 REMARKS patch DIPP BT:4 BT:3 REMARKS patch DIPP BT:5 BT:4 REMARKS patch DIPP BT:6 BT:5 REMARKS patch DIPP BT:7 BT:6 REMARKS patch DIPP BT:8 BT:7 REMARKS patch DIPP BT:9 BT:8 REMARKS patch PCOA BT:1 REMARKS patch PCOC BT:9 REMARKS patch DIPP BU:2 BU:1 REMARKS patch DIPP BU:3 BU:2 REMARKS patch DIPP BU:4 BU:3 REMARKS patch DIPP BU:5 BU:4 REMARKS patch DIPP BU:6 BU:5 REMARKS patch DIPP BU:7 BU:6 REMARKS patch DIPP BU:8 BU:7 REMARKS patch DIPP BU:9 BU:8 REMARKS patch PCOA BU:1 REMARKS patch PCOC BU:9 REMARKS patch DIPP BV:2 BV:1 REMARKS patch DIPP BV:3 BV:2 REMARKS patch DIPP BV:4 BV:3 REMARKS patch DIPP BV:5 BV:4 REMARKS patch DIPP BV:6 BV:5 REMARKS patch DIPP BV:7 BV:6 REMARKS patch DIPP BV:8 BV:7 REMARKS patch DIPP BV:9 BV:8 REMARKS patch PCOA BV:1 REMARKS patch PCOC BV:9 REMARKS patch DIPP BW:2 BW:1 REMARKS patch DIPP BW:3 BW:2 REMARKS patch DIPP BW:4 BW:3 REMARKS patch DIPP BW:5 BW:4 REMARKS patch DIPP BW:6 BW:5 REMARKS patch DIPP BW:7 BW:6 REMARKS patch DIPP BW:8 BW:7 REMARKS patch DIPP BW:9 BW:8 REMARKS patch PCOA BW:1 REMARKS patch PCOC BW:9 REMARKS patch DIPP BX:2 BX:1 REMARKS patch DIPP BX:3 BX:2 REMARKS patch DIPP BX:4 BX:3 REMARKS patch DIPP BX:5 BX:4 REMARKS patch DIPP BX:6 BX:5 REMARKS patch DIPP BX:7 BX:6 REMARKS patch DIPP BX:8 BX:7 REMARKS patch DIPP BX:9 BX:8 REMARKS patch PCOA BX:1 REMARKS patch PCOC BX:9 REMARKS patch DIPP BY:2 BY:1 REMARKS patch DIPP BY:3 BY:2 REMARKS patch DIPP BY:4 BY:3 REMARKS patch DIPP BY:5 BY:4 REMARKS patch DIPP BY:6 BY:5 REMARKS patch DIPP BY:7 BY:6 REMARKS patch DIPP BY:8 BY:7 REMARKS patch DIPP BY:9 BY:8 REMARKS patch PCOA BY:1 REMARKS patch PCOC BY:9 REMARKS patch DIPP BZ:2 BZ:1 REMARKS patch DIPP BZ:3 BZ:2 REMARKS patch DIPP BZ:4 BZ:3 REMARKS patch DIPP BZ:5 BZ:4 REMARKS patch DIPP BZ:6 BZ:5 REMARKS patch DIPP BZ:7 BZ:6 REMARKS patch DIPP BZ:8 BZ:7 REMARKS patch DIPP BZ:9 BZ:8 REMARKS patch PCOA BZ:1 REMARKS patch PCOC BZ:9 REMARKS patch DIPP CA:2 CA:1 REMARKS patch DIPP CA:3 CA:2 REMARKS patch DIPP CA:4 CA:3 REMARKS patch DIPP CA:5 CA:4 REMARKS patch DIPP CA:6 CA:5 REMARKS patch DIPP CA:7 CA:6 REMARKS patch DIPP CA:8 CA:7 REMARKS patch DIPP CA:9 CA:8 REMARKS patch PCOA CA:1 REMARKS patch PCOC CA:9 REMARKS patch DIPP CB:2 CB:1 REMARKS patch DIPP CB:3 CB:2 REMARKS patch DIPP CB:4 CB:3 REMARKS patch DIPP CB:5 CB:4 REMARKS patch DIPP CB:6 CB:5 REMARKS patch DIPP CB:7 CB:6 REMARKS patch DIPP CB:8 CB:7 REMARKS patch DIPP CB:9 CB:8 REMARKS patch PCOA CB:1 REMARKS patch PCOC CB:9 REMARKS patch DIPP CC:2 CC:1 REMARKS patch DIPP CC:3 CC:2 REMARKS patch DIPP CC:4 CC:3 REMARKS patch DIPP CC:5 CC:4 REMARKS patch DIPP CC:6 CC:5 REMARKS patch DIPP CC:7 CC:6 REMARKS patch DIPP CC:8 CC:7 REMARKS patch DIPP CC:9 CC:8 REMARKS patch PCOA CC:1 REMARKS patch PCOC CC:9 REMARKS patch DIPP CD:2 CD:1 REMARKS patch DIPP CD:3 CD:2 REMARKS patch DIPP CD:4 CD:3 REMARKS patch DIPP CD:5 CD:4 REMARKS patch DIPP CD:6 CD:5 REMARKS patch DIPP CD:7 CD:6 REMARKS patch DIPP CD:8 CD:7 REMARKS patch DIPP CD:9 CD:8 REMARKS patch PCOA CD:1 REMARKS patch PCOC CD:9 REMARKS patch DIPP CE:2 CE:1 REMARKS patch DIPP CE:3 CE:2 REMARKS patch DIPP CE:4 CE:3 REMARKS patch DIPP CE:5 CE:4 REMARKS patch DIPP CE:6 CE:5 REMARKS patch DIPP CE:7 CE:6 REMARKS patch DIPP CE:8 CE:7 REMARKS patch DIPP CE:9 CE:8 REMARKS patch PCOA CE:1 REMARKS patch PCOC CE:9 REMARKS patch DIPP CF:2 CF:1 REMARKS patch DIPP CF:3 CF:2 REMARKS patch DIPP CF:4 CF:3 REMARKS patch DIPP CF:5 CF:4 REMARKS patch DIPP CF:6 CF:5 REMARKS patch DIPP CF:7 CF:6 REMARKS patch DIPP CF:8 CF:7 REMARKS patch DIPP CF:9 CF:8 REMARKS patch PCOA CF:1 REMARKS patch PCOC CF:9 REMARKS patch DIPP CG:2 CG:1 REMARKS patch DIPP CG:3 CG:2 REMARKS patch DIPP CG:4 CG:3 REMARKS patch DIPP CG:5 CG:4 REMARKS patch DIPP CG:6 CG:5 REMARKS patch DIPP CG:7 CG:6 REMARKS patch DIPP CG:8 CG:7 REMARKS patch DIPP CG:9 CG:8 REMARKS patch PCOA CG:1 REMARKS patch PCOC CG:9 REMARKS patch DIPP CH:2 CH:1 REMARKS patch DIPP CH:3 CH:2 REMARKS patch DIPP CH:4 CH:3 REMARKS patch DIPP CH:5 CH:4 REMARKS patch DIPP CH:6 CH:5 REMARKS patch DIPP CH:7 CH:6 REMARKS patch DIPP CH:8 CH:7 REMARKS patch DIPP CH:9 CH:8 REMARKS patch PCOA CH:1 REMARKS patch PCOC CH:9 REMARKS patch DIPP CI:2 CI:1 REMARKS patch DIPP CI:3 CI:2 REMARKS patch DIPP CI:4 CI:3 REMARKS patch DIPP CI:5 CI:4 REMARKS patch DIPP CI:6 CI:5 REMARKS patch DIPP CI:7 CI:6 REMARKS patch DIPP CI:8 CI:7 REMARKS patch DIPP CI:9 CI:8 REMARKS patch PCOA CI:1 REMARKS patch PCOC CI:9 REMARKS patch DIPP CJ:2 CJ:1 REMARKS patch DIPP CJ:3 CJ:2 REMARKS patch DIPP CJ:4 CJ:3 REMARKS patch DIPP CJ:5 CJ:4 REMARKS patch DIPP CJ:6 CJ:5 REMARKS patch DIPP CJ:7 CJ:6 REMARKS patch DIPP CJ:8 CJ:7 REMARKS patch DIPP CJ:9 CJ:8 REMARKS patch PCOA CJ:1 REMARKS patch PCOC CJ:9 REMARKS patch DIPP CK:2 CK:1 REMARKS patch DIPP CK:3 CK:2 REMARKS patch DIPP CK:4 CK:3 REMARKS patch DIPP CK:5 CK:4 REMARKS patch DIPP CK:6 CK:5 REMARKS patch DIPP CK:7 CK:6 REMARKS patch DIPP CK:8 CK:7 REMARKS patch DIPP CK:9 CK:8 REMARKS patch PCOA CK:1 REMARKS patch PCOC CK:9 REMARKS patch DIPP CL:2 CL:1 REMARKS patch DIPP CL:3 CL:2 REMARKS patch DIPP CL:4 CL:3 REMARKS patch DIPP CL:5 CL:4 REMARKS patch DIPP CL:6 CL:5 REMARKS patch DIPP CL:7 CL:6 REMARKS patch DIPP CL:8 CL:7 REMARKS patch DIPP CL:9 CL:8 REMARKS patch PCOA CL:1 REMARKS patch PCOC CL:9 REMARKS patch DIPP CM:2 CM:1 REMARKS patch DIPP CM:3 CM:2 REMARKS patch DIPP CM:4 CM:3 REMARKS patch DIPP CM:5 CM:4 REMARKS patch DIPP CM:6 CM:5 REMARKS patch DIPP CM:7 CM:6 REMARKS patch DIPP CM:8 CM:7 REMARKS patch DIPP CM:9 CM:8 REMARKS patch PCOA CM:1 REMARKS patch PCOC CM:9 REMARKS patch DIPP CN:2 CN:1 REMARKS patch DIPP CN:3 CN:2 REMARKS patch DIPP CN:4 CN:3 REMARKS patch DIPP CN:5 CN:4 REMARKS patch DIPP CN:6 CN:5 REMARKS patch DIPP CN:7 CN:6 REMARKS patch DIPP CN:8 CN:7 REMARKS patch DIPP CN:9 CN:8 REMARKS patch PCOA CN:1 REMARKS patch PCOC CN:9 REMARKS patch DIPP CO:2 CO:1 REMARKS patch DIPP CO:3 CO:2 REMARKS patch DIPP CO:4 CO:3 REMARKS patch DIPP CO:5 CO:4 REMARKS patch DIPP CO:6 CO:5 REMARKS patch DIPP CO:7 CO:6 REMARKS patch DIPP CO:8 CO:7 REMARKS patch DIPP CO:9 CO:8 REMARKS patch PCOA CO:1 REMARKS patch PCOC CO:9 REMARKS patch DIPP CP:2 CP:1 REMARKS patch DIPP CP:3 CP:2 REMARKS patch DIPP CP:4 CP:3 REMARKS patch DIPP CP:5 CP:4 REMARKS patch DIPP CP:6 CP:5 REMARKS patch DIPP CP:7 CP:6 REMARKS patch DIPP CP:8 CP:7 REMARKS patch DIPP CP:9 CP:8 REMARKS patch PCOA CP:1 REMARKS patch PCOC CP:9 REMARKS patch DIPP CQ:2 CQ:1 REMARKS patch DIPP CQ:3 CQ:2 REMARKS patch DIPP CQ:4 CQ:3 REMARKS patch DIPP CQ:5 CQ:4 REMARKS patch DIPP CQ:6 CQ:5 REMARKS patch DIPP CQ:7 CQ:6 REMARKS patch DIPP CQ:8 CQ:7 REMARKS patch DIPP CQ:9 CQ:8 REMARKS patch PCOA CQ:1 REMARKS patch PCOC CQ:9 REMARKS patch DIPP CR:2 CR:1 REMARKS patch DIPP CR:3 CR:2 REMARKS patch DIPP CR:4 CR:3 REMARKS patch DIPP CR:5 CR:4 REMARKS patch DIPP CR:6 CR:5 REMARKS patch DIPP CR:7 CR:6 REMARKS patch DIPP CR:8 CR:7 REMARKS patch DIPP CR:9 CR:8 REMARKS patch PCOA CR:1 REMARKS patch PCOC CR:9 REMARKS patch DIPP CS:2 CS:1 REMARKS patch DIPP CS:3 CS:2 REMARKS patch DIPP CS:4 CS:3 REMARKS patch DIPP CS:5 CS:4 REMARKS patch DIPP CS:6 CS:5 REMARKS patch DIPP CS:7 CS:6 REMARKS patch DIPP CS:8 CS:7 REMARKS patch DIPP CS:9 CS:8 REMARKS patch PCOA CS:1 REMARKS patch PCOC CS:9 REMARKS patch DIPP CT:2 CT:1 REMARKS patch DIPP CT:3 CT:2 REMARKS patch DIPP CT:4 CT:3 REMARKS patch DIPP CT:5 CT:4 REMARKS patch DIPP CT:6 CT:5 REMARKS patch DIPP CT:7 CT:6 REMARKS patch DIPP CT:8 CT:7 REMARKS patch DIPP CT:9 CT:8 REMARKS patch PCOA CT:1 REMARKS patch PCOC CT:9 REMARKS patch DIPP CU:2 CU:1 REMARKS patch DIPP CU:3 CU:2 REMARKS patch DIPP CU:4 CU:3 REMARKS patch DIPP CU:5 CU:4 REMARKS patch DIPP CU:6 CU:5 REMARKS patch DIPP CU:7 CU:6 REMARKS patch DIPP CU:8 CU:7 REMARKS patch DIPP CU:9 CU:8 REMARKS patch PCOA CU:1 REMARKS patch PCOC CU:9 REMARKS patch DIPP CV:2 CV:1 REMARKS patch DIPP CV:3 CV:2 REMARKS patch DIPP CV:4 CV:3 REMARKS patch DIPP CV:5 CV:4 REMARKS patch DIPP CV:6 CV:5 REMARKS patch DIPP CV:7 CV:6 REMARKS patch DIPP CV:8 CV:7 REMARKS patch DIPP CV:9 CV:8 REMARKS patch PCOA CV:1 REMARKS patch PCOC CV:9 REMARKS patch DIPP CW:2 CW:1 REMARKS patch DIPP CW:3 CW:2 REMARKS patch DIPP CW:4 CW:3 REMARKS patch DIPP CW:5 CW:4 REMARKS patch DIPP CW:6 CW:5 REMARKS patch DIPP CW:7 CW:6 REMARKS patch DIPP CW:8 CW:7 REMARKS patch DIPP CW:9 CW:8 REMARKS patch PCOA CW:1 REMARKS patch PCOC CW:9 REMARKS patch DIPP CX:2 CX:1 REMARKS patch DIPP CX:3 CX:2 REMARKS patch DIPP CX:4 CX:3 REMARKS patch DIPP CX:5 CX:4 REMARKS patch DIPP CX:6 CX:5 REMARKS patch DIPP CX:7 CX:6 REMARKS patch DIPP CX:8 CX:7 REMARKS patch DIPP CX:9 CX:8 REMARKS patch PCOA CX:1 REMARKS patch PCOC CX:9 REMARKS patch DIPP CY:2 CY:1 REMARKS patch DIPP CY:3 CY:2 REMARKS patch DIPP CY:4 CY:3 REMARKS patch DIPP CY:5 CY:4 REMARKS patch DIPP CY:6 CY:5 REMARKS patch DIPP CY:7 CY:6 REMARKS patch DIPP CY:8 CY:7 REMARKS patch DIPP CY:9 CY:8 REMARKS patch PCOA CY:1 REMARKS patch PCOC CY:9 REMARKS patch DIPP CZ:2 CZ:1 REMARKS patch DIPP CZ:3 CZ:2 REMARKS patch DIPP CZ:4 CZ:3 REMARKS patch DIPP CZ:5 CZ:4 REMARKS patch DIPP CZ:6 CZ:5 REMARKS patch DIPP CZ:7 CZ:6 REMARKS patch DIPP CZ:8 CZ:7 REMARKS patch DIPP CZ:9 CZ:8 REMARKS patch PCOA CZ:1 REMARKS patch PCOC CZ:9 REMARKS patch DIPP DA:2 DA:1 REMARKS patch DIPP DA:3 DA:2 REMARKS patch DIPP DA:4 DA:3 REMARKS patch DIPP DA:5 DA:4 REMARKS patch DIPP DA:6 DA:5 REMARKS patch DIPP DA:7 DA:6 REMARKS patch DIPP DA:8 DA:7 REMARKS patch DIPP DA:9 DA:8 REMARKS patch PCOA DA:1 REMARKS patch PCOC DA:9 REMARKS patch DIPP DB:2 DB:1 REMARKS patch DIPP DB:3 DB:2 REMARKS patch DIPP DB:4 DB:3 REMARKS patch DIPP DB:5 DB:4 REMARKS patch DIPP DB:6 DB:5 REMARKS patch DIPP DB:7 DB:6 REMARKS patch DIPP DB:8 DB:7 REMARKS patch DIPP DB:9 DB:8 REMARKS patch PCOA DB:1 REMARKS patch PCOC DB:9 REMARKS patch DIPP DC:2 DC:1 REMARKS patch DIPP DC:3 DC:2 REMARKS patch DIPP DC:4 DC:3 REMARKS patch DIPP DC:5 DC:4 REMARKS patch DIPP DC:6 DC:5 REMARKS patch DIPP DC:7 DC:6 REMARKS patch DIPP DC:8 DC:7 REMARKS patch DIPP DC:9 DC:8 REMARKS patch PCOA DC:1 REMARKS patch PCOC DC:9 REMARKS patch DIPP DD:2 DD:1 REMARKS patch DIPP DD:3 DD:2 REMARKS patch DIPP DD:4 DD:3 REMARKS patch DIPP DD:5 DD:4 REMARKS patch DIPP DD:6 DD:5 REMARKS patch DIPP DD:7 DD:6 REMARKS patch DIPP DD:8 DD:7 REMARKS patch DIPP DD:9 DD:8 REMARKS patch PCOA DD:1 REMARKS patch PCOC DD:9 REMARKS patch DIPP DE:2 DE:1 REMARKS patch DIPP DE:3 DE:2 REMARKS patch DIPP DE:4 DE:3 REMARKS patch DIPP DE:5 DE:4 REMARKS patch DIPP DE:6 DE:5 REMARKS patch DIPP DE:7 DE:6 REMARKS patch DIPP DE:8 DE:7 REMARKS patch DIPP DE:9 DE:8 REMARKS patch PCOA DE:1 REMARKS patch PCOC DE:9 REMARKS patch DIPP DF:2 DF:1 REMARKS patch DIPP DF:3 DF:2 REMARKS patch DIPP DF:4 DF:3 REMARKS patch DIPP DF:5 DF:4 REMARKS patch DIPP DF:6 DF:5 REMARKS patch DIPP DF:7 DF:6 REMARKS patch DIPP DF:8 DF:7 REMARKS patch DIPP DF:9 DF:8 REMARKS patch PCOA DF:1 REMARKS patch PCOC DF:9 REMARKS patch DIPP DG:2 DG:1 REMARKS patch DIPP DG:3 DG:2 REMARKS patch DIPP DG:4 DG:3 REMARKS patch DIPP DG:5 DG:4 REMARKS patch DIPP DG:6 DG:5 REMARKS patch DIPP DG:7 DG:6 REMARKS patch DIPP DG:8 DG:7 REMARKS patch DIPP DG:9 DG:8 REMARKS patch PCOA DG:1 REMARKS patch PCOC DG:9 REMARKS patch DIPP DH:2 DH:1 REMARKS patch DIPP DH:3 DH:2 REMARKS patch DIPP DH:4 DH:3 REMARKS patch DIPP DH:5 DH:4 REMARKS patch DIPP DH:6 DH:5 REMARKS patch DIPP DH:7 DH:6 REMARKS patch DIPP DH:8 DH:7 REMARKS patch DIPP DH:9 DH:8 REMARKS patch PCOA DH:1 REMARKS patch PCOC DH:9 REMARKS patch DIPP DI:2 DI:1 REMARKS patch DIPP DI:3 DI:2 REMARKS patch DIPP DI:4 DI:3 REMARKS patch DIPP DI:5 DI:4 REMARKS patch DIPP DI:6 DI:5 REMARKS patch DIPP DI:7 DI:6 REMARKS patch DIPP DI:8 DI:7 REMARKS patch DIPP DI:9 DI:8 REMARKS patch PCOA DI:1 REMARKS patch PCOC DI:9 REMARKS patch DIPP DJ:2 DJ:1 REMARKS patch DIPP DJ:3 DJ:2 REMARKS patch DIPP DJ:4 DJ:3 REMARKS patch DIPP DJ:5 DJ:4 REMARKS patch DIPP DJ:6 DJ:5 REMARKS patch DIPP DJ:7 DJ:6 REMARKS patch DIPP DJ:8 DJ:7 REMARKS patch DIPP DJ:9 DJ:8 REMARKS patch PCOA DJ:1 REMARKS patch PCOC DJ:9 REMARKS patch DIPP DK:2 DK:1 REMARKS patch DIPP DK:3 DK:2 REMARKS patch DIPP DK:4 DK:3 REMARKS patch DIPP DK:5 DK:4 REMARKS patch DIPP DK:6 DK:5 REMARKS patch DIPP DK:7 DK:6 REMARKS patch DIPP DK:8 DK:7 REMARKS patch DIPP DK:9 DK:8 REMARKS patch PCOA DK:1 REMARKS patch PCOC DK:9 REMARKS patch DIPP DL:2 DL:1 REMARKS patch DIPP DL:3 DL:2 REMARKS patch DIPP DL:4 DL:3 REMARKS patch DIPP DL:5 DL:4 REMARKS patch DIPP DL:6 DL:5 REMARKS patch DIPP DL:7 DL:6 REMARKS patch DIPP DL:8 DL:7 REMARKS patch DIPP DL:9 DL:8 REMARKS patch PCOA DL:1 REMARKS patch PCOC DL:9 REMARKS patch DIPP DM:2 DM:1 REMARKS patch DIPP DM:3 DM:2 REMARKS patch DIPP DM:4 DM:3 REMARKS patch DIPP DM:5 DM:4 REMARKS patch DIPP DM:6 DM:5 REMARKS patch DIPP DM:7 DM:6 REMARKS patch DIPP DM:8 DM:7 REMARKS patch DIPP DM:9 DM:8 REMARKS patch PCOA DM:1 REMARKS patch PCOC DM:9 REMARKS patch DIPP DN:2 DN:1 REMARKS patch DIPP DN:3 DN:2 REMARKS patch DIPP DN:4 DN:3 REMARKS patch DIPP DN:5 DN:4 REMARKS patch DIPP DN:6 DN:5 REMARKS patch DIPP DN:7 DN:6 REMARKS patch DIPP DN:8 DN:7 REMARKS patch DIPP DN:9 DN:8 REMARKS patch PCOA DN:1 REMARKS patch PCOC DN:9 REMARKS patch DIPP DO:2 DO:1 REMARKS patch DIPP DO:3 DO:2 REMARKS patch DIPP DO:4 DO:3 REMARKS patch DIPP DO:5 DO:4 REMARKS patch DIPP DO:6 DO:5 REMARKS patch DIPP DO:7 DO:6 REMARKS patch DIPP DO:8 DO:7 REMARKS patch DIPP DO:9 DO:8 REMARKS patch PCOA DO:1 REMARKS patch PCOC DO:9 REMARKS patch DIPP DP:2 DP:1 REMARKS patch DIPP DP:3 DP:2 REMARKS patch DIPP DP:4 DP:3 REMARKS patch DIPP DP:5 DP:4 REMARKS patch DIPP DP:6 DP:5 REMARKS patch DIPP DP:7 DP:6 REMARKS patch DIPP DP:8 DP:7 REMARKS patch DIPP DP:9 DP:8 REMARKS patch PCOA DP:1 REMARKS patch PCOC DP:9 REMARKS patch DIPP DQ:2 DQ:1 REMARKS patch DIPP DQ:3 DQ:2 REMARKS patch DIPP DQ:4 DQ:3 REMARKS patch DIPP DQ:5 DQ:4 REMARKS patch DIPP DQ:6 DQ:5 REMARKS patch DIPP DQ:7 DQ:6 REMARKS patch DIPP DQ:8 DQ:7 REMARKS patch DIPP DQ:9 DQ:8 REMARKS patch PCOA DQ:1 REMARKS patch PCOC DQ:9 REMARKS patch DIPP DR:2 DR:1 REMARKS patch DIPP DR:3 DR:2 REMARKS patch DIPP DR:4 DR:3 REMARKS patch DIPP DR:5 DR:4 REMARKS patch DIPP DR:6 DR:5 REMARKS patch DIPP DR:7 DR:6 REMARKS patch DIPP DR:8 DR:7 REMARKS patch DIPP DR:9 DR:8 REMARKS patch PCOA DR:1 REMARKS patch PCOC DR:9 REMARKS patch DIPP DS:2 DS:1 REMARKS patch DIPP DS:3 DS:2 REMARKS patch DIPP DS:4 DS:3 REMARKS patch DIPP DS:5 DS:4 REMARKS patch DIPP DS:6 DS:5 REMARKS patch DIPP DS:7 DS:6 REMARKS patch DIPP DS:8 DS:7 REMARKS patch DIPP DS:9 DS:8 REMARKS patch PCOA DS:1 REMARKS patch PCOC DS:9 REMARKS patch DIPP DT:2 DT:1 REMARKS patch DIPP DT:3 DT:2 REMARKS patch DIPP DT:4 DT:3 REMARKS patch DIPP DT:5 DT:4 REMARKS patch DIPP DT:6 DT:5 REMARKS patch DIPP DT:7 DT:6 REMARKS patch DIPP DT:8 DT:7 REMARKS patch DIPP DT:9 DT:8 REMARKS patch PCOA DT:1 REMARKS patch PCOC DT:9 REMARKS patch DIPP DU:2 DU:1 REMARKS patch DIPP DU:3 DU:2 REMARKS patch DIPP DU:4 DU:3 REMARKS patch DIPP DU:5 DU:4 REMARKS patch DIPP DU:6 DU:5 REMARKS patch DIPP DU:7 DU:6 REMARKS patch DIPP DU:8 DU:7 REMARKS patch DIPP DU:9 DU:8 REMARKS patch PCOA DU:1 REMARKS patch PCOC DU:9 REMARKS patch DIPP DV:2 DV:1 REMARKS patch DIPP DV:3 DV:2 REMARKS patch DIPP DV:4 DV:3 REMARKS patch DIPP DV:5 DV:4 REMARKS patch DIPP DV:6 DV:5 REMARKS patch DIPP DV:7 DV:6 REMARKS patch DIPP DV:8 DV:7 REMARKS patch DIPP DV:9 DV:8 REMARKS patch PCOA DV:1 REMARKS patch PCOC DV:9 REMARKS patch DIPP DW:2 DW:1 REMARKS patch DIPP DW:3 DW:2 REMARKS patch DIPP DW:4 DW:3 REMARKS patch DIPP DW:5 DW:4 REMARKS patch DIPP DW:6 DW:5 REMARKS patch DIPP DW:7 DW:6 REMARKS patch DIPP DW:8 DW:7 REMARKS patch DIPP DW:9 DW:8 REMARKS patch PCOA DW:1 REMARKS patch PCOC DW:9 REMARKS patch DIPP DX:2 DX:1 REMARKS patch DIPP DX:3 DX:2 REMARKS patch DIPP DX:4 DX:3 REMARKS patch DIPP DX:5 DX:4 REMARKS patch DIPP DX:6 DX:5 REMARKS patch DIPP DX:7 DX:6 REMARKS patch DIPP DX:8 DX:7 REMARKS patch DIPP DX:9 DX:8 REMARKS patch PCOA DX:1 REMARKS patch PCOC DX:9 REMARKS patch DIPP DY:2 DY:1 REMARKS patch DIPP DY:3 DY:2 REMARKS patch DIPP DY:4 DY:3 REMARKS patch DIPP DY:5 DY:4 REMARKS patch DIPP DY:6 DY:5 REMARKS patch DIPP DY:7 DY:6 REMARKS patch DIPP DY:8 DY:7 REMARKS patch DIPP DY:9 DY:8 REMARKS patch PCOA DY:1 REMARKS patch PCOC DY:9 REMARKS patch DIPP DZ:2 DZ:1 REMARKS patch DIPP DZ:3 DZ:2 REMARKS patch DIPP DZ:4 DZ:3 REMARKS patch DIPP DZ:5 DZ:4 REMARKS patch DIPP DZ:6 DZ:5 REMARKS patch DIPP DZ:7 DZ:6 REMARKS patch DIPP DZ:8 DZ:7 REMARKS patch DIPP DZ:9 DZ:8 REMARKS patch PCOA DZ:1 REMARKS patch PCOC DZ:9 REMARKS patch DIPP EA:2 EA:1 REMARKS patch DIPP EA:3 EA:2 REMARKS patch DIPP EA:4 EA:3 REMARKS patch DIPP EA:5 EA:4 REMARKS patch DIPP EA:6 EA:5 REMARKS patch DIPP EA:7 EA:6 REMARKS patch DIPP EA:8 EA:7 REMARKS patch DIPP EA:9 EA:8 REMARKS patch PCOA EA:1 REMARKS patch PCOC EA:9 REMARKS patch DIPP EB:2 EB:1 REMARKS patch DIPP EB:3 EB:2 REMARKS patch DIPP EB:4 EB:3 REMARKS patch DIPP EB:5 EB:4 REMARKS patch DIPP EB:6 EB:5 REMARKS patch DIPP EB:7 EB:6 REMARKS patch DIPP EB:8 EB:7 REMARKS patch DIPP EB:9 EB:8 REMARKS patch PCOA EB:1 REMARKS patch PCOC EB:9 REMARKS patch DIPP EC:2 EC:1 REMARKS patch DIPP EC:3 EC:2 REMARKS patch DIPP EC:4 EC:3 REMARKS patch DIPP EC:5 EC:4 REMARKS patch DIPP EC:6 EC:5 REMARKS patch DIPP EC:7 EC:6 REMARKS patch DIPP EC:8 EC:7 REMARKS patch DIPP EC:9 EC:8 REMARKS patch PCOA EC:1 REMARKS patch PCOC EC:9 REMARKS patch DIPP ED:2 ED:1 REMARKS patch DIPP ED:3 ED:2 REMARKS patch DIPP ED:4 ED:3 REMARKS patch DIPP ED:5 ED:4 REMARKS patch DIPP ED:6 ED:5 REMARKS patch DIPP ED:7 ED:6 REMARKS patch DIPP ED:8 ED:7 REMARKS patch DIPP ED:9 ED:8 REMARKS patch PCOA ED:1 REMARKS patch PCOC ED:9 REMARKS patch DIPP EE:2 EE:1 REMARKS patch DIPP EE:3 EE:2 REMARKS patch DIPP EE:4 EE:3 REMARKS patch DIPP EE:5 EE:4 REMARKS patch DIPP EE:6 EE:5 REMARKS patch DIPP EE:7 EE:6 REMARKS patch DIPP EE:8 EE:7 REMARKS patch DIPP EE:9 EE:8 REMARKS patch PCOA EE:1 REMARKS patch PCOC EE:9 REMARKS patch DIPP EF:2 EF:1 REMARKS patch DIPP EF:3 EF:2 REMARKS patch DIPP EF:4 EF:3 REMARKS patch DIPP EF:5 EF:4 REMARKS patch DIPP EF:6 EF:5 REMARKS patch DIPP EF:7 EF:6 REMARKS patch DIPP EF:8 EF:7 REMARKS patch DIPP EF:9 EF:8 REMARKS patch PCOA EF:1 REMARKS patch PCOC EF:9 REMARKS patch DIPP EG:2 EG:1 REMARKS patch DIPP EG:3 EG:2 REMARKS patch DIPP EG:4 EG:3 REMARKS patch DIPP EG:5 EG:4 REMARKS patch DIPP EG:6 EG:5 REMARKS patch DIPP EG:7 EG:6 REMARKS patch DIPP EG:8 EG:7 REMARKS patch DIPP EG:9 EG:8 REMARKS patch PCOA EG:1 REMARKS patch PCOC EG:9 REMARKS patch DIPP EH:2 EH:1 REMARKS patch DIPP EH:3 EH:2 REMARKS patch DIPP EH:4 EH:3 REMARKS patch DIPP EH:5 EH:4 REMARKS patch DIPP EH:6 EH:5 REMARKS patch DIPP EH:7 EH:6 REMARKS patch DIPP EH:8 EH:7 REMARKS patch DIPP EH:9 EH:8 REMARKS patch PCOA EH:1 REMARKS patch PCOC EH:9 REMARKS patch DIPP EI:2 EI:1 REMARKS patch DIPP EI:3 EI:2 REMARKS patch DIPP EI:4 EI:3 REMARKS patch DIPP EI:5 EI:4 REMARKS patch DIPP EI:6 EI:5 REMARKS patch DIPP EI:7 EI:6 REMARKS patch DIPP EI:8 EI:7 REMARKS patch DIPP EI:9 EI:8 REMARKS patch PCOA EI:1 REMARKS patch PCOC EI:9 REMARKS patch DIPP EJ:2 EJ:1 REMARKS patch DIPP EJ:3 EJ:2 REMARKS patch DIPP EJ:4 EJ:3 REMARKS patch DIPP EJ:5 EJ:4 REMARKS patch DIPP EJ:6 EJ:5 REMARKS patch DIPP EJ:7 EJ:6 REMARKS patch DIPP EJ:8 EJ:7 REMARKS patch DIPP EJ:9 EJ:8 REMARKS patch PCOA EJ:1 REMARKS patch PCOC EJ:9 REMARKS patch DIPP EK:2 EK:1 REMARKS patch DIPP EK:3 EK:2 REMARKS patch DIPP EK:4 EK:3 REMARKS patch DIPP EK:5 EK:4 REMARKS patch DIPP EK:6 EK:5 REMARKS patch DIPP EK:7 EK:6 REMARKS patch DIPP EK:8 EK:7 REMARKS patch DIPP EK:9 EK:8 REMARKS patch PCOA EK:1 REMARKS patch PCOC EK:9 REMARKS patch DIPP EL:2 EL:1 REMARKS patch DIPP EL:3 EL:2 REMARKS patch DIPP EL:4 EL:3 REMARKS patch DIPP EL:5 EL:4 REMARKS patch DIPP EL:6 EL:5 REMARKS patch DIPP EL:7 EL:6 REMARKS patch DIPP EL:8 EL:7 REMARKS patch DIPP EL:9 EL:8 REMARKS patch PCOA EL:1 REMARKS patch PCOC EL:9 REMARKS patch DIPP EM:2 EM:1 REMARKS patch DIPP EM:3 EM:2 REMARKS patch DIPP EM:4 EM:3 REMARKS patch DIPP EM:5 EM:4 REMARKS patch DIPP EM:6 EM:5 REMARKS patch DIPP EM:7 EM:6 REMARKS patch DIPP EM:8 EM:7 REMARKS patch DIPP EM:9 EM:8 REMARKS patch PCOA EM:1 REMARKS patch PCOC EM:9 REMARKS patch DIPP EN:2 EN:1 REMARKS patch DIPP EN:3 EN:2 REMARKS patch DIPP EN:4 EN:3 REMARKS patch DIPP EN:5 EN:4 REMARKS patch DIPP EN:6 EN:5 REMARKS patch DIPP EN:7 EN:6 REMARKS patch DIPP EN:8 EN:7 REMARKS patch DIPP EN:9 EN:8 REMARKS patch PCOA EN:1 REMARKS patch PCOC EN:9 REMARKS patch DIPP EO:2 EO:1 REMARKS patch DIPP EO:3 EO:2 REMARKS patch DIPP EO:4 EO:3 REMARKS patch DIPP EO:5 EO:4 REMARKS patch DIPP EO:6 EO:5 REMARKS patch DIPP EO:7 EO:6 REMARKS patch DIPP EO:8 EO:7 REMARKS patch DIPP EO:9 EO:8 REMARKS patch PCOA EO:1 REMARKS patch PCOC EO:9 REMARKS patch DIPP EP:2 EP:1 REMARKS patch DIPP EP:3 EP:2 REMARKS patch DIPP EP:4 EP:3 REMARKS patch DIPP EP:5 EP:4 REMARKS patch DIPP EP:6 EP:5 REMARKS patch DIPP EP:7 EP:6 REMARKS patch DIPP EP:8 EP:7 REMARKS patch DIPP EP:9 EP:8 REMARKS patch PCOA EP:1 REMARKS patch PCOC EP:9 REMARKS patch DIPP EQ:2 EQ:1 REMARKS patch DIPP EQ:3 EQ:2 REMARKS patch DIPP EQ:4 EQ:3 REMARKS patch DIPP EQ:5 EQ:4 REMARKS patch DIPP EQ:6 EQ:5 REMARKS patch DIPP EQ:7 EQ:6 REMARKS patch DIPP EQ:8 EQ:7 REMARKS patch DIPP EQ:9 EQ:8 REMARKS patch PCOA EQ:1 REMARKS patch PCOC EQ:9 REMARKS patch DIPP ER:2 ER:1 REMARKS patch DIPP ER:3 ER:2 REMARKS patch DIPP ER:4 ER:3 REMARKS patch DIPP ER:5 ER:4 REMARKS patch DIPP ER:6 ER:5 REMARKS patch DIPP ER:7 ER:6 REMARKS patch DIPP ER:8 ER:7 REMARKS patch DIPP ER:9 ER:8 REMARKS patch PCOA ER:1 REMARKS patch PCOC ER:9 REMARKS patch DIPP ES:2 ES:1 REMARKS patch DIPP ES:3 ES:2 REMARKS patch DIPP ES:4 ES:3 REMARKS patch DIPP ES:5 ES:4 REMARKS patch DIPP ES:6 ES:5 REMARKS patch DIPP ES:7 ES:6 REMARKS patch DIPP ES:8 ES:7 REMARKS patch DIPP ES:9 ES:8 REMARKS patch PCOA ES:1 REMARKS patch PCOC ES:9 REMARKS patch DIPP ET:2 ET:1 REMARKS patch DIPP ET:3 ET:2 REMARKS patch DIPP ET:4 ET:3 REMARKS patch DIPP ET:5 ET:4 REMARKS patch DIPP ET:6 ET:5 REMARKS patch DIPP ET:7 ET:6 REMARKS patch DIPP ET:8 ET:7 REMARKS patch DIPP ET:9 ET:8 REMARKS patch PCOA ET:1 REMARKS patch PCOC ET:9 REMARKS patch DIPP EU:2 EU:1 REMARKS patch DIPP EU:3 EU:2 REMARKS patch DIPP EU:4 EU:3 REMARKS patch DIPP EU:5 EU:4 REMARKS patch DIPP EU:6 EU:5 REMARKS patch DIPP EU:7 EU:6 REMARKS patch DIPP EU:8 EU:7 REMARKS patch DIPP EU:9 EU:8 REMARKS patch PCOA EU:1 REMARKS patch PCOC EU:9 REMARKS patch DIPP EV:2 EV:1 REMARKS patch DIPP EV:3 EV:2 REMARKS patch DIPP EV:4 EV:3 REMARKS patch DIPP EV:5 EV:4 REMARKS patch DIPP EV:6 EV:5 REMARKS patch DIPP EV:7 EV:6 REMARKS patch DIPP EV:8 EV:7 REMARKS patch DIPP EV:9 EV:8 REMARKS patch PCOA EV:1 REMARKS patch PCOC EV:9 REMARKS patch DIPP EW:2 EW:1 REMARKS patch DIPP EW:3 EW:2 REMARKS patch DIPP EW:4 EW:3 REMARKS patch DIPP EW:5 EW:4 REMARKS patch DIPP EW:6 EW:5 REMARKS patch DIPP EW:7 EW:6 REMARKS patch DIPP EW:8 EW:7 REMARKS patch DIPP EW:9 EW:8 REMARKS patch PCOA EW:1 REMARKS patch PCOC EW:9 REMARKS patch DIPP EX:2 EX:1 REMARKS patch DIPP EX:3 EX:2 REMARKS patch DIPP EX:4 EX:3 REMARKS patch DIPP EX:5 EX:4 REMARKS patch DIPP EX:6 EX:5 REMARKS patch DIPP EX:7 EX:6 REMARKS patch DIPP EX:8 EX:7 REMARKS patch DIPP EX:9 EX:8 REMARKS patch PCOA EX:1 REMARKS patch PCOC EX:9 REMARKS patch DIPP EY:2 EY:1 REMARKS patch DIPP EY:3 EY:2 REMARKS patch DIPP EY:4 EY:3 REMARKS patch DIPP EY:5 EY:4 REMARKS patch DIPP EY:6 EY:5 REMARKS patch DIPP EY:7 EY:6 REMARKS patch DIPP EY:8 EY:7 REMARKS patch DIPP EY:9 EY:8 REMARKS patch PCOA EY:1 REMARKS patch PCOC EY:9 REMARKS patch DIPP EZ:2 EZ:1 REMARKS patch DIPP EZ:3 EZ:2 REMARKS patch DIPP EZ:4 EZ:3 REMARKS patch DIPP EZ:5 EZ:4 REMARKS patch DIPP EZ:6 EZ:5 REMARKS patch DIPP EZ:7 EZ:6 REMARKS patch DIPP EZ:8 EZ:7 REMARKS patch DIPP EZ:9 EZ:8 REMARKS patch PCOA EZ:1 REMARKS patch PCOC EZ:9 REMARKS patch DIPP FA:2 FA:1 REMARKS patch DIPP FA:3 FA:2 REMARKS patch DIPP FA:4 FA:3 REMARKS patch DIPP FA:5 FA:4 REMARKS patch DIPP FA:6 FA:5 REMARKS patch DIPP FA:7 FA:6 REMARKS patch DIPP FA:8 FA:7 REMARKS patch DIPP FA:9 FA:8 REMARKS patch PCOA FA:1 REMARKS patch PCOC FA:9 REMARKS patch DIPP FB:2 FB:1 REMARKS patch DIPP FB:3 FB:2 REMARKS patch DIPP FB:4 FB:3 REMARKS patch DIPP FB:5 FB:4 REMARKS patch DIPP FB:6 FB:5 REMARKS patch DIPP FB:7 FB:6 REMARKS patch DIPP FB:8 FB:7 REMARKS patch DIPP FB:9 FB:8 REMARKS patch PCOA FB:1 REMARKS patch PCOC FB:9 REMARKS patch DIPP FC:2 FC:1 REMARKS patch DIPP FC:3 FC:2 REMARKS patch DIPP FC:4 FC:3 REMARKS patch DIPP FC:5 FC:4 REMARKS patch DIPP FC:6 FC:5 REMARKS patch DIPP FC:7 FC:6 REMARKS patch DIPP FC:8 FC:7 REMARKS patch DIPP FC:9 FC:8 REMARKS patch PCOA FC:1 REMARKS patch PCOC FC:9 REMARKS patch DIPP FD:2 FD:1 REMARKS patch DIPP FD:3 FD:2 REMARKS patch DIPP FD:4 FD:3 REMARKS patch DIPP FD:5 FD:4 REMARKS patch DIPP FD:6 FD:5 REMARKS patch DIPP FD:7 FD:6 REMARKS patch DIPP FD:8 FD:7 REMARKS patch DIPP FD:9 FD:8 REMARKS patch PCOA FD:1 REMARKS patch PCOC FD:9 REMARKS patch DIPP FE:2 FE:1 REMARKS patch DIPP FE:3 FE:2 REMARKS patch DIPP FE:4 FE:3 REMARKS patch DIPP FE:5 FE:4 REMARKS patch DIPP FE:6 FE:5 REMARKS patch DIPP FE:7 FE:6 REMARKS patch DIPP FE:8 FE:7 REMARKS patch DIPP FE:9 FE:8 REMARKS patch PCOA FE:1 REMARKS patch PCOC FE:9 REMARKS patch DIPP FF:2 FF:1 REMARKS patch DIPP FF:3 FF:2 REMARKS patch DIPP FF:4 FF:3 REMARKS patch DIPP FF:5 FF:4 REMARKS patch DIPP FF:6 FF:5 REMARKS patch DIPP FF:7 FF:6 REMARKS patch DIPP FF:8 FF:7 REMARKS patch DIPP FF:9 FF:8 REMARKS patch PCOA FF:1 REMARKS patch PCOC FF:9 REMARKS patch DIPP FG:2 FG:1 REMARKS patch DIPP FG:3 FG:2 REMARKS patch DIPP FG:4 FG:3 REMARKS patch DIPP FG:5 FG:4 REMARKS patch DIPP FG:6 FG:5 REMARKS patch DIPP FG:7 FG:6 REMARKS patch DIPP FG:8 FG:7 REMARKS patch DIPP FG:9 FG:8 REMARKS patch PCOA FG:1 REMARKS patch PCOC FG:9 REMARKS patch DIPP FH:2 FH:1 REMARKS patch DIPP FH:3 FH:2 REMARKS patch DIPP FH:4 FH:3 REMARKS patch DIPP FH:5 FH:4 REMARKS patch DIPP FH:6 FH:5 REMARKS patch DIPP FH:7 FH:6 REMARKS patch DIPP FH:8 FH:7 REMARKS patch DIPP FH:9 FH:8 REMARKS patch PCOA FH:1 REMARKS patch PCOC FH:9 REMARKS patch DIPP FI:2 FI:1 REMARKS patch DIPP FI:3 FI:2 REMARKS patch DIPP FI:4 FI:3 REMARKS patch DIPP FI:5 FI:4 REMARKS patch DIPP FI:6 FI:5 REMARKS patch DIPP FI:7 FI:6 REMARKS patch DIPP FI:8 FI:7 REMARKS patch DIPP FI:9 FI:8 REMARKS patch PCOA FI:1 REMARKS patch PCOC FI:9 REMARKS patch DIPP FJ:2 FJ:1 REMARKS patch DIPP FJ:3 FJ:2 REMARKS patch DIPP FJ:4 FJ:3 REMARKS patch DIPP FJ:5 FJ:4 REMARKS patch DIPP FJ:6 FJ:5 REMARKS patch DIPP FJ:7 FJ:6 REMARKS patch DIPP FJ:8 FJ:7 REMARKS patch DIPP FJ:9 FJ:8 REMARKS patch PCOA FJ:1 REMARKS patch PCOC FJ:9 REMARKS patch DIPP FK:2 FK:1 REMARKS patch DIPP FK:3 FK:2 REMARKS patch DIPP FK:4 FK:3 REMARKS patch DIPP FK:5 FK:4 REMARKS patch DIPP FK:6 FK:5 REMARKS patch DIPP FK:7 FK:6 REMARKS patch DIPP FK:8 FK:7 REMARKS patch DIPP FK:9 FK:8 REMARKS patch PCOA FK:1 REMARKS patch PCOC FK:9 REMARKS patch DIPP FL:2 FL:1 REMARKS patch DIPP FL:3 FL:2 REMARKS patch DIPP FL:4 FL:3 REMARKS patch DIPP FL:5 FL:4 REMARKS patch DIPP FL:6 FL:5 REMARKS patch DIPP FL:7 FL:6 REMARKS patch DIPP FL:8 FL:7 REMARKS patch DIPP FL:9 FL:8 REMARKS patch PCOA FL:1 REMARKS patch PCOC FL:9 REMARKS patch DIPP FM:2 FM:1 REMARKS patch DIPP FM:3 FM:2 REMARKS patch DIPP FM:4 FM:3 REMARKS patch DIPP FM:5 FM:4 REMARKS patch DIPP FM:6 FM:5 REMARKS patch DIPP FM:7 FM:6 REMARKS patch DIPP FM:8 FM:7 REMARKS patch DIPP FM:9 FM:8 REMARKS patch PCOA FM:1 REMARKS patch PCOC FM:9 REMARKS patch DIPP FN:2 FN:1 REMARKS patch DIPP FN:3 FN:2 REMARKS patch DIPP FN:4 FN:3 REMARKS patch DIPP FN:5 FN:4 REMARKS patch DIPP FN:6 FN:5 REMARKS patch DIPP FN:7 FN:6 REMARKS patch DIPP FN:8 FN:7 REMARKS patch DIPP FN:9 FN:8 REMARKS patch PCOA FN:1 REMARKS patch PCOC FN:9 REMARKS patch DIPP FO:2 FO:1 REMARKS patch DIPP FO:3 FO:2 REMARKS patch DIPP FO:4 FO:3 REMARKS patch DIPP FO:5 FO:4 REMARKS patch DIPP FO:6 FO:5 REMARKS patch DIPP FO:7 FO:6 REMARKS patch DIPP FO:8 FO:7 REMARKS patch DIPP FO:9 FO:8 REMARKS patch PCOA FO:1 REMARKS patch PCOC FO:9 REMARKS patch DIPP FP:2 FP:1 REMARKS patch DIPP FP:3 FP:2 REMARKS patch DIPP FP:4 FP:3 REMARKS patch DIPP FP:5 FP:4 REMARKS patch DIPP FP:6 FP:5 REMARKS patch DIPP FP:7 FP:6 REMARKS patch DIPP FP:8 FP:7 REMARKS patch DIPP FP:9 FP:8 REMARKS patch PCOA FP:1 REMARKS patch PCOC FP:9 REMARKS patch DIPP FQ:2 FQ:1 REMARKS patch DIPP FQ:3 FQ:2 REMARKS patch DIPP FQ:4 FQ:3 REMARKS patch DIPP FQ:5 FQ:4 REMARKS patch DIPP FQ:6 FQ:5 REMARKS patch DIPP FQ:7 FQ:6 REMARKS patch DIPP FQ:8 FQ:7 REMARKS patch DIPP FQ:9 FQ:8 REMARKS patch PCOA FQ:1 REMARKS patch PCOC FQ:9 REMARKS patch DIPP FR:2 FR:1 REMARKS patch DIPP FR:3 FR:2 REMARKS patch DIPP FR:4 FR:3 REMARKS patch DIPP FR:5 FR:4 REMARKS patch DIPP FR:6 FR:5 REMARKS patch DIPP FR:7 FR:6 REMARKS patch DIPP FR:8 FR:7 REMARKS patch DIPP FR:9 FR:8 REMARKS patch PCOA FR:1 REMARKS patch PCOC FR:9 REMARKS patch DIPP FS:2 FS:1 REMARKS patch DIPP FS:3 FS:2 REMARKS patch DIPP FS:4 FS:3 REMARKS patch DIPP FS:5 FS:4 REMARKS patch DIPP FS:6 FS:5 REMARKS patch DIPP FS:7 FS:6 REMARKS patch DIPP FS:8 FS:7 REMARKS patch DIPP FS:9 FS:8 REMARKS patch PCOA FS:1 REMARKS patch PCOC FS:9 REMARKS patch DIPP FT:2 FT:1 REMARKS patch DIPP FT:3 FT:2 REMARKS patch DIPP FT:4 FT:3 REMARKS patch DIPP FT:5 FT:4 REMARKS patch DIPP FT:6 FT:5 REMARKS patch DIPP FT:7 FT:6 REMARKS patch DIPP FT:8 FT:7 REMARKS patch DIPP FT:9 FT:8 REMARKS patch PCOA FT:1 REMARKS patch PCOC FT:9 REMARKS patch DIPP FU:2 FU:1 REMARKS patch DIPP FU:3 FU:2 REMARKS patch DIPP FU:4 FU:3 REMARKS patch DIPP FU:5 FU:4 REMARKS patch DIPP FU:6 FU:5 REMARKS patch DIPP FU:7 FU:6 REMARKS patch DIPP FU:8 FU:7 REMARKS patch DIPP FU:9 FU:8 REMARKS patch PCOA FU:1 REMARKS patch PCOC FU:9 REMARKS patch DIPP FV:2 FV:1 REMARKS patch DIPP FV:3 FV:2 REMARKS patch DIPP FV:4 FV:3 REMARKS patch DIPP FV:5 FV:4 REMARKS patch DIPP FV:6 FV:5 REMARKS patch DIPP FV:7 FV:6 REMARKS patch DIPP FV:8 FV:7 REMARKS patch DIPP FV:9 FV:8 REMARKS patch PCOA FV:1 REMARKS patch PCOC FV:9 REMARKS patch DIPP FW:2 FW:1 REMARKS patch DIPP FW:3 FW:2 REMARKS patch DIPP FW:4 FW:3 REMARKS patch DIPP FW:5 FW:4 REMARKS patch DIPP FW:6 FW:5 REMARKS patch DIPP FW:7 FW:6 REMARKS patch DIPP FW:8 FW:7 REMARKS patch DIPP FW:9 FW:8 REMARKS patch PCOA FW:1 REMARKS patch PCOC FW:9 REMARKS patch DIPP FX:2 FX:1 REMARKS patch DIPP FX:3 FX:2 REMARKS patch DIPP FX:4 FX:3 REMARKS patch DIPP FX:5 FX:4 REMARKS patch DIPP FX:6 FX:5 REMARKS patch DIPP FX:7 FX:6 REMARKS patch DIPP FX:8 FX:7 REMARKS patch DIPP FX:9 FX:8 REMARKS patch PCOA FX:1 REMARKS patch PCOC FX:9 REMARKS patch DIPP FY:2 FY:1 REMARKS patch DIPP FY:3 FY:2 REMARKS patch DIPP FY:4 FY:3 REMARKS patch DIPP FY:5 FY:4 REMARKS patch DIPP FY:6 FY:5 REMARKS patch DIPP FY:7 FY:6 REMARKS patch DIPP FY:8 FY:7 REMARKS patch DIPP FY:9 FY:8 REMARKS patch PCOA FY:1 REMARKS patch PCOC FY:9 REMARKS patch DIPP FZ:2 FZ:1 REMARKS patch DIPP FZ:3 FZ:2 REMARKS patch DIPP FZ:4 FZ:3 REMARKS patch DIPP FZ:5 FZ:4 REMARKS patch DIPP FZ:6 FZ:5 REMARKS patch DIPP FZ:7 FZ:6 REMARKS patch DIPP FZ:8 FZ:7 REMARKS patch DIPP FZ:9 FZ:8 REMARKS patch PCOA FZ:1 REMARKS patch PCOC FZ:9 REMARKS patch DIPP GA:2 GA:1 REMARKS patch DIPP GA:3 GA:2 REMARKS patch DIPP GA:4 GA:3 REMARKS patch DIPP GA:5 GA:4 REMARKS patch DIPP GA:6 GA:5 REMARKS patch DIPP GA:7 GA:6 REMARKS patch DIPP GA:8 GA:7 REMARKS patch DIPP GA:9 GA:8 REMARKS patch PCOA GA:1 REMARKS patch PCOC GA:9 REMARKS patch DIPP GB:2 GB:1 REMARKS patch DIPP GB:3 GB:2 REMARKS patch DIPP GB:4 GB:3 REMARKS patch DIPP GB:5 GB:4 REMARKS patch DIPP GB:6 GB:5 REMARKS patch DIPP GB:7 GB:6 REMARKS patch DIPP GB:8 GB:7 REMARKS patch DIPP GB:9 GB:8 REMARKS patch PCOA GB:1 REMARKS patch PCOC GB:9 REMARKS patch DIPP GC:2 GC:1 REMARKS patch DIPP GC:3 GC:2 REMARKS patch DIPP GC:4 GC:3 REMARKS patch DIPP GC:5 GC:4 REMARKS patch DIPP GC:6 GC:5 REMARKS patch DIPP GC:7 GC:6 REMARKS patch DIPP GC:8 GC:7 REMARKS patch DIPP GC:9 GC:8 REMARKS patch PCOA GC:1 REMARKS patch PCOC GC:9 REMARKS patch DIPP GD:2 GD:1 REMARKS patch DIPP GD:3 GD:2 REMARKS patch DIPP GD:4 GD:3 REMARKS patch DIPP GD:5 GD:4 REMARKS patch DIPP GD:6 GD:5 REMARKS patch DIPP GD:7 GD:6 REMARKS patch DIPP GD:8 GD:7 REMARKS patch DIPP GD:9 GD:8 REMARKS patch PCOA GD:1 REMARKS patch PCOC GD:9 REMARKS patch DIPP GE:2 GE:1 REMARKS patch DIPP GE:3 GE:2 REMARKS patch DIPP GE:4 GE:3 REMARKS patch DIPP GE:5 GE:4 REMARKS patch DIPP GE:6 GE:5 REMARKS patch DIPP GE:7 GE:6 REMARKS patch DIPP GE:8 GE:7 REMARKS patch DIPP GE:9 GE:8 REMARKS patch PCOA GE:1 REMARKS patch PCOC GE:9 REMARKS patch DIPP GF:2 GF:1 REMARKS patch DIPP GF:3 GF:2 REMARKS patch DIPP GF:4 GF:3 REMARKS patch DIPP GF:5 GF:4 REMARKS patch DIPP GF:6 GF:5 REMARKS patch DIPP GF:7 GF:6 REMARKS patch DIPP GF:8 GF:7 REMARKS patch DIPP GF:9 GF:8 REMARKS patch PCOA GF:1 REMARKS patch PCOC GF:9 REMARKS patch DIPP GG:2 GG:1 REMARKS patch DIPP GG:3 GG:2 REMARKS patch DIPP GG:4 GG:3 REMARKS patch DIPP GG:5 GG:4 REMARKS patch DIPP GG:6 GG:5 REMARKS patch DIPP GG:7 GG:6 REMARKS patch DIPP GG:8 GG:7 REMARKS patch DIPP GG:9 GG:8 REMARKS patch PCOA GG:1 REMARKS patch PCOC GG:9 REMARKS patch DIPP GH:2 GH:1 REMARKS patch DIPP GH:3 GH:2 REMARKS patch DIPP GH:4 GH:3 REMARKS patch DIPP GH:5 GH:4 REMARKS patch DIPP GH:6 GH:5 REMARKS patch DIPP GH:7 GH:6 REMARKS patch DIPP GH:8 GH:7 REMARKS patch DIPP GH:9 GH:8 REMARKS patch PCOA GH:1 REMARKS patch PCOC GH:9 REMARKS patch DIPP GI:2 GI:1 REMARKS patch DIPP GI:3 GI:2 REMARKS patch DIPP GI:4 GI:3 REMARKS patch DIPP GI:5 GI:4 REMARKS patch DIPP GI:6 GI:5 REMARKS patch DIPP GI:7 GI:6 REMARKS patch DIPP GI:8 GI:7 REMARKS patch DIPP GI:9 GI:8 REMARKS patch PCOA GI:1 REMARKS patch PCOC GI:9 REMARKS patch DIPP GJ:2 GJ:1 REMARKS patch DIPP GJ:3 GJ:2 REMARKS patch DIPP GJ:4 GJ:3 REMARKS patch DIPP GJ:5 GJ:4 REMARKS patch DIPP GJ:6 GJ:5 REMARKS patch DIPP GJ:7 GJ:6 REMARKS patch DIPP GJ:8 GJ:7 REMARKS patch DIPP GJ:9 GJ:8 REMARKS patch PCOA GJ:1 REMARKS patch PCOC GJ:9 REMARKS patch DIPP GK:2 GK:1 REMARKS patch DIPP GK:3 GK:2 REMARKS patch DIPP GK:4 GK:3 REMARKS patch DIPP GK:5 GK:4 REMARKS patch DIPP GK:6 GK:5 REMARKS patch DIPP GK:7 GK:6 REMARKS patch DIPP GK:8 GK:7 REMARKS patch DIPP GK:9 GK:8 REMARKS patch PCOA GK:1 REMARKS patch PCOC GK:9 REMARKS patch DIPP GL:2 GL:1 REMARKS patch DIPP GL:3 GL:2 REMARKS patch DIPP GL:4 GL:3 REMARKS patch DIPP GL:5 GL:4 REMARKS patch DIPP GL:6 GL:5 REMARKS patch DIPP GL:7 GL:6 REMARKS patch DIPP GL:8 GL:7 REMARKS patch DIPP GL:9 GL:8 REMARKS patch PCOA GL:1 REMARKS patch PCOC GL:9 REMARKS patch DIPP GM:2 GM:1 REMARKS patch DIPP GM:3 GM:2 REMARKS patch DIPP GM:4 GM:3 REMARKS patch DIPP GM:5 GM:4 REMARKS patch DIPP GM:6 GM:5 REMARKS patch DIPP GM:7 GM:6 REMARKS patch DIPP GM:8 GM:7 REMARKS patch DIPP GM:9 GM:8 REMARKS patch PCOA GM:1 REMARKS patch PCOC GM:9 REMARKS patch DIPP GN:2 GN:1 REMARKS patch DIPP GN:3 GN:2 REMARKS patch DIPP GN:4 GN:3 REMARKS patch DIPP GN:5 GN:4 REMARKS patch DIPP GN:6 GN:5 REMARKS patch DIPP GN:7 GN:6 REMARKS patch DIPP GN:8 GN:7 REMARKS patch DIPP GN:9 GN:8 REMARKS patch PCOA GN:1 REMARKS patch PCOC GN:9 REMARKS patch DIPP GO:2 GO:1 REMARKS patch DIPP GO:3 GO:2 REMARKS patch DIPP GO:4 GO:3 REMARKS patch DIPP GO:5 GO:4 REMARKS patch DIPP GO:6 GO:5 REMARKS patch DIPP GO:7 GO:6 REMARKS patch DIPP GO:8 GO:7 REMARKS patch DIPP GO:9 GO:8 REMARKS patch PCOA GO:1 REMARKS patch PCOC GO:9 REMARKS patch DIPP GP:2 GP:1 REMARKS patch DIPP GP:3 GP:2 REMARKS patch DIPP GP:4 GP:3 REMARKS patch DIPP GP:5 GP:4 REMARKS patch DIPP GP:6 GP:5 REMARKS patch DIPP GP:7 GP:6 REMARKS patch DIPP GP:8 GP:7 REMARKS patch DIPP GP:9 GP:8 REMARKS patch PCOA GP:1 REMARKS patch PCOC GP:9 REMARKS patch DIPP GQ:2 GQ:1 REMARKS patch DIPP GQ:3 GQ:2 REMARKS patch DIPP GQ:4 GQ:3 REMARKS patch DIPP GQ:5 GQ:4 REMARKS patch DIPP GQ:6 GQ:5 REMARKS patch DIPP GQ:7 GQ:6 REMARKS patch DIPP GQ:8 GQ:7 REMARKS patch DIPP GQ:9 GQ:8 REMARKS patch PCOA GQ:1 REMARKS patch PCOC GQ:9 REMARKS patch DIPP GR:2 GR:1 REMARKS patch DIPP GR:3 GR:2 REMARKS patch DIPP GR:4 GR:3 REMARKS patch DIPP GR:5 GR:4 REMARKS patch DIPP GR:6 GR:5 REMARKS patch DIPP GR:7 GR:6 REMARKS patch DIPP GR:8 GR:7 REMARKS patch DIPP GR:9 GR:8 REMARKS patch PCOA GR:1 REMARKS patch PCOC GR:9 REMARKS patch DIPP GS:2 GS:1 REMARKS patch DIPP GS:3 GS:2 REMARKS patch DIPP GS:4 GS:3 REMARKS patch DIPP GS:5 GS:4 REMARKS patch DIPP GS:6 GS:5 REMARKS patch DIPP GS:7 GS:6 REMARKS patch DIPP GS:8 GS:7 REMARKS patch DIPP GS:9 GS:8 REMARKS patch PCOA GS:1 REMARKS patch PCOC GS:9 REMARKS patch DIPP GT:2 GT:1 REMARKS patch DIPP GT:3 GT:2 REMARKS patch DIPP GT:4 GT:3 REMARKS patch DIPP GT:5 GT:4 REMARKS patch DIPP GT:6 GT:5 REMARKS patch DIPP GT:7 GT:6 REMARKS patch DIPP GT:8 GT:7 REMARKS patch DIPP GT:9 GT:8 REMARKS patch PCOA GT:1 REMARKS patch PCOC GT:9 REMARKS patch DIPP GU:2 GU:1 REMARKS patch DIPP GU:3 GU:2 REMARKS patch DIPP GU:4 GU:3 REMARKS patch DIPP GU:5 GU:4 REMARKS patch DIPP GU:6 GU:5 REMARKS patch DIPP GU:7 GU:6 REMARKS patch DIPP GU:8 GU:7 REMARKS patch DIPP GU:9 GU:8 REMARKS patch PCOA GU:1 REMARKS patch PCOC GU:9 REMARKS patch DIPP GV:2 GV:1 REMARKS patch DIPP GV:3 GV:2 REMARKS patch DIPP GV:4 GV:3 REMARKS patch DIPP GV:5 GV:4 REMARKS patch DIPP GV:6 GV:5 REMARKS patch DIPP GV:7 GV:6 REMARKS patch DIPP GV:8 GV:7 REMARKS patch DIPP GV:9 GV:8 REMARKS patch PCOA GV:1 REMARKS patch PCOC GV:9 REMARKS patch DIPP GW:2 GW:1 REMARKS patch DIPP GW:3 GW:2 REMARKS patch DIPP GW:4 GW:3 REMARKS patch DIPP GW:5 GW:4 REMARKS patch DIPP GW:6 GW:5 REMARKS patch DIPP GW:7 GW:6 REMARKS patch DIPP GW:8 GW:7 REMARKS patch DIPP GW:9 GW:8 REMARKS patch PCOA GW:1 REMARKS patch PCOC GW:9 REMARKS patch DIPP GX:2 GX:1 REMARKS patch DIPP GX:3 GX:2 REMARKS patch DIPP GX:4 GX:3 REMARKS patch DIPP GX:5 GX:4 REMARKS patch DIPP GX:6 GX:5 REMARKS patch DIPP GX:7 GX:6 REMARKS patch DIPP GX:8 GX:7 REMARKS patch DIPP GX:9 GX:8 REMARKS patch PCOA GX:1 REMARKS patch PCOC GX:9 REMARKS patch DIPP GY:2 GY:1 REMARKS patch DIPP GY:3 GY:2 REMARKS patch DIPP GY:4 GY:3 REMARKS patch DIPP GY:5 GY:4 REMARKS patch DIPP GY:6 GY:5 REMARKS patch DIPP GY:7 GY:6 REMARKS patch DIPP GY:8 GY:7 REMARKS patch DIPP GY:9 GY:8 REMARKS patch PCOA GY:1 REMARKS patch PCOC GY:9 REMARKS patch DIPP GZ:2 GZ:1 REMARKS patch DIPP GZ:3 GZ:2 REMARKS patch DIPP GZ:4 GZ:3 REMARKS patch DIPP GZ:5 GZ:4 REMARKS patch DIPP GZ:6 GZ:5 REMARKS patch DIPP GZ:7 GZ:6 REMARKS patch DIPP GZ:8 GZ:7 REMARKS patch DIPP GZ:9 GZ:8 REMARKS patch PCOA GZ:1 REMARKS patch PCOC GZ:9 REMARKS patch DIPP HA:2 HA:1 REMARKS patch DIPP HA:3 HA:2 REMARKS patch DIPP HA:4 HA:3 REMARKS patch DIPP HA:5 HA:4 REMARKS patch DIPP HA:6 HA:5 REMARKS patch DIPP HA:7 HA:6 REMARKS patch DIPP HA:8 HA:7 REMARKS patch DIPP HA:9 HA:8 REMARKS patch PCOA HA:1 REMARKS patch PCOC HA:9 REMARKS patch DIPP HB:2 HB:1 REMARKS patch DIPP HB:3 HB:2 REMARKS patch DIPP HB:4 HB:3 REMARKS patch DIPP HB:5 HB:4 REMARKS patch DIPP HB:6 HB:5 REMARKS patch DIPP HB:7 HB:6 REMARKS patch DIPP HB:8 HB:7 REMARKS patch DIPP HB:9 HB:8 REMARKS patch PCOA HB:1 REMARKS patch PCOC HB:9 REMARKS patch DIPP HC:2 HC:1 REMARKS patch DIPP HC:3 HC:2 REMARKS patch DIPP HC:4 HC:3 REMARKS patch DIPP HC:5 HC:4 REMARKS patch DIPP HC:6 HC:5 REMARKS patch DIPP HC:7 HC:6 REMARKS patch DIPP HC:8 HC:7 REMARKS patch DIPP HC:9 HC:8 REMARKS patch PCOA HC:1 REMARKS patch PCOC HC:9 REMARKS patch DIPP HD:2 HD:1 REMARKS patch DIPP HD:3 HD:2 REMARKS patch DIPP HD:4 HD:3 REMARKS patch DIPP HD:5 HD:4 REMARKS patch DIPP HD:6 HD:5 REMARKS patch DIPP HD:7 HD:6 REMARKS patch DIPP HD:8 HD:7 REMARKS patch DIPP HD:9 HD:8 REMARKS patch PCOA HD:1 REMARKS patch PCOC HD:9 REMARKS patch DIPP HE:2 HE:1 REMARKS patch DIPP HE:3 HE:2 REMARKS patch DIPP HE:4 HE:3 REMARKS patch DIPP HE:5 HE:4 REMARKS patch DIPP HE:6 HE:5 REMARKS patch DIPP HE:7 HE:6 REMARKS patch DIPP HE:8 HE:7 REMARKS patch DIPP HE:9 HE:8 REMARKS patch PCOA HE:1 REMARKS patch PCOC HE:9 REMARKS patch DIPP HF:2 HF:1 REMARKS patch DIPP HF:3 HF:2 REMARKS patch DIPP HF:4 HF:3 REMARKS patch DIPP HF:5 HF:4 REMARKS patch DIPP HF:6 HF:5 REMARKS patch DIPP HF:7 HF:6 REMARKS patch DIPP HF:8 HF:7 REMARKS patch DIPP HF:9 HF:8 REMARKS patch PCOA HF:1 REMARKS patch PCOC HF:9 REMARKS patch DIPP HG:2 HG:1 REMARKS patch DIPP HG:3 HG:2 REMARKS patch DIPP HG:4 HG:3 REMARKS patch DIPP HG:5 HG:4 REMARKS patch DIPP HG:6 HG:5 REMARKS patch DIPP HG:7 HG:6 REMARKS patch DIPP HG:8 HG:7 REMARKS patch DIPP HG:9 HG:8 REMARKS patch PCOA HG:1 REMARKS patch PCOC HG:9 REMARKS patch DIPP HH:2 HH:1 REMARKS patch DIPP HH:3 HH:2 REMARKS patch DIPP HH:4 HH:3 REMARKS patch DIPP HH:5 HH:4 REMARKS patch DIPP HH:6 HH:5 REMARKS patch DIPP HH:7 HH:6 REMARKS patch DIPP HH:8 HH:7 REMARKS patch DIPP HH:9 HH:8 REMARKS patch PCOA HH:1 REMARKS patch PCOC HH:9 REMARKS patch DIPP HI:2 HI:1 REMARKS patch DIPP HI:3 HI:2 REMARKS patch DIPP HI:4 HI:3 REMARKS patch DIPP HI:5 HI:4 REMARKS patch DIPP HI:6 HI:5 REMARKS patch DIPP HI:7 HI:6 REMARKS patch DIPP HI:8 HI:7 REMARKS patch DIPP HI:9 HI:8 REMARKS patch PCOA HI:1 REMARKS patch PCOC HI:9 REMARKS patch DIPP HJ:2 HJ:1 REMARKS patch DIPP HJ:3 HJ:2 REMARKS patch DIPP HJ:4 HJ:3 REMARKS patch DIPP HJ:5 HJ:4 REMARKS patch DIPP HJ:6 HJ:5 REMARKS patch DIPP HJ:7 HJ:6 REMARKS patch DIPP HJ:8 HJ:7 REMARKS patch DIPP HJ:9 HJ:8 REMARKS patch PCOA HJ:1 REMARKS patch PCOC HJ:9 REMARKS patch DIPP HK:2 HK:1 REMARKS patch DIPP HK:3 HK:2 REMARKS patch DIPP HK:4 HK:3 REMARKS patch DIPP HK:5 HK:4 REMARKS patch DIPP HK:6 HK:5 REMARKS patch DIPP HK:7 HK:6 REMARKS patch DIPP HK:8 HK:7 REMARKS patch DIPP HK:9 HK:8 REMARKS patch PCOA HK:1 REMARKS patch PCOC HK:9 REMARKS patch DIPP HL:2 HL:1 REMARKS patch DIPP HL:3 HL:2 REMARKS patch DIPP HL:4 HL:3 REMARKS patch DIPP HL:5 HL:4 REMARKS patch DIPP HL:6 HL:5 REMARKS patch DIPP HL:7 HL:6 REMARKS patch DIPP HL:8 HL:7 REMARKS patch DIPP HL:9 HL:8 REMARKS patch PCOA HL:1 REMARKS patch PCOC HL:9 REMARKS patch DIPP HM:2 HM:1 REMARKS patch DIPP HM:3 HM:2 REMARKS patch DIPP HM:4 HM:3 REMARKS patch DIPP HM:5 HM:4 REMARKS patch DIPP HM:6 HM:5 REMARKS patch DIPP HM:7 HM:6 REMARKS patch DIPP HM:8 HM:7 REMARKS patch DIPP HM:9 HM:8 REMARKS patch PCOA HM:1 REMARKS patch PCOC HM:9 REMARKS patch DIPP HN:2 HN:1 REMARKS patch DIPP HN:3 HN:2 REMARKS patch DIPP HN:4 HN:3 REMARKS patch DIPP HN:5 HN:4 REMARKS patch DIPP HN:6 HN:5 REMARKS patch DIPP HN:7 HN:6 REMARKS patch DIPP HN:8 HN:7 REMARKS patch DIPP HN:9 HN:8 REMARKS patch PCOA HN:1 REMARKS patch PCOC HN:9 REMARKS patch DIPP HO:2 HO:1 REMARKS patch DIPP HO:3 HO:2 REMARKS patch DIPP HO:4 HO:3 REMARKS patch DIPP HO:5 HO:4 REMARKS patch DIPP HO:6 HO:5 REMARKS patch DIPP HO:7 HO:6 REMARKS patch DIPP HO:8 HO:7 REMARKS patch DIPP HO:9 HO:8 REMARKS patch PCOA HO:1 REMARKS patch PCOC HO:9 REMARKS patch DIPP HP:2 HP:1 REMARKS patch DIPP HP:3 HP:2 REMARKS patch DIPP HP:4 HP:3 REMARKS patch DIPP HP:5 HP:4 REMARKS patch DIPP HP:6 HP:5 REMARKS patch DIPP HP:7 HP:6 REMARKS patch DIPP HP:8 HP:7 REMARKS patch DIPP HP:9 HP:8 REMARKS patch PCOA HP:1 REMARKS patch PCOC HP:9 REMARKS patch DIPP HQ:2 HQ:1 REMARKS patch DIPP HQ:3 HQ:2 REMARKS patch DIPP HQ:4 HQ:3 REMARKS patch DIPP HQ:5 HQ:4 REMARKS patch DIPP HQ:6 HQ:5 REMARKS patch DIPP HQ:7 HQ:6 REMARKS patch DIPP HQ:8 HQ:7 REMARKS patch DIPP HQ:9 HQ:8 REMARKS patch PCOA HQ:1 REMARKS patch PCOC HQ:9 REMARKS patch DIPP HR:2 HR:1 REMARKS patch DIPP HR:3 HR:2 REMARKS patch DIPP HR:4 HR:3 REMARKS patch DIPP HR:5 HR:4 REMARKS patch DIPP HR:6 HR:5 REMARKS patch DIPP HR:7 HR:6 REMARKS patch DIPP HR:8 HR:7 REMARKS patch DIPP HR:9 HR:8 REMARKS patch PCOA HR:1 REMARKS patch PCOC HR:9 REMARKS patch DIPP HS:2 HS:1 REMARKS patch DIPP HS:3 HS:2 REMARKS patch DIPP HS:4 HS:3 REMARKS patch DIPP HS:5 HS:4 REMARKS patch DIPP HS:6 HS:5 REMARKS patch DIPP HS:7 HS:6 REMARKS patch DIPP HS:8 HS:7 REMARKS patch DIPP HS:9 HS:8 REMARKS patch PCOA HS:1 REMARKS patch PCOC HS:9 REMARKS patch DIPP HT:2 HT:1 REMARKS patch DIPP HT:3 HT:2 REMARKS patch DIPP HT:4 HT:3 REMARKS patch DIPP HT:5 HT:4 REMARKS patch DIPP HT:6 HT:5 REMARKS patch DIPP HT:7 HT:6 REMARKS patch DIPP HT:8 HT:7 REMARKS patch DIPP HT:9 HT:8 REMARKS patch PCOA HT:1 REMARKS patch PCOC HT:9 REMARKS patch DIPP HU:2 HU:1 REMARKS patch DIPP HU:3 HU:2 REMARKS patch DIPP HU:4 HU:3 REMARKS patch DIPP HU:5 HU:4 REMARKS patch DIPP HU:6 HU:5 REMARKS patch DIPP HU:7 HU:6 REMARKS patch DIPP HU:8 HU:7 REMARKS patch DIPP HU:9 HU:8 REMARKS patch PCOA HU:1 REMARKS patch PCOC HU:9 REMARKS patch DIPP HV:2 HV:1 REMARKS patch DIPP HV:3 HV:2 REMARKS patch DIPP HV:4 HV:3 REMARKS patch DIPP HV:5 HV:4 REMARKS patch DIPP HV:6 HV:5 REMARKS patch DIPP HV:7 HV:6 REMARKS patch DIPP HV:8 HV:7 REMARKS patch DIPP HV:9 HV:8 REMARKS patch PCOA HV:1 REMARKS patch PCOC HV:9 REMARKS patch DIPP HW:2 HW:1 REMARKS patch DIPP HW:3 HW:2 REMARKS patch DIPP HW:4 HW:3 REMARKS patch DIPP HW:5 HW:4 REMARKS patch DIPP HW:6 HW:5 REMARKS patch DIPP HW:7 HW:6 REMARKS patch DIPP HW:8 HW:7 REMARKS patch DIPP HW:9 HW:8 REMARKS patch PCOA HW:1 REMARKS patch PCOC HW:9 REMARKS patch DIPP HX:2 HX:1 REMARKS patch DIPP HX:3 HX:2 REMARKS patch DIPP HX:4 HX:3 REMARKS patch DIPP HX:5 HX:4 REMARKS patch DIPP HX:6 HX:5 REMARKS patch DIPP HX:7 HX:6 REMARKS patch DIPP HX:8 HX:7 REMARKS patch DIPP HX:9 HX:8 REMARKS patch PCOA HX:1 REMARKS patch PCOC HX:9 REMARKS patch DIPP HY:2 HY:1 REMARKS patch DIPP HY:3 HY:2 REMARKS patch DIPP HY:4 HY:3 REMARKS patch DIPP HY:5 HY:4 REMARKS patch DIPP HY:6 HY:5 REMARKS patch DIPP HY:7 HY:6 REMARKS patch DIPP HY:8 HY:7 REMARKS patch DIPP HY:9 HY:8 REMARKS patch PCOA HY:1 REMARKS patch PCOC HY:9 REMARKS patch DIPP HZ:2 HZ:1 REMARKS patch DIPP HZ:3 HZ:2 REMARKS patch DIPP HZ:4 HZ:3 REMARKS patch DIPP HZ:5 HZ:4 REMARKS patch DIPP HZ:6 HZ:5 REMARKS patch DIPP HZ:7 HZ:6 REMARKS patch DIPP HZ:8 HZ:7 REMARKS patch DIPP HZ:9 HZ:8 REMARKS patch PCOA HZ:1 REMARKS patch PCOC HZ:9 REMARKS patch DIPP IA:2 IA:1 REMARKS patch DIPP IA:3 IA:2 REMARKS patch DIPP IA:4 IA:3 REMARKS patch DIPP IA:5 IA:4 REMARKS patch DIPP IA:6 IA:5 REMARKS patch DIPP IA:7 IA:6 REMARKS patch DIPP IA:8 IA:7 REMARKS patch DIPP IA:9 IA:8 REMARKS patch PCOA IA:1 REMARKS patch PCOC IA:9 REMARKS patch DIPP IB:2 IB:1 REMARKS patch DIPP IB:3 IB:2 REMARKS patch DIPP IB:4 IB:3 REMARKS patch DIPP IB:5 IB:4 REMARKS patch DIPP IB:6 IB:5 REMARKS patch DIPP IB:7 IB:6 REMARKS patch DIPP IB:8 IB:7 REMARKS patch DIPP IB:9 IB:8 REMARKS patch PCOA IB:1 REMARKS patch PCOC IB:9 REMARKS patch DIPP IC:2 IC:1 REMARKS patch DIPP IC:3 IC:2 REMARKS patch DIPP IC:4 IC:3 REMARKS patch DIPP IC:5 IC:4 REMARKS patch DIPP IC:6 IC:5 REMARKS patch DIPP IC:7 IC:6 REMARKS patch DIPP IC:8 IC:7 REMARKS patch DIPP IC:9 IC:8 REMARKS patch PCOA IC:1 REMARKS patch PCOC IC:9 REMARKS patch DIPP ID:2 ID:1 REMARKS patch DIPP ID:3 ID:2 REMARKS patch DIPP ID:4 ID:3 REMARKS patch DIPP ID:5 ID:4 REMARKS patch DIPP ID:6 ID:5 REMARKS patch DIPP ID:7 ID:6 REMARKS patch DIPP ID:8 ID:7 REMARKS patch DIPP ID:9 ID:8 REMARKS patch PCOA ID:1 REMARKS patch PCOC ID:9 REMARKS patch DIPP IE:2 IE:1 REMARKS patch DIPP IE:3 IE:2 REMARKS patch DIPP IE:4 IE:3 REMARKS patch DIPP IE:5 IE:4 REMARKS patch DIPP IE:6 IE:5 REMARKS patch DIPP IE:7 IE:6 REMARKS patch DIPP IE:8 IE:7 REMARKS patch DIPP IE:9 IE:8 REMARKS patch PCOA IE:1 REMARKS patch PCOC IE:9 REMARKS patch DIPP IF:2 IF:1 REMARKS patch DIPP IF:3 IF:2 REMARKS patch DIPP IF:4 IF:3 REMARKS patch DIPP IF:5 IF:4 REMARKS patch DIPP IF:6 IF:5 REMARKS patch DIPP IF:7 IF:6 REMARKS patch DIPP IF:8 IF:7 REMARKS patch DIPP IF:9 IF:8 REMARKS patch PCOA IF:1 REMARKS patch PCOC IF:9 REMARKS patch DIPP IG:2 IG:1 REMARKS patch DIPP IG:3 IG:2 REMARKS patch DIPP IG:4 IG:3 REMARKS patch DIPP IG:5 IG:4 REMARKS patch DIPP IG:6 IG:5 REMARKS patch DIPP IG:7 IG:6 REMARKS patch DIPP IG:8 IG:7 REMARKS patch DIPP IG:9 IG:8 REMARKS patch PCOA IG:1 REMARKS patch PCOC IG:9 REMARKS patch DIPP IH:2 IH:1 REMARKS patch DIPP IH:3 IH:2 REMARKS patch DIPP IH:4 IH:3 REMARKS patch DIPP IH:5 IH:4 REMARKS patch DIPP IH:6 IH:5 REMARKS patch DIPP IH:7 IH:6 REMARKS patch DIPP IH:8 IH:7 REMARKS patch DIPP IH:9 IH:8 REMARKS patch PCOA IH:1 REMARKS patch PCOC IH:9 REMARKS patch DIPP II:2 II:1 REMARKS patch DIPP II:3 II:2 REMARKS patch DIPP II:4 II:3 REMARKS patch DIPP II:5 II:4 REMARKS patch DIPP II:6 II:5 REMARKS patch DIPP II:7 II:6 REMARKS patch DIPP II:8 II:7 REMARKS patch DIPP II:9 II:8 REMARKS patch PCOA II:1 REMARKS patch PCOC II:9 REMARKS patch DIPP IJ:2 IJ:1 REMARKS patch DIPP IJ:3 IJ:2 REMARKS patch DIPP IJ:4 IJ:3 REMARKS patch DIPP IJ:5 IJ:4 REMARKS patch DIPP IJ:6 IJ:5 REMARKS patch DIPP IJ:7 IJ:6 REMARKS patch DIPP IJ:8 IJ:7 REMARKS patch DIPP IJ:9 IJ:8 REMARKS patch PCOA IJ:1 REMARKS patch PCOC IJ:9 REMARKS patch DIPP IK:2 IK:1 REMARKS patch DIPP IK:3 IK:2 REMARKS patch DIPP IK:4 IK:3 REMARKS patch DIPP IK:5 IK:4 REMARKS patch DIPP IK:6 IK:5 REMARKS patch DIPP IK:7 IK:6 REMARKS patch DIPP IK:8 IK:7 REMARKS patch DIPP IK:9 IK:8 REMARKS patch PCOA IK:1 REMARKS patch PCOC IK:9 47530 !NATOM 1 A 1 PET C2 CD 0.750000 12.0110 0 2 A 1 PET O21 OB -0.550000 15.9990 0 3 A 1 PET O22 OH1 -0.610000 15.9990 0 4 A 1 PET CZ CAP -0.030000 12.0110 0 5 A 1 PET H22 H 0.440000 1.0080 0 6 A 1 PET CD1 CAP -0.115000 12.0110 0 7 A 1 PET HD1 HP 0.115000 1.0080 0 8 A 1 PET CE1 CAP -0.115000 12.0110 0 9 A 1 PET HE1 HP 0.115000 1.0080 0 10 A 1 PET CD2 CAP -0.115000 12.0110 0 11 A 1 PET HD2 HP 0.115000 1.0080 0 12 A 1 PET CE2 CAP -0.115000 12.0110 0 13 A 1 PET HE2 HP 0.115000 1.0080 0 14 A 1 PET CG CAP 0.100000 12.0110 0 15 A 1 PET C1 CL 0.630000 12.0110 0 16 A 1 PET O11 OBL -0.520000 15.9990 0 17 A 1 PET O12 OSL -0.340000 15.9990 0 18 A 1 PET C3 CTL2 -0.050000 12.0110 0 19 A 1 PET H31 HAL2 0.090000 1.0080 0 20 A 1 PET H32 HAL2 0.090000 1.0080 0 21 A 2 PET CD1 CAP -0.115000 12.0110 0 22 A 2 PET HD1 HP 0.115000 1.0080 0 23 A 2 PET CE1 CAP -0.115000 12.0110 0 24 A 2 PET HE1 HP 0.115000 1.0080 0 25 A 2 PET CD2 CAP -0.115000 12.0110 0 26 A 2 PET HD2 HP 0.115000 1.0080 0 27 A 2 PET CE2 CAP -0.115000 12.0110 0 28 A 2 PET HE2 HP 0.115000 1.0080 0 29 A 2 PET CG CAP 0.100000 12.0110 0 30 A 2 PET C1 CL 0.630000 12.0110 0 31 A 2 PET O11 OBL -0.520000 15.9990 0 32 A 2 PET O12 OSL -0.340000 15.9990 0 33 A 2 PET C3 CTL2 -0.050000 12.0110 0 34 A 2 PET H31 HAL2 0.090000 1.0080 0 35 A 2 PET H32 HAL2 0.090000 1.0080 0 36 A 2 PET CZ CAP 0.100000 12.0110 0 37 A 2 PET C2 CL 0.630000 12.0110 0 38 A 2 PET O21 OBL -0.520000 15.9990 0 39 A 2 PET O22 OSL -0.340000 15.9990 0 40 A 2 PET C4 CTL2 -0.050000 12.0110 0 41 A 2 PET H41 HAL2 0.090000 1.0080 0 42 A 2 PET H42 HAL2 0.090000 1.0080 0 43 A 3 PET CD1 CAP -0.115000 12.0110 0 44 A 3 PET HD1 HP 0.115000 1.0080 0 45 A 3 PET CE1 CAP -0.115000 12.0110 0 46 A 3 PET HE1 HP 0.115000 1.0080 0 47 A 3 PET CD2 CAP -0.115000 12.0110 0 48 A 3 PET HD2 HP 0.115000 1.0080 0 49 A 3 PET CE2 CAP -0.115000 12.0110 0 50 A 3 PET HE2 HP 0.115000 1.0080 0 51 A 3 PET CG CAP 0.100000 12.0110 0 52 A 3 PET C1 CL 0.630000 12.0110 0 53 A 3 PET O11 OBL -0.520000 15.9990 0 54 A 3 PET O12 OSL -0.340000 15.9990 0 55 A 3 PET C3 CTL2 -0.050000 12.0110 0 56 A 3 PET H31 HAL2 0.090000 1.0080 0 57 A 3 PET H32 HAL2 0.090000 1.0080 0 58 A 3 PET CZ CAP 0.100000 12.0110 0 59 A 3 PET C2 CL 0.630000 12.0110 0 60 A 3 PET O21 OBL -0.520000 15.9990 0 61 A 3 PET O22 OSL -0.340000 15.9990 0 62 A 3 PET C4 CTL2 -0.050000 12.0110 0 63 A 3 PET H41 HAL2 0.090000 1.0080 0 64 A 3 PET H42 HAL2 0.090000 1.0080 0 65 A 4 PET CD1 CAP -0.115000 12.0110 0 66 A 4 PET HD1 HP 0.115000 1.0080 0 67 A 4 PET CE1 CAP -0.115000 12.0110 0 68 A 4 PET HE1 HP 0.115000 1.0080 0 69 A 4 PET CD2 CAP -0.115000 12.0110 0 70 A 4 PET HD2 HP 0.115000 1.0080 0 71 A 4 PET CE2 CAP -0.115000 12.0110 0 72 A 4 PET HE2 HP 0.115000 1.0080 0 73 A 4 PET CG CAP 0.100000 12.0110 0 74 A 4 PET C1 CL 0.630000 12.0110 0 75 A 4 PET O11 OBL -0.520000 15.9990 0 76 A 4 PET O12 OSL -0.340000 15.9990 0 77 A 4 PET C3 CTL2 -0.050000 12.0110 0 78 A 4 PET H31 HAL2 0.090000 1.0080 0 79 A 4 PET H32 HAL2 0.090000 1.0080 0 80 A 4 PET CZ CAP 0.100000 12.0110 0 81 A 4 PET C2 CL 0.630000 12.0110 0 82 A 4 PET O21 OBL -0.520000 15.9990 0 83 A 4 PET O22 OSL -0.340000 15.9990 0 84 A 4 PET C4 CTL2 -0.050000 12.0110 0 85 A 4 PET H41 HAL2 0.090000 1.0080 0 86 A 4 PET H42 HAL2 0.090000 1.0080 0 87 A 5 PET CD1 CAP -0.115000 12.0110 0 88 A 5 PET HD1 HP 0.115000 1.0080 0 89 A 5 PET CE1 CAP -0.115000 12.0110 0 90 A 5 PET HE1 HP 0.115000 1.0080 0 91 A 5 PET CD2 CAP -0.115000 12.0110 0 92 A 5 PET HD2 HP 0.115000 1.0080 0 93 A 5 PET CE2 CAP -0.115000 12.0110 0 94 A 5 PET HE2 HP 0.115000 1.0080 0 95 A 5 PET CG CAP 0.100000 12.0110 0 96 A 5 PET C1 CL 0.630000 12.0110 0 97 A 5 PET O11 OBL -0.520000 15.9990 0 98 A 5 PET O12 OSL -0.340000 15.9990 0 99 A 5 PET C3 CTL2 -0.050000 12.0110 0 100 A 5 PET H31 HAL2 0.090000 1.0080 0 101 A 5 PET H32 HAL2 0.090000 1.0080 0 102 A 5 PET CZ CAP 0.100000 12.0110 0 103 A 5 PET C2 CL 0.630000 12.0110 0 104 A 5 PET O21 OBL -0.520000 15.9990 0 105 A 5 PET O22 OSL -0.340000 15.9990 0 106 A 5 PET C4 CTL2 -0.050000 12.0110 0 107 A 5 PET H41 HAL2 0.090000 1.0080 0 108 A 5 PET H42 HAL2 0.090000 1.0080 0 109 A 6 PET CD1 CAP -0.115000 12.0110 0 110 A 6 PET HD1 HP 0.115000 1.0080 0 111 A 6 PET CE1 CAP -0.115000 12.0110 0 112 A 6 PET HE1 HP 0.115000 1.0080 0 113 A 6 PET CD2 CAP -0.115000 12.0110 0 114 A 6 PET HD2 HP 0.115000 1.0080 0 115 A 6 PET CE2 CAP -0.115000 12.0110 0 116 A 6 PET HE2 HP 0.115000 1.0080 0 117 A 6 PET CG CAP 0.100000 12.0110 0 118 A 6 PET C1 CL 0.630000 12.0110 0 119 A 6 PET O11 OBL -0.520000 15.9990 0 120 A 6 PET O12 OSL -0.340000 15.9990 0 121 A 6 PET C3 CTL2 -0.050000 12.0110 0 122 A 6 PET H31 HAL2 0.090000 1.0080 0 123 A 6 PET H32 HAL2 0.090000 1.0080 0 124 A 6 PET CZ CAP 0.100000 12.0110 0 125 A 6 PET C2 CL 0.630000 12.0110 0 126 A 6 PET O21 OBL -0.520000 15.9990 0 127 A 6 PET O22 OSL -0.340000 15.9990 0 128 A 6 PET C4 CTL2 -0.050000 12.0110 0 129 A 6 PET H41 HAL2 0.090000 1.0080 0 130 A 6 PET H42 HAL2 0.090000 1.0080 0 131 A 7 PET CD1 CAP -0.115000 12.0110 0 132 A 7 PET HD1 HP 0.115000 1.0080 0 133 A 7 PET CE1 CAP -0.115000 12.0110 0 134 A 7 PET HE1 HP 0.115000 1.0080 0 135 A 7 PET CD2 CAP -0.115000 12.0110 0 136 A 7 PET HD2 HP 0.115000 1.0080 0 137 A 7 PET CE2 CAP -0.115000 12.0110 0 138 A 7 PET HE2 HP 0.115000 1.0080 0 139 A 7 PET CG CAP 0.100000 12.0110 0 140 A 7 PET C1 CL 0.630000 12.0110 0 141 A 7 PET O11 OBL -0.520000 15.9990 0 142 A 7 PET O12 OSL -0.340000 15.9990 0 143 A 7 PET C3 CTL2 -0.050000 12.0110 0 144 A 7 PET H31 HAL2 0.090000 1.0080 0 145 A 7 PET H32 HAL2 0.090000 1.0080 0 146 A 7 PET CZ CAP 0.100000 12.0110 0 147 A 7 PET C2 CL 0.630000 12.0110 0 148 A 7 PET O21 OBL -0.520000 15.9990 0 149 A 7 PET O22 OSL -0.340000 15.9990 0 150 A 7 PET C4 CTL2 -0.050000 12.0110 0 151 A 7 PET H41 HAL2 0.090000 1.0080 0 152 A 7 PET H42 HAL2 0.090000 1.0080 0 153 A 8 PET CD1 CAP -0.115000 12.0110 0 154 A 8 PET HD1 HP 0.115000 1.0080 0 155 A 8 PET CE1 CAP -0.115000 12.0110 0 156 A 8 PET HE1 HP 0.115000 1.0080 0 157 A 8 PET CD2 CAP -0.115000 12.0110 0 158 A 8 PET HD2 HP 0.115000 1.0080 0 159 A 8 PET CE2 CAP -0.115000 12.0110 0 160 A 8 PET HE2 HP 0.115000 1.0080 0 161 A 8 PET CG CAP 0.100000 12.0110 0 162 A 8 PET C1 CL 0.630000 12.0110 0 163 A 8 PET O11 OBL -0.520000 15.9990 0 164 A 8 PET O12 OSL -0.340000 15.9990 0 165 A 8 PET C3 CTL2 -0.050000 12.0110 0 166 A 8 PET H31 HAL2 0.090000 1.0080 0 167 A 8 PET H32 HAL2 0.090000 1.0080 0 168 A 8 PET CZ CAP 0.100000 12.0110 0 169 A 8 PET C2 CL 0.630000 12.0110 0 170 A 8 PET O21 OBL -0.520000 15.9990 0 171 A 8 PET O22 OSL -0.340000 15.9990 0 172 A 8 PET C4 CTL2 -0.050000 12.0110 0 173 A 8 PET H41 HAL2 0.090000 1.0080 0 174 A 8 PET H42 HAL2 0.090000 1.0080 0 175 A 9 PET C1 CD 0.750000 12.0110 0 176 A 9 PET O11 OB -0.550000 15.9990 0 177 A 9 PET O12 OH1 -0.610000 15.9990 0 178 A 9 PET CG CAP -0.030000 12.0110 0 179 A 9 PET H12 H 0.440000 1.0080 0 180 A 9 PET CD1 CAP -0.115000 12.0110 0 181 A 9 PET HD1 HP 0.115000 1.0080 0 182 A 9 PET CE1 CAP -0.115000 12.0110 0 183 A 9 PET HE1 HP 0.115000 1.0080 0 184 A 9 PET CD2 CAP -0.115000 12.0110 0 185 A 9 PET HD2 HP 0.115000 1.0080 0 186 A 9 PET CE2 CAP -0.115000 12.0110 0 187 A 9 PET HE2 HP 0.115000 1.0080 0 188 A 9 PET CZ CAP 0.100000 12.0110 0 189 A 9 PET C2 CL 0.630000 12.0110 0 190 A 9 PET O21 OBL -0.520000 15.9990 0 191 A 9 PET O22 OSL -0.340000 15.9990 0 192 A 9 PET C4 CTL2 -0.050000 12.0110 0 193 A 9 PET H41 HAL2 0.090000 1.0080 0 194 A 9 PET H42 HAL2 0.090000 1.0080 0 195 B 1 PET C2 CD 0.750000 12.0110 0 196 B 1 PET O21 OB -0.550000 15.9990 0 197 B 1 PET O22 OH1 -0.610000 15.9990 0 198 B 1 PET CZ CAP -0.030000 12.0110 0 199 B 1 PET H22 H 0.440000 1.0080 0 200 B 1 PET CD1 CAP -0.115000 12.0110 0 201 B 1 PET HD1 HP 0.115000 1.0080 0 202 B 1 PET CE1 CAP -0.115000 12.0110 0 203 B 1 PET HE1 HP 0.115000 1.0080 0 204 B 1 PET CD2 CAP -0.115000 12.0110 0 205 B 1 PET HD2 HP 0.115000 1.0080 0 206 B 1 PET CE2 CAP -0.115000 12.0110 0 207 B 1 PET HE2 HP 0.115000 1.0080 0 208 B 1 PET CG CAP 0.100000 12.0110 0 209 B 1 PET C1 CL 0.630000 12.0110 0 210 B 1 PET O11 OBL -0.520000 15.9990 0 211 B 1 PET O12 OSL -0.340000 15.9990 0 212 B 1 PET C3 CTL2 -0.050000 12.0110 0 213 B 1 PET H31 HAL2 0.090000 1.0080 0 214 B 1 PET H32 HAL2 0.090000 1.0080 0 215 B 2 PET CD1 CAP -0.115000 12.0110 0 216 B 2 PET HD1 HP 0.115000 1.0080 0 217 B 2 PET CE1 CAP -0.115000 12.0110 0 218 B 2 PET HE1 HP 0.115000 1.0080 0 219 B 2 PET CD2 CAP -0.115000 12.0110 0 220 B 2 PET HD2 HP 0.115000 1.0080 0 221 B 2 PET CE2 CAP -0.115000 12.0110 0 222 B 2 PET HE2 HP 0.115000 1.0080 0 223 B 2 PET CG CAP 0.100000 12.0110 0 224 B 2 PET C1 CL 0.630000 12.0110 0 225 B 2 PET O11 OBL -0.520000 15.9990 0 226 B 2 PET O12 OSL -0.340000 15.9990 0 227 B 2 PET C3 CTL2 -0.050000 12.0110 0 228 B 2 PET H31 HAL2 0.090000 1.0080 0 229 B 2 PET H32 HAL2 0.090000 1.0080 0 230 B 2 PET CZ CAP 0.100000 12.0110 0 231 B 2 PET C2 CL 0.630000 12.0110 0 232 B 2 PET O21 OBL -0.520000 15.9990 0 233 B 2 PET O22 OSL -0.340000 15.9990 0 234 B 2 PET C4 CTL2 -0.050000 12.0110 0 235 B 2 PET H41 HAL2 0.090000 1.0080 0 236 B 2 PET H42 HAL2 0.090000 1.0080 0 237 B 3 PET CD1 CAP -0.115000 12.0110 0 238 B 3 PET HD1 HP 0.115000 1.0080 0 239 B 3 PET CE1 CAP -0.115000 12.0110 0 240 B 3 PET HE1 HP 0.115000 1.0080 0 241 B 3 PET CD2 CAP -0.115000 12.0110 0 242 B 3 PET HD2 HP 0.115000 1.0080 0 243 B 3 PET CE2 CAP -0.115000 12.0110 0 244 B 3 PET HE2 HP 0.115000 1.0080 0 245 B 3 PET CG CAP 0.100000 12.0110 0 246 B 3 PET C1 CL 0.630000 12.0110 0 247 B 3 PET O11 OBL -0.520000 15.9990 0 248 B 3 PET O12 OSL -0.340000 15.9990 0 249 B 3 PET C3 CTL2 -0.050000 12.0110 0 250 B 3 PET H31 HAL2 0.090000 1.0080 0 251 B 3 PET H32 HAL2 0.090000 1.0080 0 252 B 3 PET CZ CAP 0.100000 12.0110 0 253 B 3 PET C2 CL 0.630000 12.0110 0 254 B 3 PET O21 OBL -0.520000 15.9990 0 255 B 3 PET O22 OSL -0.340000 15.9990 0 256 B 3 PET C4 CTL2 -0.050000 12.0110 0 257 B 3 PET H41 HAL2 0.090000 1.0080 0 258 B 3 PET H42 HAL2 0.090000 1.0080 0 259 B 4 PET CD1 CAP -0.115000 12.0110 0 260 B 4 PET HD1 HP 0.115000 1.0080 0 261 B 4 PET CE1 CAP -0.115000 12.0110 0 262 B 4 PET HE1 HP 0.115000 1.0080 0 263 B 4 PET CD2 CAP -0.115000 12.0110 0 264 B 4 PET HD2 HP 0.115000 1.0080 0 265 B 4 PET CE2 CAP -0.115000 12.0110 0 266 B 4 PET HE2 HP 0.115000 1.0080 0 267 B 4 PET CG CAP 0.100000 12.0110 0 268 B 4 PET C1 CL 0.630000 12.0110 0 269 B 4 PET O11 OBL -0.520000 15.9990 0 270 B 4 PET O12 OSL -0.340000 15.9990 0 271 B 4 PET C3 CTL2 -0.050000 12.0110 0 272 B 4 PET H31 HAL2 0.090000 1.0080 0 273 B 4 PET H32 HAL2 0.090000 1.0080 0 274 B 4 PET CZ CAP 0.100000 12.0110 0 275 B 4 PET C2 CL 0.630000 12.0110 0 276 B 4 PET O21 OBL -0.520000 15.9990 0 277 B 4 PET O22 OSL -0.340000 15.9990 0 278 B 4 PET C4 CTL2 -0.050000 12.0110 0 279 B 4 PET H41 HAL2 0.090000 1.0080 0 280 B 4 PET H42 HAL2 0.090000 1.0080 0 281 B 5 PET CD1 CAP -0.115000 12.0110 0 282 B 5 PET HD1 HP 0.115000 1.0080 0 283 B 5 PET CE1 CAP -0.115000 12.0110 0 284 B 5 PET HE1 HP 0.115000 1.0080 0 285 B 5 PET CD2 CAP -0.115000 12.0110 0 286 B 5 PET HD2 HP 0.115000 1.0080 0 287 B 5 PET CE2 CAP -0.115000 12.0110 0 288 B 5 PET HE2 HP 0.115000 1.0080 0 289 B 5 PET CG CAP 0.100000 12.0110 0 290 B 5 PET C1 CL 0.630000 12.0110 0 291 B 5 PET O11 OBL -0.520000 15.9990 0 292 B 5 PET O12 OSL -0.340000 15.9990 0 293 B 5 PET C3 CTL2 -0.050000 12.0110 0 294 B 5 PET H31 HAL2 0.090000 1.0080 0 295 B 5 PET H32 HAL2 0.090000 1.0080 0 296 B 5 PET CZ CAP 0.100000 12.0110 0 297 B 5 PET C2 CL 0.630000 12.0110 0 298 B 5 PET O21 OBL -0.520000 15.9990 0 299 B 5 PET O22 OSL -0.340000 15.9990 0 300 B 5 PET C4 CTL2 -0.050000 12.0110 0 301 B 5 PET H41 HAL2 0.090000 1.0080 0 302 B 5 PET H42 HAL2 0.090000 1.0080 0 303 B 6 PET CD1 CAP -0.115000 12.0110 0 304 B 6 PET HD1 HP 0.115000 1.0080 0 305 B 6 PET CE1 CAP -0.115000 12.0110 0 306 B 6 PET HE1 HP 0.115000 1.0080 0 307 B 6 PET CD2 CAP -0.115000 12.0110 0 308 B 6 PET HD2 HP 0.115000 1.0080 0 309 B 6 PET CE2 CAP -0.115000 12.0110 0 310 B 6 PET HE2 HP 0.115000 1.0080 0 311 B 6 PET CG CAP 0.100000 12.0110 0 312 B 6 PET C1 CL 0.630000 12.0110 0 313 B 6 PET O11 OBL -0.520000 15.9990 0 314 B 6 PET O12 OSL -0.340000 15.9990 0 315 B 6 PET C3 CTL2 -0.050000 12.0110 0 316 B 6 PET H31 HAL2 0.090000 1.0080 0 317 B 6 PET H32 HAL2 0.090000 1.0080 0 318 B 6 PET CZ CAP 0.100000 12.0110 0 319 B 6 PET C2 CL 0.630000 12.0110 0 320 B 6 PET O21 OBL -0.520000 15.9990 0 321 B 6 PET O22 OSL -0.340000 15.9990 0 322 B 6 PET C4 CTL2 -0.050000 12.0110 0 323 B 6 PET H41 HAL2 0.090000 1.0080 0 324 B 6 PET H42 HAL2 0.090000 1.0080 0 325 B 7 PET CD1 CAP -0.115000 12.0110 0 326 B 7 PET HD1 HP 0.115000 1.0080 0 327 B 7 PET CE1 CAP -0.115000 12.0110 0 328 B 7 PET HE1 HP 0.115000 1.0080 0 329 B 7 PET CD2 CAP -0.115000 12.0110 0 330 B 7 PET HD2 HP 0.115000 1.0080 0 331 B 7 PET CE2 CAP -0.115000 12.0110 0 332 B 7 PET HE2 HP 0.115000 1.0080 0 333 B 7 PET CG CAP 0.100000 12.0110 0 334 B 7 PET C1 CL 0.630000 12.0110 0 335 B 7 PET O11 OBL -0.520000 15.9990 0 336 B 7 PET O12 OSL -0.340000 15.9990 0 337 B 7 PET C3 CTL2 -0.050000 12.0110 0 338 B 7 PET H31 HAL2 0.090000 1.0080 0 339 B 7 PET H32 HAL2 0.090000 1.0080 0 340 B 7 PET CZ CAP 0.100000 12.0110 0 341 B 7 PET C2 CL 0.630000 12.0110 0 342 B 7 PET O21 OBL -0.520000 15.9990 0 343 B 7 PET O22 OSL -0.340000 15.9990 0 344 B 7 PET C4 CTL2 -0.050000 12.0110 0 345 B 7 PET H41 HAL2 0.090000 1.0080 0 346 B 7 PET H42 HAL2 0.090000 1.0080 0 347 B 8 PET CD1 CAP -0.115000 12.0110 0 348 B 8 PET HD1 HP 0.115000 1.0080 0 349 B 8 PET CE1 CAP -0.115000 12.0110 0 350 B 8 PET HE1 HP 0.115000 1.0080 0 351 B 8 PET CD2 CAP -0.115000 12.0110 0 352 B 8 PET HD2 HP 0.115000 1.0080 0 353 B 8 PET CE2 CAP -0.115000 12.0110 0 354 B 8 PET HE2 HP 0.115000 1.0080 0 355 B 8 PET CG CAP 0.100000 12.0110 0 356 B 8 PET C1 CL 0.630000 12.0110 0 357 B 8 PET O11 OBL -0.520000 15.9990 0 358 B 8 PET O12 OSL -0.340000 15.9990 0 359 B 8 PET C3 CTL2 -0.050000 12.0110 0 360 B 8 PET H31 HAL2 0.090000 1.0080 0 361 B 8 PET H32 HAL2 0.090000 1.0080 0 362 B 8 PET CZ CAP 0.100000 12.0110 0 363 B 8 PET C2 CL 0.630000 12.0110 0 364 B 8 PET O21 OBL -0.520000 15.9990 0 365 B 8 PET O22 OSL -0.340000 15.9990 0 366 B 8 PET C4 CTL2 -0.050000 12.0110 0 367 B 8 PET H41 HAL2 0.090000 1.0080 0 368 B 8 PET H42 HAL2 0.090000 1.0080 0 369 B 9 PET C1 CD 0.750000 12.0110 0 370 B 9 PET O11 OB -0.550000 15.9990 0 371 B 9 PET O12 OH1 -0.610000 15.9990 0 372 B 9 PET CG CAP -0.030000 12.0110 0 373 B 9 PET H12 H 0.440000 1.0080 0 374 B 9 PET CD1 CAP -0.115000 12.0110 0 375 B 9 PET HD1 HP 0.115000 1.0080 0 376 B 9 PET CE1 CAP -0.115000 12.0110 0 377 B 9 PET HE1 HP 0.115000 1.0080 0 378 B 9 PET CD2 CAP -0.115000 12.0110 0 379 B 9 PET HD2 HP 0.115000 1.0080 0 380 B 9 PET CE2 CAP -0.115000 12.0110 0 381 B 9 PET HE2 HP 0.115000 1.0080 0 382 B 9 PET CZ CAP 0.100000 12.0110 0 383 B 9 PET C2 CL 0.630000 12.0110 0 384 B 9 PET O21 OBL -0.520000 15.9990 0 385 B 9 PET O22 OSL -0.340000 15.9990 0 386 B 9 PET C4 CTL2 -0.050000 12.0110 0 387 B 9 PET H41 HAL2 0.090000 1.0080 0 388 B 9 PET H42 HAL2 0.090000 1.0080 0 389 C 1 PET C2 CD 0.750000 12.0110 0 390 C 1 PET O21 OB -0.550000 15.9990 0 391 C 1 PET O22 OH1 -0.610000 15.9990 0 392 C 1 PET CZ CAP -0.030000 12.0110 0 393 C 1 PET H22 H 0.440000 1.0080 0 394 C 1 PET CD1 CAP -0.115000 12.0110 0 395 C 1 PET HD1 HP 0.115000 1.0080 0 396 C 1 PET CE1 CAP -0.115000 12.0110 0 397 C 1 PET HE1 HP 0.115000 1.0080 0 398 C 1 PET CD2 CAP -0.115000 12.0110 0 399 C 1 PET HD2 HP 0.115000 1.0080 0 400 C 1 PET CE2 CAP -0.115000 12.0110 0 401 C 1 PET HE2 HP 0.115000 1.0080 0 402 C 1 PET CG CAP 0.100000 12.0110 0 403 C 1 PET C1 CL 0.630000 12.0110 0 404 C 1 PET O11 OBL -0.520000 15.9990 0 405 C 1 PET O12 OSL -0.340000 15.9990 0 406 C 1 PET C3 CTL2 -0.050000 12.0110 0 407 C 1 PET H31 HAL2 0.090000 1.0080 0 408 C 1 PET H32 HAL2 0.090000 1.0080 0 409 C 2 PET CD1 CAP -0.115000 12.0110 0 410 C 2 PET HD1 HP 0.115000 1.0080 0 411 C 2 PET CE1 CAP -0.115000 12.0110 0 412 C 2 PET HE1 HP 0.115000 1.0080 0 413 C 2 PET CD2 CAP -0.115000 12.0110 0 414 C 2 PET HD2 HP 0.115000 1.0080 0 415 C 2 PET CE2 CAP -0.115000 12.0110 0 416 C 2 PET HE2 HP 0.115000 1.0080 0 417 C 2 PET CG CAP 0.100000 12.0110 0 418 C 2 PET C1 CL 0.630000 12.0110 0 419 C 2 PET O11 OBL -0.520000 15.9990 0 420 C 2 PET O12 OSL -0.340000 15.9990 0 421 C 2 PET C3 CTL2 -0.050000 12.0110 0 422 C 2 PET H31 HAL2 0.090000 1.0080 0 423 C 2 PET H32 HAL2 0.090000 1.0080 0 424 C 2 PET CZ CAP 0.100000 12.0110 0 425 C 2 PET C2 CL 0.630000 12.0110 0 426 C 2 PET O21 OBL -0.520000 15.9990 0 427 C 2 PET O22 OSL -0.340000 15.9990 0 428 C 2 PET C4 CTL2 -0.050000 12.0110 0 429 C 2 PET H41 HAL2 0.090000 1.0080 0 430 C 2 PET H42 HAL2 0.090000 1.0080 0 431 C 3 PET CD1 CAP -0.115000 12.0110 0 432 C 3 PET HD1 HP 0.115000 1.0080 0 433 C 3 PET CE1 CAP -0.115000 12.0110 0 434 C 3 PET HE1 HP 0.115000 1.0080 0 435 C 3 PET CD2 CAP -0.115000 12.0110 0 436 C 3 PET HD2 HP 0.115000 1.0080 0 437 C 3 PET CE2 CAP -0.115000 12.0110 0 438 C 3 PET HE2 HP 0.115000 1.0080 0 439 C 3 PET CG CAP 0.100000 12.0110 0 440 C 3 PET C1 CL 0.630000 12.0110 0 441 C 3 PET O11 OBL -0.520000 15.9990 0 442 C 3 PET O12 OSL -0.340000 15.9990 0 443 C 3 PET C3 CTL2 -0.050000 12.0110 0 444 C 3 PET H31 HAL2 0.090000 1.0080 0 445 C 3 PET H32 HAL2 0.090000 1.0080 0 446 C 3 PET CZ CAP 0.100000 12.0110 0 447 C 3 PET C2 CL 0.630000 12.0110 0 448 C 3 PET O21 OBL -0.520000 15.9990 0 449 C 3 PET O22 OSL -0.340000 15.9990 0 450 C 3 PET C4 CTL2 -0.050000 12.0110 0 451 C 3 PET H41 HAL2 0.090000 1.0080 0 452 C 3 PET H42 HAL2 0.090000 1.0080 0 453 C 4 PET CD1 CAP -0.115000 12.0110 0 454 C 4 PET HD1 HP 0.115000 1.0080 0 455 C 4 PET CE1 CAP -0.115000 12.0110 0 456 C 4 PET HE1 HP 0.115000 1.0080 0 457 C 4 PET CD2 CAP -0.115000 12.0110 0 458 C 4 PET HD2 HP 0.115000 1.0080 0 459 C 4 PET CE2 CAP -0.115000 12.0110 0 460 C 4 PET HE2 HP 0.115000 1.0080 0 461 C 4 PET CG CAP 0.100000 12.0110 0 462 C 4 PET C1 CL 0.630000 12.0110 0 463 C 4 PET O11 OBL -0.520000 15.9990 0 464 C 4 PET O12 OSL -0.340000 15.9990 0 465 C 4 PET C3 CTL2 -0.050000 12.0110 0 466 C 4 PET H31 HAL2 0.090000 1.0080 0 467 C 4 PET H32 HAL2 0.090000 1.0080 0 468 C 4 PET CZ CAP 0.100000 12.0110 0 469 C 4 PET C2 CL 0.630000 12.0110 0 470 C 4 PET O21 OBL -0.520000 15.9990 0 471 C 4 PET O22 OSL -0.340000 15.9990 0 472 C 4 PET C4 CTL2 -0.050000 12.0110 0 473 C 4 PET H41 HAL2 0.090000 1.0080 0 474 C 4 PET H42 HAL2 0.090000 1.0080 0 475 C 5 PET CD1 CAP -0.115000 12.0110 0 476 C 5 PET HD1 HP 0.115000 1.0080 0 477 C 5 PET CE1 CAP -0.115000 12.0110 0 478 C 5 PET HE1 HP 0.115000 1.0080 0 479 C 5 PET CD2 CAP -0.115000 12.0110 0 480 C 5 PET HD2 HP 0.115000 1.0080 0 481 C 5 PET CE2 CAP -0.115000 12.0110 0 482 C 5 PET HE2 HP 0.115000 1.0080 0 483 C 5 PET CG CAP 0.100000 12.0110 0 484 C 5 PET C1 CL 0.630000 12.0110 0 485 C 5 PET O11 OBL -0.520000 15.9990 0 486 C 5 PET O12 OSL -0.340000 15.9990 0 487 C 5 PET C3 CTL2 -0.050000 12.0110 0 488 C 5 PET H31 HAL2 0.090000 1.0080 0 489 C 5 PET H32 HAL2 0.090000 1.0080 0 490 C 5 PET CZ CAP 0.100000 12.0110 0 491 C 5 PET C2 CL 0.630000 12.0110 0 492 C 5 PET O21 OBL -0.520000 15.9990 0 493 C 5 PET O22 OSL -0.340000 15.9990 0 494 C 5 PET C4 CTL2 -0.050000 12.0110 0 495 C 5 PET H41 HAL2 0.090000 1.0080 0 496 C 5 PET H42 HAL2 0.090000 1.0080 0 497 C 6 PET CD1 CAP -0.115000 12.0110 0 498 C 6 PET HD1 HP 0.115000 1.0080 0 499 C 6 PET CE1 CAP -0.115000 12.0110 0 500 C 6 PET HE1 HP 0.115000 1.0080 0 501 C 6 PET CD2 CAP -0.115000 12.0110 0 502 C 6 PET HD2 HP 0.115000 1.0080 0 503 C 6 PET CE2 CAP -0.115000 12.0110 0 504 C 6 PET HE2 HP 0.115000 1.0080 0 505 C 6 PET CG CAP 0.100000 12.0110 0 506 C 6 PET C1 CL 0.630000 12.0110 0 507 C 6 PET O11 OBL -0.520000 15.9990 0 508 C 6 PET O12 OSL -0.340000 15.9990 0 509 C 6 PET C3 CTL2 -0.050000 12.0110 0 510 C 6 PET H31 HAL2 0.090000 1.0080 0 511 C 6 PET H32 HAL2 0.090000 1.0080 0 512 C 6 PET CZ CAP 0.100000 12.0110 0 513 C 6 PET C2 CL 0.630000 12.0110 0 514 C 6 PET O21 OBL -0.520000 15.9990 0 515 C 6 PET O22 OSL -0.340000 15.9990 0 516 C 6 PET C4 CTL2 -0.050000 12.0110 0 517 C 6 PET H41 HAL2 0.090000 1.0080 0 518 C 6 PET H42 HAL2 0.090000 1.0080 0 519 C 7 PET CD1 CAP -0.115000 12.0110 0 520 C 7 PET HD1 HP 0.115000 1.0080 0 521 C 7 PET CE1 CAP -0.115000 12.0110 0 522 C 7 PET HE1 HP 0.115000 1.0080 0 523 C 7 PET CD2 CAP -0.115000 12.0110 0 524 C 7 PET HD2 HP 0.115000 1.0080 0 525 C 7 PET CE2 CAP -0.115000 12.0110 0 526 C 7 PET HE2 HP 0.115000 1.0080 0 527 C 7 PET CG CAP 0.100000 12.0110 0 528 C 7 PET C1 CL 0.630000 12.0110 0 529 C 7 PET O11 OBL -0.520000 15.9990 0 530 C 7 PET O12 OSL -0.340000 15.9990 0 531 C 7 PET C3 CTL2 -0.050000 12.0110 0 532 C 7 PET H31 HAL2 0.090000 1.0080 0 533 C 7 PET H32 HAL2 0.090000 1.0080 0 534 C 7 PET CZ CAP 0.100000 12.0110 0 535 C 7 PET C2 CL 0.630000 12.0110 0 536 C 7 PET O21 OBL -0.520000 15.9990 0 537 C 7 PET O22 OSL -0.340000 15.9990 0 538 C 7 PET C4 CTL2 -0.050000 12.0110 0 539 C 7 PET H41 HAL2 0.090000 1.0080 0 540 C 7 PET H42 HAL2 0.090000 1.0080 0 541 C 8 PET CD1 CAP -0.115000 12.0110 0 542 C 8 PET HD1 HP 0.115000 1.0080 0 543 C 8 PET CE1 CAP -0.115000 12.0110 0 544 C 8 PET HE1 HP 0.115000 1.0080 0 545 C 8 PET CD2 CAP -0.115000 12.0110 0 546 C 8 PET HD2 HP 0.115000 1.0080 0 547 C 8 PET CE2 CAP -0.115000 12.0110 0 548 C 8 PET HE2 HP 0.115000 1.0080 0 549 C 8 PET CG CAP 0.100000 12.0110 0 550 C 8 PET C1 CL 0.630000 12.0110 0 551 C 8 PET O11 OBL -0.520000 15.9990 0 552 C 8 PET O12 OSL -0.340000 15.9990 0 553 C 8 PET C3 CTL2 -0.050000 12.0110 0 554 C 8 PET H31 HAL2 0.090000 1.0080 0 555 C 8 PET H32 HAL2 0.090000 1.0080 0 556 C 8 PET CZ CAP 0.100000 12.0110 0 557 C 8 PET C2 CL 0.630000 12.0110 0 558 C 8 PET O21 OBL -0.520000 15.9990 0 559 C 8 PET O22 OSL -0.340000 15.9990 0 560 C 8 PET C4 CTL2 -0.050000 12.0110 0 561 C 8 PET H41 HAL2 0.090000 1.0080 0 562 C 8 PET H42 HAL2 0.090000 1.0080 0 563 C 9 PET C1 CD 0.750000 12.0110 0 564 C 9 PET O11 OB -0.550000 15.9990 0 565 C 9 PET O12 OH1 -0.610000 15.9990 0 566 C 9 PET CG CAP -0.030000 12.0110 0 567 C 9 PET H12 H 0.440000 1.0080 0 568 C 9 PET CD1 CAP -0.115000 12.0110 0 569 C 9 PET HD1 HP 0.115000 1.0080 0 570 C 9 PET CE1 CAP -0.115000 12.0110 0 571 C 9 PET HE1 HP 0.115000 1.0080 0 572 C 9 PET CD2 CAP -0.115000 12.0110 0 573 C 9 PET HD2 HP 0.115000 1.0080 0 574 C 9 PET CE2 CAP -0.115000 12.0110 0 575 C 9 PET HE2 HP 0.115000 1.0080 0 576 C 9 PET CZ CAP 0.100000 12.0110 0 577 C 9 PET C2 CL 0.630000 12.0110 0 578 C 9 PET O21 OBL -0.520000 15.9990 0 579 C 9 PET O22 OSL -0.340000 15.9990 0 580 C 9 PET C4 CTL2 -0.050000 12.0110 0 581 C 9 PET H41 HAL2 0.090000 1.0080 0 582 C 9 PET H42 HAL2 0.090000 1.0080 0 583 D 1 PET C2 CD 0.750000 12.0110 0 584 D 1 PET O21 OB -0.550000 15.9990 0 585 D 1 PET O22 OH1 -0.610000 15.9990 0 586 D 1 PET CZ CAP -0.030000 12.0110 0 587 D 1 PET H22 H 0.440000 1.0080 0 588 D 1 PET CD1 CAP -0.115000 12.0110 0 589 D 1 PET HD1 HP 0.115000 1.0080 0 590 D 1 PET CE1 CAP -0.115000 12.0110 0 591 D 1 PET HE1 HP 0.115000 1.0080 0 592 D 1 PET CD2 CAP -0.115000 12.0110 0 593 D 1 PET HD2 HP 0.115000 1.0080 0 594 D 1 PET CE2 CAP -0.115000 12.0110 0 595 D 1 PET HE2 HP 0.115000 1.0080 0 596 D 1 PET CG CAP 0.100000 12.0110 0 597 D 1 PET C1 CL 0.630000 12.0110 0 598 D 1 PET O11 OBL -0.520000 15.9990 0 599 D 1 PET O12 OSL -0.340000 15.9990 0 600 D 1 PET C3 CTL2 -0.050000 12.0110 0 601 D 1 PET H31 HAL2 0.090000 1.0080 0 602 D 1 PET H32 HAL2 0.090000 1.0080 0 603 D 2 PET CD1 CAP -0.115000 12.0110 0 604 D 2 PET HD1 HP 0.115000 1.0080 0 605 D 2 PET CE1 CAP -0.115000 12.0110 0 606 D 2 PET HE1 HP 0.115000 1.0080 0 607 D 2 PET CD2 CAP -0.115000 12.0110 0 608 D 2 PET HD2 HP 0.115000 1.0080 0 609 D 2 PET CE2 CAP -0.115000 12.0110 0 610 D 2 PET HE2 HP 0.115000 1.0080 0 611 D 2 PET CG CAP 0.100000 12.0110 0 612 D 2 PET C1 CL 0.630000 12.0110 0 613 D 2 PET O11 OBL -0.520000 15.9990 0 614 D 2 PET O12 OSL -0.340000 15.9990 0 615 D 2 PET C3 CTL2 -0.050000 12.0110 0 616 D 2 PET H31 HAL2 0.090000 1.0080 0 617 D 2 PET H32 HAL2 0.090000 1.0080 0 618 D 2 PET CZ CAP 0.100000 12.0110 0 619 D 2 PET C2 CL 0.630000 12.0110 0 620 D 2 PET O21 OBL -0.520000 15.9990 0 621 D 2 PET O22 OSL -0.340000 15.9990 0 622 D 2 PET C4 CTL2 -0.050000 12.0110 0 623 D 2 PET H41 HAL2 0.090000 1.0080 0 624 D 2 PET H42 HAL2 0.090000 1.0080 0 625 D 3 PET CD1 CAP -0.115000 12.0110 0 626 D 3 PET HD1 HP 0.115000 1.0080 0 627 D 3 PET CE1 CAP -0.115000 12.0110 0 628 D 3 PET HE1 HP 0.115000 1.0080 0 629 D 3 PET CD2 CAP -0.115000 12.0110 0 630 D 3 PET HD2 HP 0.115000 1.0080 0 631 D 3 PET CE2 CAP -0.115000 12.0110 0 632 D 3 PET HE2 HP 0.115000 1.0080 0 633 D 3 PET CG CAP 0.100000 12.0110 0 634 D 3 PET C1 CL 0.630000 12.0110 0 635 D 3 PET O11 OBL -0.520000 15.9990 0 636 D 3 PET O12 OSL -0.340000 15.9990 0 637 D 3 PET C3 CTL2 -0.050000 12.0110 0 638 D 3 PET H31 HAL2 0.090000 1.0080 0 639 D 3 PET H32 HAL2 0.090000 1.0080 0 640 D 3 PET CZ CAP 0.100000 12.0110 0 641 D 3 PET C2 CL 0.630000 12.0110 0 642 D 3 PET O21 OBL -0.520000 15.9990 0 643 D 3 PET O22 OSL -0.340000 15.9990 0 644 D 3 PET C4 CTL2 -0.050000 12.0110 0 645 D 3 PET H41 HAL2 0.090000 1.0080 0 646 D 3 PET H42 HAL2 0.090000 1.0080 0 647 D 4 PET CD1 CAP -0.115000 12.0110 0 648 D 4 PET HD1 HP 0.115000 1.0080 0 649 D 4 PET CE1 CAP -0.115000 12.0110 0 650 D 4 PET HE1 HP 0.115000 1.0080 0 651 D 4 PET CD2 CAP -0.115000 12.0110 0 652 D 4 PET HD2 HP 0.115000 1.0080 0 653 D 4 PET CE2 CAP -0.115000 12.0110 0 654 D 4 PET HE2 HP 0.115000 1.0080 0 655 D 4 PET CG CAP 0.100000 12.0110 0 656 D 4 PET C1 CL 0.630000 12.0110 0 657 D 4 PET O11 OBL -0.520000 15.9990 0 658 D 4 PET O12 OSL -0.340000 15.9990 0 659 D 4 PET C3 CTL2 -0.050000 12.0110 0 660 D 4 PET H31 HAL2 0.090000 1.0080 0 661 D 4 PET H32 HAL2 0.090000 1.0080 0 662 D 4 PET CZ CAP 0.100000 12.0110 0 663 D 4 PET C2 CL 0.630000 12.0110 0 664 D 4 PET O21 OBL -0.520000 15.9990 0 665 D 4 PET O22 OSL -0.340000 15.9990 0 666 D 4 PET C4 CTL2 -0.050000 12.0110 0 667 D 4 PET H41 HAL2 0.090000 1.0080 0 668 D 4 PET H42 HAL2 0.090000 1.0080 0 669 D 5 PET CD1 CAP -0.115000 12.0110 0 670 D 5 PET HD1 HP 0.115000 1.0080 0 671 D 5 PET CE1 CAP -0.115000 12.0110 0 672 D 5 PET HE1 HP 0.115000 1.0080 0 673 D 5 PET CD2 CAP -0.115000 12.0110 0 674 D 5 PET HD2 HP 0.115000 1.0080 0 675 D 5 PET CE2 CAP -0.115000 12.0110 0 676 D 5 PET HE2 HP 0.115000 1.0080 0 677 D 5 PET CG CAP 0.100000 12.0110 0 678 D 5 PET C1 CL 0.630000 12.0110 0 679 D 5 PET O11 OBL -0.520000 15.9990 0 680 D 5 PET O12 OSL -0.340000 15.9990 0 681 D 5 PET C3 CTL2 -0.050000 12.0110 0 682 D 5 PET H31 HAL2 0.090000 1.0080 0 683 D 5 PET H32 HAL2 0.090000 1.0080 0 684 D 5 PET CZ CAP 0.100000 12.0110 0 685 D 5 PET C2 CL 0.630000 12.0110 0 686 D 5 PET O21 OBL -0.520000 15.9990 0 687 D 5 PET O22 OSL -0.340000 15.9990 0 688 D 5 PET C4 CTL2 -0.050000 12.0110 0 689 D 5 PET H41 HAL2 0.090000 1.0080 0 690 D 5 PET H42 HAL2 0.090000 1.0080 0 691 D 6 PET CD1 CAP -0.115000 12.0110 0 692 D 6 PET HD1 HP 0.115000 1.0080 0 693 D 6 PET CE1 CAP -0.115000 12.0110 0 694 D 6 PET HE1 HP 0.115000 1.0080 0 695 D 6 PET CD2 CAP -0.115000 12.0110 0 696 D 6 PET HD2 HP 0.115000 1.0080 0 697 D 6 PET CE2 CAP -0.115000 12.0110 0 698 D 6 PET HE2 HP 0.115000 1.0080 0 699 D 6 PET CG CAP 0.100000 12.0110 0 700 D 6 PET C1 CL 0.630000 12.0110 0 701 D 6 PET O11 OBL -0.520000 15.9990 0 702 D 6 PET O12 OSL -0.340000 15.9990 0 703 D 6 PET C3 CTL2 -0.050000 12.0110 0 704 D 6 PET H31 HAL2 0.090000 1.0080 0 705 D 6 PET H32 HAL2 0.090000 1.0080 0 706 D 6 PET CZ CAP 0.100000 12.0110 0 707 D 6 PET C2 CL 0.630000 12.0110 0 708 D 6 PET O21 OBL -0.520000 15.9990 0 709 D 6 PET O22 OSL -0.340000 15.9990 0 710 D 6 PET C4 CTL2 -0.050000 12.0110 0 711 D 6 PET H41 HAL2 0.090000 1.0080 0 712 D 6 PET H42 HAL2 0.090000 1.0080 0 713 D 7 PET CD1 CAP -0.115000 12.0110 0 714 D 7 PET HD1 HP 0.115000 1.0080 0 715 D 7 PET CE1 CAP -0.115000 12.0110 0 716 D 7 PET HE1 HP 0.115000 1.0080 0 717 D 7 PET CD2 CAP -0.115000 12.0110 0 718 D 7 PET HD2 HP 0.115000 1.0080 0 719 D 7 PET CE2 CAP -0.115000 12.0110 0 720 D 7 PET HE2 HP 0.115000 1.0080 0 721 D 7 PET CG CAP 0.100000 12.0110 0 722 D 7 PET C1 CL 0.630000 12.0110 0 723 D 7 PET O11 OBL -0.520000 15.9990 0 724 D 7 PET O12 OSL -0.340000 15.9990 0 725 D 7 PET C3 CTL2 -0.050000 12.0110 0 726 D 7 PET H31 HAL2 0.090000 1.0080 0 727 D 7 PET H32 HAL2 0.090000 1.0080 0 728 D 7 PET CZ CAP 0.100000 12.0110 0 729 D 7 PET C2 CL 0.630000 12.0110 0 730 D 7 PET O21 OBL -0.520000 15.9990 0 731 D 7 PET O22 OSL -0.340000 15.9990 0 732 D 7 PET C4 CTL2 -0.050000 12.0110 0 733 D 7 PET H41 HAL2 0.090000 1.0080 0 734 D 7 PET H42 HAL2 0.090000 1.0080 0 735 D 8 PET CD1 CAP -0.115000 12.0110 0 736 D 8 PET HD1 HP 0.115000 1.0080 0 737 D 8 PET CE1 CAP -0.115000 12.0110 0 738 D 8 PET HE1 HP 0.115000 1.0080 0 739 D 8 PET CD2 CAP -0.115000 12.0110 0 740 D 8 PET HD2 HP 0.115000 1.0080 0 741 D 8 PET CE2 CAP -0.115000 12.0110 0 742 D 8 PET HE2 HP 0.115000 1.0080 0 743 D 8 PET CG CAP 0.100000 12.0110 0 744 D 8 PET C1 CL 0.630000 12.0110 0 745 D 8 PET O11 OBL -0.520000 15.9990 0 746 D 8 PET O12 OSL -0.340000 15.9990 0 747 D 8 PET C3 CTL2 -0.050000 12.0110 0 748 D 8 PET H31 HAL2 0.090000 1.0080 0 749 D 8 PET H32 HAL2 0.090000 1.0080 0 750 D 8 PET CZ CAP 0.100000 12.0110 0 751 D 8 PET C2 CL 0.630000 12.0110 0 752 D 8 PET O21 OBL -0.520000 15.9990 0 753 D 8 PET O22 OSL -0.340000 15.9990 0 754 D 8 PET C4 CTL2 -0.050000 12.0110 0 755 D 8 PET H41 HAL2 0.090000 1.0080 0 756 D 8 PET H42 HAL2 0.090000 1.0080 0 757 D 9 PET C1 CD 0.750000 12.0110 0 758 D 9 PET O11 OB -0.550000 15.9990 0 759 D 9 PET O12 OH1 -0.610000 15.9990 0 760 D 9 PET CG CAP -0.030000 12.0110 0 761 D 9 PET H12 H 0.440000 1.0080 0 762 D 9 PET CD1 CAP -0.115000 12.0110 0 763 D 9 PET HD1 HP 0.115000 1.0080 0 764 D 9 PET CE1 CAP -0.115000 12.0110 0 765 D 9 PET HE1 HP 0.115000 1.0080 0 766 D 9 PET CD2 CAP -0.115000 12.0110 0 767 D 9 PET HD2 HP 0.115000 1.0080 0 768 D 9 PET CE2 CAP -0.115000 12.0110 0 769 D 9 PET HE2 HP 0.115000 1.0080 0 770 D 9 PET CZ CAP 0.100000 12.0110 0 771 D 9 PET C2 CL 0.630000 12.0110 0 772 D 9 PET O21 OBL -0.520000 15.9990 0 773 D 9 PET O22 OSL -0.340000 15.9990 0 774 D 9 PET C4 CTL2 -0.050000 12.0110 0 775 D 9 PET H41 HAL2 0.090000 1.0080 0 776 D 9 PET H42 HAL2 0.090000 1.0080 0 777 E 1 PET C2 CD 0.750000 12.0110 0 778 E 1 PET O21 OB -0.550000 15.9990 0 779 E 1 PET O22 OH1 -0.610000 15.9990 0 780 E 1 PET CZ CAP -0.030000 12.0110 0 781 E 1 PET H22 H 0.440000 1.0080 0 782 E 1 PET CD1 CAP -0.115000 12.0110 0 783 E 1 PET HD1 HP 0.115000 1.0080 0 784 E 1 PET CE1 CAP -0.115000 12.0110 0 785 E 1 PET HE1 HP 0.115000 1.0080 0 786 E 1 PET CD2 CAP -0.115000 12.0110 0 787 E 1 PET HD2 HP 0.115000 1.0080 0 788 E 1 PET CE2 CAP -0.115000 12.0110 0 789 E 1 PET HE2 HP 0.115000 1.0080 0 790 E 1 PET CG CAP 0.100000 12.0110 0 791 E 1 PET C1 CL 0.630000 12.0110 0 792 E 1 PET O11 OBL -0.520000 15.9990 0 793 E 1 PET O12 OSL -0.340000 15.9990 0 794 E 1 PET C3 CTL2 -0.050000 12.0110 0 795 E 1 PET H31 HAL2 0.090000 1.0080 0 796 E 1 PET H32 HAL2 0.090000 1.0080 0 797 E 2 PET CD1 CAP -0.115000 12.0110 0 798 E 2 PET HD1 HP 0.115000 1.0080 0 799 E 2 PET CE1 CAP -0.115000 12.0110 0 800 E 2 PET HE1 HP 0.115000 1.0080 0 801 E 2 PET CD2 CAP -0.115000 12.0110 0 802 E 2 PET HD2 HP 0.115000 1.0080 0 803 E 2 PET CE2 CAP -0.115000 12.0110 0 804 E 2 PET HE2 HP 0.115000 1.0080 0 805 E 2 PET CG CAP 0.100000 12.0110 0 806 E 2 PET C1 CL 0.630000 12.0110 0 807 E 2 PET O11 OBL -0.520000 15.9990 0 808 E 2 PET O12 OSL -0.340000 15.9990 0 809 E 2 PET C3 CTL2 -0.050000 12.0110 0 810 E 2 PET H31 HAL2 0.090000 1.0080 0 811 E 2 PET H32 HAL2 0.090000 1.0080 0 812 E 2 PET CZ CAP 0.100000 12.0110 0 813 E 2 PET C2 CL 0.630000 12.0110 0 814 E 2 PET O21 OBL -0.520000 15.9990 0 815 E 2 PET O22 OSL -0.340000 15.9990 0 816 E 2 PET C4 CTL2 -0.050000 12.0110 0 817 E 2 PET H41 HAL2 0.090000 1.0080 0 818 E 2 PET H42 HAL2 0.090000 1.0080 0 819 E 3 PET CD1 CAP -0.115000 12.0110 0 820 E 3 PET HD1 HP 0.115000 1.0080 0 821 E 3 PET CE1 CAP -0.115000 12.0110 0 822 E 3 PET HE1 HP 0.115000 1.0080 0 823 E 3 PET CD2 CAP -0.115000 12.0110 0 824 E 3 PET HD2 HP 0.115000 1.0080 0 825 E 3 PET CE2 CAP -0.115000 12.0110 0 826 E 3 PET HE2 HP 0.115000 1.0080 0 827 E 3 PET CG CAP 0.100000 12.0110 0 828 E 3 PET C1 CL 0.630000 12.0110 0 829 E 3 PET O11 OBL -0.520000 15.9990 0 830 E 3 PET O12 OSL -0.340000 15.9990 0 831 E 3 PET C3 CTL2 -0.050000 12.0110 0 832 E 3 PET H31 HAL2 0.090000 1.0080 0 833 E 3 PET H32 HAL2 0.090000 1.0080 0 834 E 3 PET CZ CAP 0.100000 12.0110 0 835 E 3 PET C2 CL 0.630000 12.0110 0 836 E 3 PET O21 OBL -0.520000 15.9990 0 837 E 3 PET O22 OSL -0.340000 15.9990 0 838 E 3 PET C4 CTL2 -0.050000 12.0110 0 839 E 3 PET H41 HAL2 0.090000 1.0080 0 840 E 3 PET H42 HAL2 0.090000 1.0080 0 841 E 4 PET CD1 CAP -0.115000 12.0110 0 842 E 4 PET HD1 HP 0.115000 1.0080 0 843 E 4 PET CE1 CAP -0.115000 12.0110 0 844 E 4 PET HE1 HP 0.115000 1.0080 0 845 E 4 PET CD2 CAP -0.115000 12.0110 0 846 E 4 PET HD2 HP 0.115000 1.0080 0 847 E 4 PET CE2 CAP -0.115000 12.0110 0 848 E 4 PET HE2 HP 0.115000 1.0080 0 849 E 4 PET CG CAP 0.100000 12.0110 0 850 E 4 PET C1 CL 0.630000 12.0110 0 851 E 4 PET O11 OBL -0.520000 15.9990 0 852 E 4 PET O12 OSL -0.340000 15.9990 0 853 E 4 PET C3 CTL2 -0.050000 12.0110 0 854 E 4 PET H31 HAL2 0.090000 1.0080 0 855 E 4 PET H32 HAL2 0.090000 1.0080 0 856 E 4 PET CZ CAP 0.100000 12.0110 0 857 E 4 PET C2 CL 0.630000 12.0110 0 858 E 4 PET O21 OBL -0.520000 15.9990 0 859 E 4 PET O22 OSL -0.340000 15.9990 0 860 E 4 PET C4 CTL2 -0.050000 12.0110 0 861 E 4 PET H41 HAL2 0.090000 1.0080 0 862 E 4 PET H42 HAL2 0.090000 1.0080 0 863 E 5 PET CD1 CAP -0.115000 12.0110 0 864 E 5 PET HD1 HP 0.115000 1.0080 0 865 E 5 PET CE1 CAP -0.115000 12.0110 0 866 E 5 PET HE1 HP 0.115000 1.0080 0 867 E 5 PET CD2 CAP -0.115000 12.0110 0 868 E 5 PET HD2 HP 0.115000 1.0080 0 869 E 5 PET CE2 CAP -0.115000 12.0110 0 870 E 5 PET HE2 HP 0.115000 1.0080 0 871 E 5 PET CG CAP 0.100000 12.0110 0 872 E 5 PET C1 CL 0.630000 12.0110 0 873 E 5 PET O11 OBL -0.520000 15.9990 0 874 E 5 PET O12 OSL -0.340000 15.9990 0 875 E 5 PET C3 CTL2 -0.050000 12.0110 0 876 E 5 PET H31 HAL2 0.090000 1.0080 0 877 E 5 PET H32 HAL2 0.090000 1.0080 0 878 E 5 PET CZ CAP 0.100000 12.0110 0 879 E 5 PET C2 CL 0.630000 12.0110 0 880 E 5 PET O21 OBL -0.520000 15.9990 0 881 E 5 PET O22 OSL -0.340000 15.9990 0 882 E 5 PET C4 CTL2 -0.050000 12.0110 0 883 E 5 PET H41 HAL2 0.090000 1.0080 0 884 E 5 PET H42 HAL2 0.090000 1.0080 0 885 E 6 PET CD1 CAP -0.115000 12.0110 0 886 E 6 PET HD1 HP 0.115000 1.0080 0 887 E 6 PET CE1 CAP -0.115000 12.0110 0 888 E 6 PET HE1 HP 0.115000 1.0080 0 889 E 6 PET CD2 CAP -0.115000 12.0110 0 890 E 6 PET HD2 HP 0.115000 1.0080 0 891 E 6 PET CE2 CAP -0.115000 12.0110 0 892 E 6 PET HE2 HP 0.115000 1.0080 0 893 E 6 PET CG CAP 0.100000 12.0110 0 894 E 6 PET C1 CL 0.630000 12.0110 0 895 E 6 PET O11 OBL -0.520000 15.9990 0 896 E 6 PET O12 OSL -0.340000 15.9990 0 897 E 6 PET C3 CTL2 -0.050000 12.0110 0 898 E 6 PET H31 HAL2 0.090000 1.0080 0 899 E 6 PET H32 HAL2 0.090000 1.0080 0 900 E 6 PET CZ CAP 0.100000 12.0110 0 901 E 6 PET C2 CL 0.630000 12.0110 0 902 E 6 PET O21 OBL -0.520000 15.9990 0 903 E 6 PET O22 OSL -0.340000 15.9990 0 904 E 6 PET C4 CTL2 -0.050000 12.0110 0 905 E 6 PET H41 HAL2 0.090000 1.0080 0 906 E 6 PET H42 HAL2 0.090000 1.0080 0 907 E 7 PET CD1 CAP -0.115000 12.0110 0 908 E 7 PET HD1 HP 0.115000 1.0080 0 909 E 7 PET CE1 CAP -0.115000 12.0110 0 910 E 7 PET HE1 HP 0.115000 1.0080 0 911 E 7 PET CD2 CAP -0.115000 12.0110 0 912 E 7 PET HD2 HP 0.115000 1.0080 0 913 E 7 PET CE2 CAP -0.115000 12.0110 0 914 E 7 PET HE2 HP 0.115000 1.0080 0 915 E 7 PET CG CAP 0.100000 12.0110 0 916 E 7 PET C1 CL 0.630000 12.0110 0 917 E 7 PET O11 OBL -0.520000 15.9990 0 918 E 7 PET O12 OSL -0.340000 15.9990 0 919 E 7 PET C3 CTL2 -0.050000 12.0110 0 920 E 7 PET H31 HAL2 0.090000 1.0080 0 921 E 7 PET H32 HAL2 0.090000 1.0080 0 922 E 7 PET CZ CAP 0.100000 12.0110 0 923 E 7 PET C2 CL 0.630000 12.0110 0 924 E 7 PET O21 OBL -0.520000 15.9990 0 925 E 7 PET O22 OSL -0.340000 15.9990 0 926 E 7 PET C4 CTL2 -0.050000 12.0110 0 927 E 7 PET H41 HAL2 0.090000 1.0080 0 928 E 7 PET H42 HAL2 0.090000 1.0080 0 929 E 8 PET CD1 CAP -0.115000 12.0110 0 930 E 8 PET HD1 HP 0.115000 1.0080 0 931 E 8 PET CE1 CAP -0.115000 12.0110 0 932 E 8 PET HE1 HP 0.115000 1.0080 0 933 E 8 PET CD2 CAP -0.115000 12.0110 0 934 E 8 PET HD2 HP 0.115000 1.0080 0 935 E 8 PET CE2 CAP -0.115000 12.0110 0 936 E 8 PET HE2 HP 0.115000 1.0080 0 937 E 8 PET CG CAP 0.100000 12.0110 0 938 E 8 PET C1 CL 0.630000 12.0110 0 939 E 8 PET O11 OBL -0.520000 15.9990 0 940 E 8 PET O12 OSL -0.340000 15.9990 0 941 E 8 PET C3 CTL2 -0.050000 12.0110 0 942 E 8 PET H31 HAL2 0.090000 1.0080 0 943 E 8 PET H32 HAL2 0.090000 1.0080 0 944 E 8 PET CZ CAP 0.100000 12.0110 0 945 E 8 PET C2 CL 0.630000 12.0110 0 946 E 8 PET O21 OBL -0.520000 15.9990 0 947 E 8 PET O22 OSL -0.340000 15.9990 0 948 E 8 PET C4 CTL2 -0.050000 12.0110 0 949 E 8 PET H41 HAL2 0.090000 1.0080 0 950 E 8 PET H42 HAL2 0.090000 1.0080 0 951 E 9 PET C1 CD 0.750000 12.0110 0 952 E 9 PET O11 OB -0.550000 15.9990 0 953 E 9 PET O12 OH1 -0.610000 15.9990 0 954 E 9 PET CG CAP -0.030000 12.0110 0 955 E 9 PET H12 H 0.440000 1.0080 0 956 E 9 PET CD1 CAP -0.115000 12.0110 0 957 E 9 PET HD1 HP 0.115000 1.0080 0 958 E 9 PET CE1 CAP -0.115000 12.0110 0 959 E 9 PET HE1 HP 0.115000 1.0080 0 960 E 9 PET CD2 CAP -0.115000 12.0110 0 961 E 9 PET HD2 HP 0.115000 1.0080 0 962 E 9 PET CE2 CAP -0.115000 12.0110 0 963 E 9 PET HE2 HP 0.115000 1.0080 0 964 E 9 PET CZ CAP 0.100000 12.0110 0 965 E 9 PET C2 CL 0.630000 12.0110 0 966 E 9 PET O21 OBL -0.520000 15.9990 0 967 E 9 PET O22 OSL -0.340000 15.9990 0 968 E 9 PET C4 CTL2 -0.050000 12.0110 0 969 E 9 PET H41 HAL2 0.090000 1.0080 0 970 E 9 PET H42 HAL2 0.090000 1.0080 0 971 F 1 PET C2 CD 0.750000 12.0110 0 972 F 1 PET O21 OB -0.550000 15.9990 0 973 F 1 PET O22 OH1 -0.610000 15.9990 0 974 F 1 PET CZ CAP -0.030000 12.0110 0 975 F 1 PET H22 H 0.440000 1.0080 0 976 F 1 PET CD1 CAP -0.115000 12.0110 0 977 F 1 PET HD1 HP 0.115000 1.0080 0 978 F 1 PET CE1 CAP -0.115000 12.0110 0 979 F 1 PET HE1 HP 0.115000 1.0080 0 980 F 1 PET CD2 CAP -0.115000 12.0110 0 981 F 1 PET HD2 HP 0.115000 1.0080 0 982 F 1 PET CE2 CAP -0.115000 12.0110 0 983 F 1 PET HE2 HP 0.115000 1.0080 0 984 F 1 PET CG CAP 0.100000 12.0110 0 985 F 1 PET C1 CL 0.630000 12.0110 0 986 F 1 PET O11 OBL -0.520000 15.9990 0 987 F 1 PET O12 OSL -0.340000 15.9990 0 988 F 1 PET C3 CTL2 -0.050000 12.0110 0 989 F 1 PET H31 HAL2 0.090000 1.0080 0 990 F 1 PET H32 HAL2 0.090000 1.0080 0 991 F 2 PET CD1 CAP -0.115000 12.0110 0 992 F 2 PET HD1 HP 0.115000 1.0080 0 993 F 2 PET CE1 CAP -0.115000 12.0110 0 994 F 2 PET HE1 HP 0.115000 1.0080 0 995 F 2 PET CD2 CAP -0.115000 12.0110 0 996 F 2 PET HD2 HP 0.115000 1.0080 0 997 F 2 PET CE2 CAP -0.115000 12.0110 0 998 F 2 PET HE2 HP 0.115000 1.0080 0 999 F 2 PET CG CAP 0.100000 12.0110 0 1000 F 2 PET C1 CL 0.630000 12.0110 0 1001 F 2 PET O11 OBL -0.520000 15.9990 0 1002 F 2 PET O12 OSL -0.340000 15.9990 0 1003 F 2 PET C3 CTL2 -0.050000 12.0110 0 1004 F 2 PET H31 HAL2 0.090000 1.0080 0 1005 F 2 PET H32 HAL2 0.090000 1.0080 0 1006 F 2 PET CZ CAP 0.100000 12.0110 0 1007 F 2 PET C2 CL 0.630000 12.0110 0 1008 F 2 PET O21 OBL -0.520000 15.9990 0 1009 F 2 PET O22 OSL -0.340000 15.9990 0 1010 F 2 PET C4 CTL2 -0.050000 12.0110 0 1011 F 2 PET H41 HAL2 0.090000 1.0080 0 1012 F 2 PET H42 HAL2 0.090000 1.0080 0 1013 F 3 PET CD1 CAP -0.115000 12.0110 0 1014 F 3 PET HD1 HP 0.115000 1.0080 0 1015 F 3 PET CE1 CAP -0.115000 12.0110 0 1016 F 3 PET HE1 HP 0.115000 1.0080 0 1017 F 3 PET CD2 CAP -0.115000 12.0110 0 1018 F 3 PET HD2 HP 0.115000 1.0080 0 1019 F 3 PET CE2 CAP -0.115000 12.0110 0 1020 F 3 PET HE2 HP 0.115000 1.0080 0 1021 F 3 PET CG CAP 0.100000 12.0110 0 1022 F 3 PET C1 CL 0.630000 12.0110 0 1023 F 3 PET O11 OBL -0.520000 15.9990 0 1024 F 3 PET O12 OSL -0.340000 15.9990 0 1025 F 3 PET C3 CTL2 -0.050000 12.0110 0 1026 F 3 PET H31 HAL2 0.090000 1.0080 0 1027 F 3 PET H32 HAL2 0.090000 1.0080 0 1028 F 3 PET CZ CAP 0.100000 12.0110 0 1029 F 3 PET C2 CL 0.630000 12.0110 0 1030 F 3 PET O21 OBL -0.520000 15.9990 0 1031 F 3 PET O22 OSL -0.340000 15.9990 0 1032 F 3 PET C4 CTL2 -0.050000 12.0110 0 1033 F 3 PET H41 HAL2 0.090000 1.0080 0 1034 F 3 PET H42 HAL2 0.090000 1.0080 0 1035 F 4 PET CD1 CAP -0.115000 12.0110 0 1036 F 4 PET HD1 HP 0.115000 1.0080 0 1037 F 4 PET CE1 CAP -0.115000 12.0110 0 1038 F 4 PET HE1 HP 0.115000 1.0080 0 1039 F 4 PET CD2 CAP -0.115000 12.0110 0 1040 F 4 PET HD2 HP 0.115000 1.0080 0 1041 F 4 PET CE2 CAP -0.115000 12.0110 0 1042 F 4 PET HE2 HP 0.115000 1.0080 0 1043 F 4 PET CG CAP 0.100000 12.0110 0 1044 F 4 PET C1 CL 0.630000 12.0110 0 1045 F 4 PET O11 OBL -0.520000 15.9990 0 1046 F 4 PET O12 OSL -0.340000 15.9990 0 1047 F 4 PET C3 CTL2 -0.050000 12.0110 0 1048 F 4 PET H31 HAL2 0.090000 1.0080 0 1049 F 4 PET H32 HAL2 0.090000 1.0080 0 1050 F 4 PET CZ CAP 0.100000 12.0110 0 1051 F 4 PET C2 CL 0.630000 12.0110 0 1052 F 4 PET O21 OBL -0.520000 15.9990 0 1053 F 4 PET O22 OSL -0.340000 15.9990 0 1054 F 4 PET C4 CTL2 -0.050000 12.0110 0 1055 F 4 PET H41 HAL2 0.090000 1.0080 0 1056 F 4 PET H42 HAL2 0.090000 1.0080 0 1057 F 5 PET CD1 CAP -0.115000 12.0110 0 1058 F 5 PET HD1 HP 0.115000 1.0080 0 1059 F 5 PET CE1 CAP -0.115000 12.0110 0 1060 F 5 PET HE1 HP 0.115000 1.0080 0 1061 F 5 PET CD2 CAP -0.115000 12.0110 0 1062 F 5 PET HD2 HP 0.115000 1.0080 0 1063 F 5 PET CE2 CAP -0.115000 12.0110 0 1064 F 5 PET HE2 HP 0.115000 1.0080 0 1065 F 5 PET CG CAP 0.100000 12.0110 0 1066 F 5 PET C1 CL 0.630000 12.0110 0 1067 F 5 PET O11 OBL -0.520000 15.9990 0 1068 F 5 PET O12 OSL -0.340000 15.9990 0 1069 F 5 PET C3 CTL2 -0.050000 12.0110 0 1070 F 5 PET H31 HAL2 0.090000 1.0080 0 1071 F 5 PET H32 HAL2 0.090000 1.0080 0 1072 F 5 PET CZ CAP 0.100000 12.0110 0 1073 F 5 PET C2 CL 0.630000 12.0110 0 1074 F 5 PET O21 OBL -0.520000 15.9990 0 1075 F 5 PET O22 OSL -0.340000 15.9990 0 1076 F 5 PET C4 CTL2 -0.050000 12.0110 0 1077 F 5 PET H41 HAL2 0.090000 1.0080 0 1078 F 5 PET H42 HAL2 0.090000 1.0080 0 1079 F 6 PET CD1 CAP -0.115000 12.0110 0 1080 F 6 PET HD1 HP 0.115000 1.0080 0 1081 F 6 PET CE1 CAP -0.115000 12.0110 0 1082 F 6 PET HE1 HP 0.115000 1.0080 0 1083 F 6 PET CD2 CAP -0.115000 12.0110 0 1084 F 6 PET HD2 HP 0.115000 1.0080 0 1085 F 6 PET CE2 CAP -0.115000 12.0110 0 1086 F 6 PET HE2 HP 0.115000 1.0080 0 1087 F 6 PET CG CAP 0.100000 12.0110 0 1088 F 6 PET C1 CL 0.630000 12.0110 0 1089 F 6 PET O11 OBL -0.520000 15.9990 0 1090 F 6 PET O12 OSL -0.340000 15.9990 0 1091 F 6 PET C3 CTL2 -0.050000 12.0110 0 1092 F 6 PET H31 HAL2 0.090000 1.0080 0 1093 F 6 PET H32 HAL2 0.090000 1.0080 0 1094 F 6 PET CZ CAP 0.100000 12.0110 0 1095 F 6 PET C2 CL 0.630000 12.0110 0 1096 F 6 PET O21 OBL -0.520000 15.9990 0 1097 F 6 PET O22 OSL -0.340000 15.9990 0 1098 F 6 PET C4 CTL2 -0.050000 12.0110 0 1099 F 6 PET H41 HAL2 0.090000 1.0080 0 1100 F 6 PET H42 HAL2 0.090000 1.0080 0 1101 F 7 PET CD1 CAP -0.115000 12.0110 0 1102 F 7 PET HD1 HP 0.115000 1.0080 0 1103 F 7 PET CE1 CAP -0.115000 12.0110 0 1104 F 7 PET HE1 HP 0.115000 1.0080 0 1105 F 7 PET CD2 CAP -0.115000 12.0110 0 1106 F 7 PET HD2 HP 0.115000 1.0080 0 1107 F 7 PET CE2 CAP -0.115000 12.0110 0 1108 F 7 PET HE2 HP 0.115000 1.0080 0 1109 F 7 PET CG CAP 0.100000 12.0110 0 1110 F 7 PET C1 CL 0.630000 12.0110 0 1111 F 7 PET O11 OBL -0.520000 15.9990 0 1112 F 7 PET O12 OSL -0.340000 15.9990 0 1113 F 7 PET C3 CTL2 -0.050000 12.0110 0 1114 F 7 PET H31 HAL2 0.090000 1.0080 0 1115 F 7 PET H32 HAL2 0.090000 1.0080 0 1116 F 7 PET CZ CAP 0.100000 12.0110 0 1117 F 7 PET C2 CL 0.630000 12.0110 0 1118 F 7 PET O21 OBL -0.520000 15.9990 0 1119 F 7 PET O22 OSL -0.340000 15.9990 0 1120 F 7 PET C4 CTL2 -0.050000 12.0110 0 1121 F 7 PET H41 HAL2 0.090000 1.0080 0 1122 F 7 PET H42 HAL2 0.090000 1.0080 0 1123 F 8 PET CD1 CAP -0.115000 12.0110 0 1124 F 8 PET HD1 HP 0.115000 1.0080 0 1125 F 8 PET CE1 CAP -0.115000 12.0110 0 1126 F 8 PET HE1 HP 0.115000 1.0080 0 1127 F 8 PET CD2 CAP -0.115000 12.0110 0 1128 F 8 PET HD2 HP 0.115000 1.0080 0 1129 F 8 PET CE2 CAP -0.115000 12.0110 0 1130 F 8 PET HE2 HP 0.115000 1.0080 0 1131 F 8 PET CG CAP 0.100000 12.0110 0 1132 F 8 PET C1 CL 0.630000 12.0110 0 1133 F 8 PET O11 OBL -0.520000 15.9990 0 1134 F 8 PET O12 OSL -0.340000 15.9990 0 1135 F 8 PET C3 CTL2 -0.050000 12.0110 0 1136 F 8 PET H31 HAL2 0.090000 1.0080 0 1137 F 8 PET H32 HAL2 0.090000 1.0080 0 1138 F 8 PET CZ CAP 0.100000 12.0110 0 1139 F 8 PET C2 CL 0.630000 12.0110 0 1140 F 8 PET O21 OBL -0.520000 15.9990 0 1141 F 8 PET O22 OSL -0.340000 15.9990 0 1142 F 8 PET C4 CTL2 -0.050000 12.0110 0 1143 F 8 PET H41 HAL2 0.090000 1.0080 0 1144 F 8 PET H42 HAL2 0.090000 1.0080 0 1145 F 9 PET C1 CD 0.750000 12.0110 0 1146 F 9 PET O11 OB -0.550000 15.9990 0 1147 F 9 PET O12 OH1 -0.610000 15.9990 0 1148 F 9 PET CG CAP -0.030000 12.0110 0 1149 F 9 PET H12 H 0.440000 1.0080 0 1150 F 9 PET CD1 CAP -0.115000 12.0110 0 1151 F 9 PET HD1 HP 0.115000 1.0080 0 1152 F 9 PET CE1 CAP -0.115000 12.0110 0 1153 F 9 PET HE1 HP 0.115000 1.0080 0 1154 F 9 PET CD2 CAP -0.115000 12.0110 0 1155 F 9 PET HD2 HP 0.115000 1.0080 0 1156 F 9 PET CE2 CAP -0.115000 12.0110 0 1157 F 9 PET HE2 HP 0.115000 1.0080 0 1158 F 9 PET CZ CAP 0.100000 12.0110 0 1159 F 9 PET C2 CL 0.630000 12.0110 0 1160 F 9 PET O21 OBL -0.520000 15.9990 0 1161 F 9 PET O22 OSL -0.340000 15.9990 0 1162 F 9 PET C4 CTL2 -0.050000 12.0110 0 1163 F 9 PET H41 HAL2 0.090000 1.0080 0 1164 F 9 PET H42 HAL2 0.090000 1.0080 0 1165 G 1 PET C2 CD 0.750000 12.0110 0 1166 G 1 PET O21 OB -0.550000 15.9990 0 1167 G 1 PET O22 OH1 -0.610000 15.9990 0 1168 G 1 PET CZ CAP -0.030000 12.0110 0 1169 G 1 PET H22 H 0.440000 1.0080 0 1170 G 1 PET CD1 CAP -0.115000 12.0110 0 1171 G 1 PET HD1 HP 0.115000 1.0080 0 1172 G 1 PET CE1 CAP -0.115000 12.0110 0 1173 G 1 PET HE1 HP 0.115000 1.0080 0 1174 G 1 PET CD2 CAP -0.115000 12.0110 0 1175 G 1 PET HD2 HP 0.115000 1.0080 0 1176 G 1 PET CE2 CAP -0.115000 12.0110 0 1177 G 1 PET HE2 HP 0.115000 1.0080 0 1178 G 1 PET CG CAP 0.100000 12.0110 0 1179 G 1 PET C1 CL 0.630000 12.0110 0 1180 G 1 PET O11 OBL -0.520000 15.9990 0 1181 G 1 PET O12 OSL -0.340000 15.9990 0 1182 G 1 PET C3 CTL2 -0.050000 12.0110 0 1183 G 1 PET H31 HAL2 0.090000 1.0080 0 1184 G 1 PET H32 HAL2 0.090000 1.0080 0 1185 G 2 PET CD1 CAP -0.115000 12.0110 0 1186 G 2 PET HD1 HP 0.115000 1.0080 0 1187 G 2 PET CE1 CAP -0.115000 12.0110 0 1188 G 2 PET HE1 HP 0.115000 1.0080 0 1189 G 2 PET CD2 CAP -0.115000 12.0110 0 1190 G 2 PET HD2 HP 0.115000 1.0080 0 1191 G 2 PET CE2 CAP -0.115000 12.0110 0 1192 G 2 PET HE2 HP 0.115000 1.0080 0 1193 G 2 PET CG CAP 0.100000 12.0110 0 1194 G 2 PET C1 CL 0.630000 12.0110 0 1195 G 2 PET O11 OBL -0.520000 15.9990 0 1196 G 2 PET O12 OSL -0.340000 15.9990 0 1197 G 2 PET C3 CTL2 -0.050000 12.0110 0 1198 G 2 PET H31 HAL2 0.090000 1.0080 0 1199 G 2 PET H32 HAL2 0.090000 1.0080 0 1200 G 2 PET CZ CAP 0.100000 12.0110 0 1201 G 2 PET C2 CL 0.630000 12.0110 0 1202 G 2 PET O21 OBL -0.520000 15.9990 0 1203 G 2 PET O22 OSL -0.340000 15.9990 0 1204 G 2 PET C4 CTL2 -0.050000 12.0110 0 1205 G 2 PET H41 HAL2 0.090000 1.0080 0 1206 G 2 PET H42 HAL2 0.090000 1.0080 0 1207 G 3 PET CD1 CAP -0.115000 12.0110 0 1208 G 3 PET HD1 HP 0.115000 1.0080 0 1209 G 3 PET CE1 CAP -0.115000 12.0110 0 1210 G 3 PET HE1 HP 0.115000 1.0080 0 1211 G 3 PET CD2 CAP -0.115000 12.0110 0 1212 G 3 PET HD2 HP 0.115000 1.0080 0 1213 G 3 PET CE2 CAP -0.115000 12.0110 0 1214 G 3 PET HE2 HP 0.115000 1.0080 0 1215 G 3 PET CG CAP 0.100000 12.0110 0 1216 G 3 PET C1 CL 0.630000 12.0110 0 1217 G 3 PET O11 OBL -0.520000 15.9990 0 1218 G 3 PET O12 OSL -0.340000 15.9990 0 1219 G 3 PET C3 CTL2 -0.050000 12.0110 0 1220 G 3 PET H31 HAL2 0.090000 1.0080 0 1221 G 3 PET H32 HAL2 0.090000 1.0080 0 1222 G 3 PET CZ CAP 0.100000 12.0110 0 1223 G 3 PET C2 CL 0.630000 12.0110 0 1224 G 3 PET O21 OBL -0.520000 15.9990 0 1225 G 3 PET O22 OSL -0.340000 15.9990 0 1226 G 3 PET C4 CTL2 -0.050000 12.0110 0 1227 G 3 PET H41 HAL2 0.090000 1.0080 0 1228 G 3 PET H42 HAL2 0.090000 1.0080 0 1229 G 4 PET CD1 CAP -0.115000 12.0110 0 1230 G 4 PET HD1 HP 0.115000 1.0080 0 1231 G 4 PET CE1 CAP -0.115000 12.0110 0 1232 G 4 PET HE1 HP 0.115000 1.0080 0 1233 G 4 PET CD2 CAP -0.115000 12.0110 0 1234 G 4 PET HD2 HP 0.115000 1.0080 0 1235 G 4 PET CE2 CAP -0.115000 12.0110 0 1236 G 4 PET HE2 HP 0.115000 1.0080 0 1237 G 4 PET CG CAP 0.100000 12.0110 0 1238 G 4 PET C1 CL 0.630000 12.0110 0 1239 G 4 PET O11 OBL -0.520000 15.9990 0 1240 G 4 PET O12 OSL -0.340000 15.9990 0 1241 G 4 PET C3 CTL2 -0.050000 12.0110 0 1242 G 4 PET H31 HAL2 0.090000 1.0080 0 1243 G 4 PET H32 HAL2 0.090000 1.0080 0 1244 G 4 PET CZ CAP 0.100000 12.0110 0 1245 G 4 PET C2 CL 0.630000 12.0110 0 1246 G 4 PET O21 OBL -0.520000 15.9990 0 1247 G 4 PET O22 OSL -0.340000 15.9990 0 1248 G 4 PET C4 CTL2 -0.050000 12.0110 0 1249 G 4 PET H41 HAL2 0.090000 1.0080 0 1250 G 4 PET H42 HAL2 0.090000 1.0080 0 1251 G 5 PET CD1 CAP -0.115000 12.0110 0 1252 G 5 PET HD1 HP 0.115000 1.0080 0 1253 G 5 PET CE1 CAP -0.115000 12.0110 0 1254 G 5 PET HE1 HP 0.115000 1.0080 0 1255 G 5 PET CD2 CAP -0.115000 12.0110 0 1256 G 5 PET HD2 HP 0.115000 1.0080 0 1257 G 5 PET CE2 CAP -0.115000 12.0110 0 1258 G 5 PET HE2 HP 0.115000 1.0080 0 1259 G 5 PET CG CAP 0.100000 12.0110 0 1260 G 5 PET C1 CL 0.630000 12.0110 0 1261 G 5 PET O11 OBL -0.520000 15.9990 0 1262 G 5 PET O12 OSL -0.340000 15.9990 0 1263 G 5 PET C3 CTL2 -0.050000 12.0110 0 1264 G 5 PET H31 HAL2 0.090000 1.0080 0 1265 G 5 PET H32 HAL2 0.090000 1.0080 0 1266 G 5 PET CZ CAP 0.100000 12.0110 0 1267 G 5 PET C2 CL 0.630000 12.0110 0 1268 G 5 PET O21 OBL -0.520000 15.9990 0 1269 G 5 PET O22 OSL -0.340000 15.9990 0 1270 G 5 PET C4 CTL2 -0.050000 12.0110 0 1271 G 5 PET H41 HAL2 0.090000 1.0080 0 1272 G 5 PET H42 HAL2 0.090000 1.0080 0 1273 G 6 PET CD1 CAP -0.115000 12.0110 0 1274 G 6 PET HD1 HP 0.115000 1.0080 0 1275 G 6 PET CE1 CAP -0.115000 12.0110 0 1276 G 6 PET HE1 HP 0.115000 1.0080 0 1277 G 6 PET CD2 CAP -0.115000 12.0110 0 1278 G 6 PET HD2 HP 0.115000 1.0080 0 1279 G 6 PET CE2 CAP -0.115000 12.0110 0 1280 G 6 PET HE2 HP 0.115000 1.0080 0 1281 G 6 PET CG CAP 0.100000 12.0110 0 1282 G 6 PET C1 CL 0.630000 12.0110 0 1283 G 6 PET O11 OBL -0.520000 15.9990 0 1284 G 6 PET O12 OSL -0.340000 15.9990 0 1285 G 6 PET C3 CTL2 -0.050000 12.0110 0 1286 G 6 PET H31 HAL2 0.090000 1.0080 0 1287 G 6 PET H32 HAL2 0.090000 1.0080 0 1288 G 6 PET CZ CAP 0.100000 12.0110 0 1289 G 6 PET C2 CL 0.630000 12.0110 0 1290 G 6 PET O21 OBL -0.520000 15.9990 0 1291 G 6 PET O22 OSL -0.340000 15.9990 0 1292 G 6 PET C4 CTL2 -0.050000 12.0110 0 1293 G 6 PET H41 HAL2 0.090000 1.0080 0 1294 G 6 PET H42 HAL2 0.090000 1.0080 0 1295 G 7 PET CD1 CAP -0.115000 12.0110 0 1296 G 7 PET HD1 HP 0.115000 1.0080 0 1297 G 7 PET CE1 CAP -0.115000 12.0110 0 1298 G 7 PET HE1 HP 0.115000 1.0080 0 1299 G 7 PET CD2 CAP -0.115000 12.0110 0 1300 G 7 PET HD2 HP 0.115000 1.0080 0 1301 G 7 PET CE2 CAP -0.115000 12.0110 0 1302 G 7 PET HE2 HP 0.115000 1.0080 0 1303 G 7 PET CG CAP 0.100000 12.0110 0 1304 G 7 PET C1 CL 0.630000 12.0110 0 1305 G 7 PET O11 OBL -0.520000 15.9990 0 1306 G 7 PET O12 OSL -0.340000 15.9990 0 1307 G 7 PET C3 CTL2 -0.050000 12.0110 0 1308 G 7 PET H31 HAL2 0.090000 1.0080 0 1309 G 7 PET H32 HAL2 0.090000 1.0080 0 1310 G 7 PET CZ CAP 0.100000 12.0110 0 1311 G 7 PET C2 CL 0.630000 12.0110 0 1312 G 7 PET O21 OBL -0.520000 15.9990 0 1313 G 7 PET O22 OSL -0.340000 15.9990 0 1314 G 7 PET C4 CTL2 -0.050000 12.0110 0 1315 G 7 PET H41 HAL2 0.090000 1.0080 0 1316 G 7 PET H42 HAL2 0.090000 1.0080 0 1317 G 8 PET CD1 CAP -0.115000 12.0110 0 1318 G 8 PET HD1 HP 0.115000 1.0080 0 1319 G 8 PET CE1 CAP -0.115000 12.0110 0 1320 G 8 PET HE1 HP 0.115000 1.0080 0 1321 G 8 PET CD2 CAP -0.115000 12.0110 0 1322 G 8 PET HD2 HP 0.115000 1.0080 0 1323 G 8 PET CE2 CAP -0.115000 12.0110 0 1324 G 8 PET HE2 HP 0.115000 1.0080 0 1325 G 8 PET CG CAP 0.100000 12.0110 0 1326 G 8 PET C1 CL 0.630000 12.0110 0 1327 G 8 PET O11 OBL -0.520000 15.9990 0 1328 G 8 PET O12 OSL -0.340000 15.9990 0 1329 G 8 PET C3 CTL2 -0.050000 12.0110 0 1330 G 8 PET H31 HAL2 0.090000 1.0080 0 1331 G 8 PET H32 HAL2 0.090000 1.0080 0 1332 G 8 PET CZ CAP 0.100000 12.0110 0 1333 G 8 PET C2 CL 0.630000 12.0110 0 1334 G 8 PET O21 OBL -0.520000 15.9990 0 1335 G 8 PET O22 OSL -0.340000 15.9990 0 1336 G 8 PET C4 CTL2 -0.050000 12.0110 0 1337 G 8 PET H41 HAL2 0.090000 1.0080 0 1338 G 8 PET H42 HAL2 0.090000 1.0080 0 1339 G 9 PET C1 CD 0.750000 12.0110 0 1340 G 9 PET O11 OB -0.550000 15.9990 0 1341 G 9 PET O12 OH1 -0.610000 15.9990 0 1342 G 9 PET CG CAP -0.030000 12.0110 0 1343 G 9 PET H12 H 0.440000 1.0080 0 1344 G 9 PET CD1 CAP -0.115000 12.0110 0 1345 G 9 PET HD1 HP 0.115000 1.0080 0 1346 G 9 PET CE1 CAP -0.115000 12.0110 0 1347 G 9 PET HE1 HP 0.115000 1.0080 0 1348 G 9 PET CD2 CAP -0.115000 12.0110 0 1349 G 9 PET HD2 HP 0.115000 1.0080 0 1350 G 9 PET CE2 CAP -0.115000 12.0110 0 1351 G 9 PET HE2 HP 0.115000 1.0080 0 1352 G 9 PET CZ CAP 0.100000 12.0110 0 1353 G 9 PET C2 CL 0.630000 12.0110 0 1354 G 9 PET O21 OBL -0.520000 15.9990 0 1355 G 9 PET O22 OSL -0.340000 15.9990 0 1356 G 9 PET C4 CTL2 -0.050000 12.0110 0 1357 G 9 PET H41 HAL2 0.090000 1.0080 0 1358 G 9 PET H42 HAL2 0.090000 1.0080 0 1359 H 1 PET C2 CD 0.750000 12.0110 0 1360 H 1 PET O21 OB -0.550000 15.9990 0 1361 H 1 PET O22 OH1 -0.610000 15.9990 0 1362 H 1 PET CZ CAP -0.030000 12.0110 0 1363 H 1 PET H22 H 0.440000 1.0080 0 1364 H 1 PET CD1 CAP -0.115000 12.0110 0 1365 H 1 PET HD1 HP 0.115000 1.0080 0 1366 H 1 PET CE1 CAP -0.115000 12.0110 0 1367 H 1 PET HE1 HP 0.115000 1.0080 0 1368 H 1 PET CD2 CAP -0.115000 12.0110 0 1369 H 1 PET HD2 HP 0.115000 1.0080 0 1370 H 1 PET CE2 CAP -0.115000 12.0110 0 1371 H 1 PET HE2 HP 0.115000 1.0080 0 1372 H 1 PET CG CAP 0.100000 12.0110 0 1373 H 1 PET C1 CL 0.630000 12.0110 0 1374 H 1 PET O11 OBL -0.520000 15.9990 0 1375 H 1 PET O12 OSL -0.340000 15.9990 0 1376 H 1 PET C3 CTL2 -0.050000 12.0110 0 1377 H 1 PET H31 HAL2 0.090000 1.0080 0 1378 H 1 PET H32 HAL2 0.090000 1.0080 0 1379 H 2 PET CD1 CAP -0.115000 12.0110 0 1380 H 2 PET HD1 HP 0.115000 1.0080 0 1381 H 2 PET CE1 CAP -0.115000 12.0110 0 1382 H 2 PET HE1 HP 0.115000 1.0080 0 1383 H 2 PET CD2 CAP -0.115000 12.0110 0 1384 H 2 PET HD2 HP 0.115000 1.0080 0 1385 H 2 PET CE2 CAP -0.115000 12.0110 0 1386 H 2 PET HE2 HP 0.115000 1.0080 0 1387 H 2 PET CG CAP 0.100000 12.0110 0 1388 H 2 PET C1 CL 0.630000 12.0110 0 1389 H 2 PET O11 OBL -0.520000 15.9990 0 1390 H 2 PET O12 OSL -0.340000 15.9990 0 1391 H 2 PET C3 CTL2 -0.050000 12.0110 0 1392 H 2 PET H31 HAL2 0.090000 1.0080 0 1393 H 2 PET H32 HAL2 0.090000 1.0080 0 1394 H 2 PET CZ CAP 0.100000 12.0110 0 1395 H 2 PET C2 CL 0.630000 12.0110 0 1396 H 2 PET O21 OBL -0.520000 15.9990 0 1397 H 2 PET O22 OSL -0.340000 15.9990 0 1398 H 2 PET C4 CTL2 -0.050000 12.0110 0 1399 H 2 PET H41 HAL2 0.090000 1.0080 0 1400 H 2 PET H42 HAL2 0.090000 1.0080 0 1401 H 3 PET CD1 CAP -0.115000 12.0110 0 1402 H 3 PET HD1 HP 0.115000 1.0080 0 1403 H 3 PET CE1 CAP -0.115000 12.0110 0 1404 H 3 PET HE1 HP 0.115000 1.0080 0 1405 H 3 PET CD2 CAP -0.115000 12.0110 0 1406 H 3 PET HD2 HP 0.115000 1.0080 0 1407 H 3 PET CE2 CAP -0.115000 12.0110 0 1408 H 3 PET HE2 HP 0.115000 1.0080 0 1409 H 3 PET CG CAP 0.100000 12.0110 0 1410 H 3 PET C1 CL 0.630000 12.0110 0 1411 H 3 PET O11 OBL -0.520000 15.9990 0 1412 H 3 PET O12 OSL -0.340000 15.9990 0 1413 H 3 PET C3 CTL2 -0.050000 12.0110 0 1414 H 3 PET H31 HAL2 0.090000 1.0080 0 1415 H 3 PET H32 HAL2 0.090000 1.0080 0 1416 H 3 PET CZ CAP 0.100000 12.0110 0 1417 H 3 PET C2 CL 0.630000 12.0110 0 1418 H 3 PET O21 OBL -0.520000 15.9990 0 1419 H 3 PET O22 OSL -0.340000 15.9990 0 1420 H 3 PET C4 CTL2 -0.050000 12.0110 0 1421 H 3 PET H41 HAL2 0.090000 1.0080 0 1422 H 3 PET H42 HAL2 0.090000 1.0080 0 1423 H 4 PET CD1 CAP -0.115000 12.0110 0 1424 H 4 PET HD1 HP 0.115000 1.0080 0 1425 H 4 PET CE1 CAP -0.115000 12.0110 0 1426 H 4 PET HE1 HP 0.115000 1.0080 0 1427 H 4 PET CD2 CAP -0.115000 12.0110 0 1428 H 4 PET HD2 HP 0.115000 1.0080 0 1429 H 4 PET CE2 CAP -0.115000 12.0110 0 1430 H 4 PET HE2 HP 0.115000 1.0080 0 1431 H 4 PET CG CAP 0.100000 12.0110 0 1432 H 4 PET C1 CL 0.630000 12.0110 0 1433 H 4 PET O11 OBL -0.520000 15.9990 0 1434 H 4 PET O12 OSL -0.340000 15.9990 0 1435 H 4 PET C3 CTL2 -0.050000 12.0110 0 1436 H 4 PET H31 HAL2 0.090000 1.0080 0 1437 H 4 PET H32 HAL2 0.090000 1.0080 0 1438 H 4 PET CZ CAP 0.100000 12.0110 0 1439 H 4 PET C2 CL 0.630000 12.0110 0 1440 H 4 PET O21 OBL -0.520000 15.9990 0 1441 H 4 PET O22 OSL -0.340000 15.9990 0 1442 H 4 PET C4 CTL2 -0.050000 12.0110 0 1443 H 4 PET H41 HAL2 0.090000 1.0080 0 1444 H 4 PET H42 HAL2 0.090000 1.0080 0 1445 H 5 PET CD1 CAP -0.115000 12.0110 0 1446 H 5 PET HD1 HP 0.115000 1.0080 0 1447 H 5 PET CE1 CAP -0.115000 12.0110 0 1448 H 5 PET HE1 HP 0.115000 1.0080 0 1449 H 5 PET CD2 CAP -0.115000 12.0110 0 1450 H 5 PET HD2 HP 0.115000 1.0080 0 1451 H 5 PET CE2 CAP -0.115000 12.0110 0 1452 H 5 PET HE2 HP 0.115000 1.0080 0 1453 H 5 PET CG CAP 0.100000 12.0110 0 1454 H 5 PET C1 CL 0.630000 12.0110 0 1455 H 5 PET O11 OBL -0.520000 15.9990 0 1456 H 5 PET O12 OSL -0.340000 15.9990 0 1457 H 5 PET C3 CTL2 -0.050000 12.0110 0 1458 H 5 PET H31 HAL2 0.090000 1.0080 0 1459 H 5 PET H32 HAL2 0.090000 1.0080 0 1460 H 5 PET CZ CAP 0.100000 12.0110 0 1461 H 5 PET C2 CL 0.630000 12.0110 0 1462 H 5 PET O21 OBL -0.520000 15.9990 0 1463 H 5 PET O22 OSL -0.340000 15.9990 0 1464 H 5 PET C4 CTL2 -0.050000 12.0110 0 1465 H 5 PET H41 HAL2 0.090000 1.0080 0 1466 H 5 PET H42 HAL2 0.090000 1.0080 0 1467 H 6 PET CD1 CAP -0.115000 12.0110 0 1468 H 6 PET HD1 HP 0.115000 1.0080 0 1469 H 6 PET CE1 CAP -0.115000 12.0110 0 1470 H 6 PET HE1 HP 0.115000 1.0080 0 1471 H 6 PET CD2 CAP -0.115000 12.0110 0 1472 H 6 PET HD2 HP 0.115000 1.0080 0 1473 H 6 PET CE2 CAP -0.115000 12.0110 0 1474 H 6 PET HE2 HP 0.115000 1.0080 0 1475 H 6 PET CG CAP 0.100000 12.0110 0 1476 H 6 PET C1 CL 0.630000 12.0110 0 1477 H 6 PET O11 OBL -0.520000 15.9990 0 1478 H 6 PET O12 OSL -0.340000 15.9990 0 1479 H 6 PET C3 CTL2 -0.050000 12.0110 0 1480 H 6 PET H31 HAL2 0.090000 1.0080 0 1481 H 6 PET H32 HAL2 0.090000 1.0080 0 1482 H 6 PET CZ CAP 0.100000 12.0110 0 1483 H 6 PET C2 CL 0.630000 12.0110 0 1484 H 6 PET O21 OBL -0.520000 15.9990 0 1485 H 6 PET O22 OSL -0.340000 15.9990 0 1486 H 6 PET C4 CTL2 -0.050000 12.0110 0 1487 H 6 PET H41 HAL2 0.090000 1.0080 0 1488 H 6 PET H42 HAL2 0.090000 1.0080 0 1489 H 7 PET CD1 CAP -0.115000 12.0110 0 1490 H 7 PET HD1 HP 0.115000 1.0080 0 1491 H 7 PET CE1 CAP -0.115000 12.0110 0 1492 H 7 PET HE1 HP 0.115000 1.0080 0 1493 H 7 PET CD2 CAP -0.115000 12.0110 0 1494 H 7 PET HD2 HP 0.115000 1.0080 0 1495 H 7 PET CE2 CAP -0.115000 12.0110 0 1496 H 7 PET HE2 HP 0.115000 1.0080 0 1497 H 7 PET CG CAP 0.100000 12.0110 0 1498 H 7 PET C1 CL 0.630000 12.0110 0 1499 H 7 PET O11 OBL -0.520000 15.9990 0 1500 H 7 PET O12 OSL -0.340000 15.9990 0 1501 H 7 PET C3 CTL2 -0.050000 12.0110 0 1502 H 7 PET H31 HAL2 0.090000 1.0080 0 1503 H 7 PET H32 HAL2 0.090000 1.0080 0 1504 H 7 PET CZ CAP 0.100000 12.0110 0 1505 H 7 PET C2 CL 0.630000 12.0110 0 1506 H 7 PET O21 OBL -0.520000 15.9990 0 1507 H 7 PET O22 OSL -0.340000 15.9990 0 1508 H 7 PET C4 CTL2 -0.050000 12.0110 0 1509 H 7 PET H41 HAL2 0.090000 1.0080 0 1510 H 7 PET H42 HAL2 0.090000 1.0080 0 1511 H 8 PET CD1 CAP -0.115000 12.0110 0 1512 H 8 PET HD1 HP 0.115000 1.0080 0 1513 H 8 PET CE1 CAP -0.115000 12.0110 0 1514 H 8 PET HE1 HP 0.115000 1.0080 0 1515 H 8 PET CD2 CAP -0.115000 12.0110 0 1516 H 8 PET HD2 HP 0.115000 1.0080 0 1517 H 8 PET CE2 CAP -0.115000 12.0110 0 1518 H 8 PET HE2 HP 0.115000 1.0080 0 1519 H 8 PET CG CAP 0.100000 12.0110 0 1520 H 8 PET C1 CL 0.630000 12.0110 0 1521 H 8 PET O11 OBL -0.520000 15.9990 0 1522 H 8 PET O12 OSL -0.340000 15.9990 0 1523 H 8 PET C3 CTL2 -0.050000 12.0110 0 1524 H 8 PET H31 HAL2 0.090000 1.0080 0 1525 H 8 PET H32 HAL2 0.090000 1.0080 0 1526 H 8 PET CZ CAP 0.100000 12.0110 0 1527 H 8 PET C2 CL 0.630000 12.0110 0 1528 H 8 PET O21 OBL -0.520000 15.9990 0 1529 H 8 PET O22 OSL -0.340000 15.9990 0 1530 H 8 PET C4 CTL2 -0.050000 12.0110 0 1531 H 8 PET H41 HAL2 0.090000 1.0080 0 1532 H 8 PET H42 HAL2 0.090000 1.0080 0 1533 H 9 PET C1 CD 0.750000 12.0110 0 1534 H 9 PET O11 OB -0.550000 15.9990 0 1535 H 9 PET O12 OH1 -0.610000 15.9990 0 1536 H 9 PET CG CAP -0.030000 12.0110 0 1537 H 9 PET H12 H 0.440000 1.0080 0 1538 H 9 PET CD1 CAP -0.115000 12.0110 0 1539 H 9 PET HD1 HP 0.115000 1.0080 0 1540 H 9 PET CE1 CAP -0.115000 12.0110 0 1541 H 9 PET HE1 HP 0.115000 1.0080 0 1542 H 9 PET CD2 CAP -0.115000 12.0110 0 1543 H 9 PET HD2 HP 0.115000 1.0080 0 1544 H 9 PET CE2 CAP -0.115000 12.0110 0 1545 H 9 PET HE2 HP 0.115000 1.0080 0 1546 H 9 PET CZ CAP 0.100000 12.0110 0 1547 H 9 PET C2 CL 0.630000 12.0110 0 1548 H 9 PET O21 OBL -0.520000 15.9990 0 1549 H 9 PET O22 OSL -0.340000 15.9990 0 1550 H 9 PET C4 CTL2 -0.050000 12.0110 0 1551 H 9 PET H41 HAL2 0.090000 1.0080 0 1552 H 9 PET H42 HAL2 0.090000 1.0080 0 1553 I 1 PET C2 CD 0.750000 12.0110 0 1554 I 1 PET O21 OB -0.550000 15.9990 0 1555 I 1 PET O22 OH1 -0.610000 15.9990 0 1556 I 1 PET CZ CAP -0.030000 12.0110 0 1557 I 1 PET H22 H 0.440000 1.0080 0 1558 I 1 PET CD1 CAP -0.115000 12.0110 0 1559 I 1 PET HD1 HP 0.115000 1.0080 0 1560 I 1 PET CE1 CAP -0.115000 12.0110 0 1561 I 1 PET HE1 HP 0.115000 1.0080 0 1562 I 1 PET CD2 CAP -0.115000 12.0110 0 1563 I 1 PET HD2 HP 0.115000 1.0080 0 1564 I 1 PET CE2 CAP -0.115000 12.0110 0 1565 I 1 PET HE2 HP 0.115000 1.0080 0 1566 I 1 PET CG CAP 0.100000 12.0110 0 1567 I 1 PET C1 CL 0.630000 12.0110 0 1568 I 1 PET O11 OBL -0.520000 15.9990 0 1569 I 1 PET O12 OSL -0.340000 15.9990 0 1570 I 1 PET C3 CTL2 -0.050000 12.0110 0 1571 I 1 PET H31 HAL2 0.090000 1.0080 0 1572 I 1 PET H32 HAL2 0.090000 1.0080 0 1573 I 2 PET CD1 CAP -0.115000 12.0110 0 1574 I 2 PET HD1 HP 0.115000 1.0080 0 1575 I 2 PET CE1 CAP -0.115000 12.0110 0 1576 I 2 PET HE1 HP 0.115000 1.0080 0 1577 I 2 PET CD2 CAP -0.115000 12.0110 0 1578 I 2 PET HD2 HP 0.115000 1.0080 0 1579 I 2 PET CE2 CAP -0.115000 12.0110 0 1580 I 2 PET HE2 HP 0.115000 1.0080 0 1581 I 2 PET CG CAP 0.100000 12.0110 0 1582 I 2 PET C1 CL 0.630000 12.0110 0 1583 I 2 PET O11 OBL -0.520000 15.9990 0 1584 I 2 PET O12 OSL -0.340000 15.9990 0 1585 I 2 PET C3 CTL2 -0.050000 12.0110 0 1586 I 2 PET H31 HAL2 0.090000 1.0080 0 1587 I 2 PET H32 HAL2 0.090000 1.0080 0 1588 I 2 PET CZ CAP 0.100000 12.0110 0 1589 I 2 PET C2 CL 0.630000 12.0110 0 1590 I 2 PET O21 OBL -0.520000 15.9990 0 1591 I 2 PET O22 OSL -0.340000 15.9990 0 1592 I 2 PET C4 CTL2 -0.050000 12.0110 0 1593 I 2 PET H41 HAL2 0.090000 1.0080 0 1594 I 2 PET H42 HAL2 0.090000 1.0080 0 1595 I 3 PET CD1 CAP -0.115000 12.0110 0 1596 I 3 PET HD1 HP 0.115000 1.0080 0 1597 I 3 PET CE1 CAP -0.115000 12.0110 0 1598 I 3 PET HE1 HP 0.115000 1.0080 0 1599 I 3 PET CD2 CAP -0.115000 12.0110 0 1600 I 3 PET HD2 HP 0.115000 1.0080 0 1601 I 3 PET CE2 CAP -0.115000 12.0110 0 1602 I 3 PET HE2 HP 0.115000 1.0080 0 1603 I 3 PET CG CAP 0.100000 12.0110 0 1604 I 3 PET C1 CL 0.630000 12.0110 0 1605 I 3 PET O11 OBL -0.520000 15.9990 0 1606 I 3 PET O12 OSL -0.340000 15.9990 0 1607 I 3 PET C3 CTL2 -0.050000 12.0110 0 1608 I 3 PET H31 HAL2 0.090000 1.0080 0 1609 I 3 PET H32 HAL2 0.090000 1.0080 0 1610 I 3 PET CZ CAP 0.100000 12.0110 0 1611 I 3 PET C2 CL 0.630000 12.0110 0 1612 I 3 PET O21 OBL -0.520000 15.9990 0 1613 I 3 PET O22 OSL -0.340000 15.9990 0 1614 I 3 PET C4 CTL2 -0.050000 12.0110 0 1615 I 3 PET H41 HAL2 0.090000 1.0080 0 1616 I 3 PET H42 HAL2 0.090000 1.0080 0 1617 I 4 PET CD1 CAP -0.115000 12.0110 0 1618 I 4 PET HD1 HP 0.115000 1.0080 0 1619 I 4 PET CE1 CAP -0.115000 12.0110 0 1620 I 4 PET HE1 HP 0.115000 1.0080 0 1621 I 4 PET CD2 CAP -0.115000 12.0110 0 1622 I 4 PET HD2 HP 0.115000 1.0080 0 1623 I 4 PET CE2 CAP -0.115000 12.0110 0 1624 I 4 PET HE2 HP 0.115000 1.0080 0 1625 I 4 PET CG CAP 0.100000 12.0110 0 1626 I 4 PET C1 CL 0.630000 12.0110 0 1627 I 4 PET O11 OBL -0.520000 15.9990 0 1628 I 4 PET O12 OSL -0.340000 15.9990 0 1629 I 4 PET C3 CTL2 -0.050000 12.0110 0 1630 I 4 PET H31 HAL2 0.090000 1.0080 0 1631 I 4 PET H32 HAL2 0.090000 1.0080 0 1632 I 4 PET CZ CAP 0.100000 12.0110 0 1633 I 4 PET C2 CL 0.630000 12.0110 0 1634 I 4 PET O21 OBL -0.520000 15.9990 0 1635 I 4 PET O22 OSL -0.340000 15.9990 0 1636 I 4 PET C4 CTL2 -0.050000 12.0110 0 1637 I 4 PET H41 HAL2 0.090000 1.0080 0 1638 I 4 PET H42 HAL2 0.090000 1.0080 0 1639 I 5 PET CD1 CAP -0.115000 12.0110 0 1640 I 5 PET HD1 HP 0.115000 1.0080 0 1641 I 5 PET CE1 CAP -0.115000 12.0110 0 1642 I 5 PET HE1 HP 0.115000 1.0080 0 1643 I 5 PET CD2 CAP -0.115000 12.0110 0 1644 I 5 PET HD2 HP 0.115000 1.0080 0 1645 I 5 PET CE2 CAP -0.115000 12.0110 0 1646 I 5 PET HE2 HP 0.115000 1.0080 0 1647 I 5 PET CG CAP 0.100000 12.0110 0 1648 I 5 PET C1 CL 0.630000 12.0110 0 1649 I 5 PET O11 OBL -0.520000 15.9990 0 1650 I 5 PET O12 OSL -0.340000 15.9990 0 1651 I 5 PET C3 CTL2 -0.050000 12.0110 0 1652 I 5 PET H31 HAL2 0.090000 1.0080 0 1653 I 5 PET H32 HAL2 0.090000 1.0080 0 1654 I 5 PET CZ CAP 0.100000 12.0110 0 1655 I 5 PET C2 CL 0.630000 12.0110 0 1656 I 5 PET O21 OBL -0.520000 15.9990 0 1657 I 5 PET O22 OSL -0.340000 15.9990 0 1658 I 5 PET C4 CTL2 -0.050000 12.0110 0 1659 I 5 PET H41 HAL2 0.090000 1.0080 0 1660 I 5 PET H42 HAL2 0.090000 1.0080 0 1661 I 6 PET CD1 CAP -0.115000 12.0110 0 1662 I 6 PET HD1 HP 0.115000 1.0080 0 1663 I 6 PET CE1 CAP -0.115000 12.0110 0 1664 I 6 PET HE1 HP 0.115000 1.0080 0 1665 I 6 PET CD2 CAP -0.115000 12.0110 0 1666 I 6 PET HD2 HP 0.115000 1.0080 0 1667 I 6 PET CE2 CAP -0.115000 12.0110 0 1668 I 6 PET HE2 HP 0.115000 1.0080 0 1669 I 6 PET CG CAP 0.100000 12.0110 0 1670 I 6 PET C1 CL 0.630000 12.0110 0 1671 I 6 PET O11 OBL -0.520000 15.9990 0 1672 I 6 PET O12 OSL -0.340000 15.9990 0 1673 I 6 PET C3 CTL2 -0.050000 12.0110 0 1674 I 6 PET H31 HAL2 0.090000 1.0080 0 1675 I 6 PET H32 HAL2 0.090000 1.0080 0 1676 I 6 PET CZ CAP 0.100000 12.0110 0 1677 I 6 PET C2 CL 0.630000 12.0110 0 1678 I 6 PET O21 OBL -0.520000 15.9990 0 1679 I 6 PET O22 OSL -0.340000 15.9990 0 1680 I 6 PET C4 CTL2 -0.050000 12.0110 0 1681 I 6 PET H41 HAL2 0.090000 1.0080 0 1682 I 6 PET H42 HAL2 0.090000 1.0080 0 1683 I 7 PET CD1 CAP -0.115000 12.0110 0 1684 I 7 PET HD1 HP 0.115000 1.0080 0 1685 I 7 PET CE1 CAP -0.115000 12.0110 0 1686 I 7 PET HE1 HP 0.115000 1.0080 0 1687 I 7 PET CD2 CAP -0.115000 12.0110 0 1688 I 7 PET HD2 HP 0.115000 1.0080 0 1689 I 7 PET CE2 CAP -0.115000 12.0110 0 1690 I 7 PET HE2 HP 0.115000 1.0080 0 1691 I 7 PET CG CAP 0.100000 12.0110 0 1692 I 7 PET C1 CL 0.630000 12.0110 0 1693 I 7 PET O11 OBL -0.520000 15.9990 0 1694 I 7 PET O12 OSL -0.340000 15.9990 0 1695 I 7 PET C3 CTL2 -0.050000 12.0110 0 1696 I 7 PET H31 HAL2 0.090000 1.0080 0 1697 I 7 PET H32 HAL2 0.090000 1.0080 0 1698 I 7 PET CZ CAP 0.100000 12.0110 0 1699 I 7 PET C2 CL 0.630000 12.0110 0 1700 I 7 PET O21 OBL -0.520000 15.9990 0 1701 I 7 PET O22 OSL -0.340000 15.9990 0 1702 I 7 PET C4 CTL2 -0.050000 12.0110 0 1703 I 7 PET H41 HAL2 0.090000 1.0080 0 1704 I 7 PET H42 HAL2 0.090000 1.0080 0 1705 I 8 PET CD1 CAP -0.115000 12.0110 0 1706 I 8 PET HD1 HP 0.115000 1.0080 0 1707 I 8 PET CE1 CAP -0.115000 12.0110 0 1708 I 8 PET HE1 HP 0.115000 1.0080 0 1709 I 8 PET CD2 CAP -0.115000 12.0110 0 1710 I 8 PET HD2 HP 0.115000 1.0080 0 1711 I 8 PET CE2 CAP -0.115000 12.0110 0 1712 I 8 PET HE2 HP 0.115000 1.0080 0 1713 I 8 PET CG CAP 0.100000 12.0110 0 1714 I 8 PET C1 CL 0.630000 12.0110 0 1715 I 8 PET O11 OBL -0.520000 15.9990 0 1716 I 8 PET O12 OSL -0.340000 15.9990 0 1717 I 8 PET C3 CTL2 -0.050000 12.0110 0 1718 I 8 PET H31 HAL2 0.090000 1.0080 0 1719 I 8 PET H32 HAL2 0.090000 1.0080 0 1720 I 8 PET CZ CAP 0.100000 12.0110 0 1721 I 8 PET C2 CL 0.630000 12.0110 0 1722 I 8 PET O21 OBL -0.520000 15.9990 0 1723 I 8 PET O22 OSL -0.340000 15.9990 0 1724 I 8 PET C4 CTL2 -0.050000 12.0110 0 1725 I 8 PET H41 HAL2 0.090000 1.0080 0 1726 I 8 PET H42 HAL2 0.090000 1.0080 0 1727 I 9 PET C1 CD 0.750000 12.0110 0 1728 I 9 PET O11 OB -0.550000 15.9990 0 1729 I 9 PET O12 OH1 -0.610000 15.9990 0 1730 I 9 PET CG CAP -0.030000 12.0110 0 1731 I 9 PET H12 H 0.440000 1.0080 0 1732 I 9 PET CD1 CAP -0.115000 12.0110 0 1733 I 9 PET HD1 HP 0.115000 1.0080 0 1734 I 9 PET CE1 CAP -0.115000 12.0110 0 1735 I 9 PET HE1 HP 0.115000 1.0080 0 1736 I 9 PET CD2 CAP -0.115000 12.0110 0 1737 I 9 PET HD2 HP 0.115000 1.0080 0 1738 I 9 PET CE2 CAP -0.115000 12.0110 0 1739 I 9 PET HE2 HP 0.115000 1.0080 0 1740 I 9 PET CZ CAP 0.100000 12.0110 0 1741 I 9 PET C2 CL 0.630000 12.0110 0 1742 I 9 PET O21 OBL -0.520000 15.9990 0 1743 I 9 PET O22 OSL -0.340000 15.9990 0 1744 I 9 PET C4 CTL2 -0.050000 12.0110 0 1745 I 9 PET H41 HAL2 0.090000 1.0080 0 1746 I 9 PET H42 HAL2 0.090000 1.0080 0 1747 J 1 PET C2 CD 0.750000 12.0110 0 1748 J 1 PET O21 OB -0.550000 15.9990 0 1749 J 1 PET O22 OH1 -0.610000 15.9990 0 1750 J 1 PET CZ CAP -0.030000 12.0110 0 1751 J 1 PET H22 H 0.440000 1.0080 0 1752 J 1 PET CD1 CAP -0.115000 12.0110 0 1753 J 1 PET HD1 HP 0.115000 1.0080 0 1754 J 1 PET CE1 CAP -0.115000 12.0110 0 1755 J 1 PET HE1 HP 0.115000 1.0080 0 1756 J 1 PET CD2 CAP -0.115000 12.0110 0 1757 J 1 PET HD2 HP 0.115000 1.0080 0 1758 J 1 PET CE2 CAP -0.115000 12.0110 0 1759 J 1 PET HE2 HP 0.115000 1.0080 0 1760 J 1 PET CG CAP 0.100000 12.0110 0 1761 J 1 PET C1 CL 0.630000 12.0110 0 1762 J 1 PET O11 OBL -0.520000 15.9990 0 1763 J 1 PET O12 OSL -0.340000 15.9990 0 1764 J 1 PET C3 CTL2 -0.050000 12.0110 0 1765 J 1 PET H31 HAL2 0.090000 1.0080 0 1766 J 1 PET H32 HAL2 0.090000 1.0080 0 1767 J 2 PET CD1 CAP -0.115000 12.0110 0 1768 J 2 PET HD1 HP 0.115000 1.0080 0 1769 J 2 PET CE1 CAP -0.115000 12.0110 0 1770 J 2 PET HE1 HP 0.115000 1.0080 0 1771 J 2 PET CD2 CAP -0.115000 12.0110 0 1772 J 2 PET HD2 HP 0.115000 1.0080 0 1773 J 2 PET CE2 CAP -0.115000 12.0110 0 1774 J 2 PET HE2 HP 0.115000 1.0080 0 1775 J 2 PET CG CAP 0.100000 12.0110 0 1776 J 2 PET C1 CL 0.630000 12.0110 0 1777 J 2 PET O11 OBL -0.520000 15.9990 0 1778 J 2 PET O12 OSL -0.340000 15.9990 0 1779 J 2 PET C3 CTL2 -0.050000 12.0110 0 1780 J 2 PET H31 HAL2 0.090000 1.0080 0 1781 J 2 PET H32 HAL2 0.090000 1.0080 0 1782 J 2 PET CZ CAP 0.100000 12.0110 0 1783 J 2 PET C2 CL 0.630000 12.0110 0 1784 J 2 PET O21 OBL -0.520000 15.9990 0 1785 J 2 PET O22 OSL -0.340000 15.9990 0 1786 J 2 PET C4 CTL2 -0.050000 12.0110 0 1787 J 2 PET H41 HAL2 0.090000 1.0080 0 1788 J 2 PET H42 HAL2 0.090000 1.0080 0 1789 J 3 PET CD1 CAP -0.115000 12.0110 0 1790 J 3 PET HD1 HP 0.115000 1.0080 0 1791 J 3 PET CE1 CAP -0.115000 12.0110 0 1792 J 3 PET HE1 HP 0.115000 1.0080 0 1793 J 3 PET CD2 CAP -0.115000 12.0110 0 1794 J 3 PET HD2 HP 0.115000 1.0080 0 1795 J 3 PET CE2 CAP -0.115000 12.0110 0 1796 J 3 PET HE2 HP 0.115000 1.0080 0 1797 J 3 PET CG CAP 0.100000 12.0110 0 1798 J 3 PET C1 CL 0.630000 12.0110 0 1799 J 3 PET O11 OBL -0.520000 15.9990 0 1800 J 3 PET O12 OSL -0.340000 15.9990 0 1801 J 3 PET C3 CTL2 -0.050000 12.0110 0 1802 J 3 PET H31 HAL2 0.090000 1.0080 0 1803 J 3 PET H32 HAL2 0.090000 1.0080 0 1804 J 3 PET CZ CAP 0.100000 12.0110 0 1805 J 3 PET C2 CL 0.630000 12.0110 0 1806 J 3 PET O21 OBL -0.520000 15.9990 0 1807 J 3 PET O22 OSL -0.340000 15.9990 0 1808 J 3 PET C4 CTL2 -0.050000 12.0110 0 1809 J 3 PET H41 HAL2 0.090000 1.0080 0 1810 J 3 PET H42 HAL2 0.090000 1.0080 0 1811 J 4 PET CD1 CAP -0.115000 12.0110 0 1812 J 4 PET HD1 HP 0.115000 1.0080 0 1813 J 4 PET CE1 CAP -0.115000 12.0110 0 1814 J 4 PET HE1 HP 0.115000 1.0080 0 1815 J 4 PET CD2 CAP -0.115000 12.0110 0 1816 J 4 PET HD2 HP 0.115000 1.0080 0 1817 J 4 PET CE2 CAP -0.115000 12.0110 0 1818 J 4 PET HE2 HP 0.115000 1.0080 0 1819 J 4 PET CG CAP 0.100000 12.0110 0 1820 J 4 PET C1 CL 0.630000 12.0110 0 1821 J 4 PET O11 OBL -0.520000 15.9990 0 1822 J 4 PET O12 OSL -0.340000 15.9990 0 1823 J 4 PET C3 CTL2 -0.050000 12.0110 0 1824 J 4 PET H31 HAL2 0.090000 1.0080 0 1825 J 4 PET H32 HAL2 0.090000 1.0080 0 1826 J 4 PET CZ CAP 0.100000 12.0110 0 1827 J 4 PET C2 CL 0.630000 12.0110 0 1828 J 4 PET O21 OBL -0.520000 15.9990 0 1829 J 4 PET O22 OSL -0.340000 15.9990 0 1830 J 4 PET C4 CTL2 -0.050000 12.0110 0 1831 J 4 PET H41 HAL2 0.090000 1.0080 0 1832 J 4 PET H42 HAL2 0.090000 1.0080 0 1833 J 5 PET CD1 CAP -0.115000 12.0110 0 1834 J 5 PET HD1 HP 0.115000 1.0080 0 1835 J 5 PET CE1 CAP -0.115000 12.0110 0 1836 J 5 PET HE1 HP 0.115000 1.0080 0 1837 J 5 PET CD2 CAP -0.115000 12.0110 0 1838 J 5 PET HD2 HP 0.115000 1.0080 0 1839 J 5 PET CE2 CAP -0.115000 12.0110 0 1840 J 5 PET HE2 HP 0.115000 1.0080 0 1841 J 5 PET CG CAP 0.100000 12.0110 0 1842 J 5 PET C1 CL 0.630000 12.0110 0 1843 J 5 PET O11 OBL -0.520000 15.9990 0 1844 J 5 PET O12 OSL -0.340000 15.9990 0 1845 J 5 PET C3 CTL2 -0.050000 12.0110 0 1846 J 5 PET H31 HAL2 0.090000 1.0080 0 1847 J 5 PET H32 HAL2 0.090000 1.0080 0 1848 J 5 PET CZ CAP 0.100000 12.0110 0 1849 J 5 PET C2 CL 0.630000 12.0110 0 1850 J 5 PET O21 OBL -0.520000 15.9990 0 1851 J 5 PET O22 OSL -0.340000 15.9990 0 1852 J 5 PET C4 CTL2 -0.050000 12.0110 0 1853 J 5 PET H41 HAL2 0.090000 1.0080 0 1854 J 5 PET H42 HAL2 0.090000 1.0080 0 1855 J 6 PET CD1 CAP -0.115000 12.0110 0 1856 J 6 PET HD1 HP 0.115000 1.0080 0 1857 J 6 PET CE1 CAP -0.115000 12.0110 0 1858 J 6 PET HE1 HP 0.115000 1.0080 0 1859 J 6 PET CD2 CAP -0.115000 12.0110 0 1860 J 6 PET HD2 HP 0.115000 1.0080 0 1861 J 6 PET CE2 CAP -0.115000 12.0110 0 1862 J 6 PET HE2 HP 0.115000 1.0080 0 1863 J 6 PET CG CAP 0.100000 12.0110 0 1864 J 6 PET C1 CL 0.630000 12.0110 0 1865 J 6 PET O11 OBL -0.520000 15.9990 0 1866 J 6 PET O12 OSL -0.340000 15.9990 0 1867 J 6 PET C3 CTL2 -0.050000 12.0110 0 1868 J 6 PET H31 HAL2 0.090000 1.0080 0 1869 J 6 PET H32 HAL2 0.090000 1.0080 0 1870 J 6 PET CZ CAP 0.100000 12.0110 0 1871 J 6 PET C2 CL 0.630000 12.0110 0 1872 J 6 PET O21 OBL -0.520000 15.9990 0 1873 J 6 PET O22 OSL -0.340000 15.9990 0 1874 J 6 PET C4 CTL2 -0.050000 12.0110 0 1875 J 6 PET H41 HAL2 0.090000 1.0080 0 1876 J 6 PET H42 HAL2 0.090000 1.0080 0 1877 J 7 PET CD1 CAP -0.115000 12.0110 0 1878 J 7 PET HD1 HP 0.115000 1.0080 0 1879 J 7 PET CE1 CAP -0.115000 12.0110 0 1880 J 7 PET HE1 HP 0.115000 1.0080 0 1881 J 7 PET CD2 CAP -0.115000 12.0110 0 1882 J 7 PET HD2 HP 0.115000 1.0080 0 1883 J 7 PET CE2 CAP -0.115000 12.0110 0 1884 J 7 PET HE2 HP 0.115000 1.0080 0 1885 J 7 PET CG CAP 0.100000 12.0110 0 1886 J 7 PET C1 CL 0.630000 12.0110 0 1887 J 7 PET O11 OBL -0.520000 15.9990 0 1888 J 7 PET O12 OSL -0.340000 15.9990 0 1889 J 7 PET C3 CTL2 -0.050000 12.0110 0 1890 J 7 PET H31 HAL2 0.090000 1.0080 0 1891 J 7 PET H32 HAL2 0.090000 1.0080 0 1892 J 7 PET CZ CAP 0.100000 12.0110 0 1893 J 7 PET C2 CL 0.630000 12.0110 0 1894 J 7 PET O21 OBL -0.520000 15.9990 0 1895 J 7 PET O22 OSL -0.340000 15.9990 0 1896 J 7 PET C4 CTL2 -0.050000 12.0110 0 1897 J 7 PET H41 HAL2 0.090000 1.0080 0 1898 J 7 PET H42 HAL2 0.090000 1.0080 0 1899 J 8 PET CD1 CAP -0.115000 12.0110 0 1900 J 8 PET HD1 HP 0.115000 1.0080 0 1901 J 8 PET CE1 CAP -0.115000 12.0110 0 1902 J 8 PET HE1 HP 0.115000 1.0080 0 1903 J 8 PET CD2 CAP -0.115000 12.0110 0 1904 J 8 PET HD2 HP 0.115000 1.0080 0 1905 J 8 PET CE2 CAP -0.115000 12.0110 0 1906 J 8 PET HE2 HP 0.115000 1.0080 0 1907 J 8 PET CG CAP 0.100000 12.0110 0 1908 J 8 PET C1 CL 0.630000 12.0110 0 1909 J 8 PET O11 OBL -0.520000 15.9990 0 1910 J 8 PET O12 OSL -0.340000 15.9990 0 1911 J 8 PET C3 CTL2 -0.050000 12.0110 0 1912 J 8 PET H31 HAL2 0.090000 1.0080 0 1913 J 8 PET H32 HAL2 0.090000 1.0080 0 1914 J 8 PET CZ CAP 0.100000 12.0110 0 1915 J 8 PET C2 CL 0.630000 12.0110 0 1916 J 8 PET O21 OBL -0.520000 15.9990 0 1917 J 8 PET O22 OSL -0.340000 15.9990 0 1918 J 8 PET C4 CTL2 -0.050000 12.0110 0 1919 J 8 PET H41 HAL2 0.090000 1.0080 0 1920 J 8 PET H42 HAL2 0.090000 1.0080 0 1921 J 9 PET C1 CD 0.750000 12.0110 0 1922 J 9 PET O11 OB -0.550000 15.9990 0 1923 J 9 PET O12 OH1 -0.610000 15.9990 0 1924 J 9 PET CG CAP -0.030000 12.0110 0 1925 J 9 PET H12 H 0.440000 1.0080 0 1926 J 9 PET CD1 CAP -0.115000 12.0110 0 1927 J 9 PET HD1 HP 0.115000 1.0080 0 1928 J 9 PET CE1 CAP -0.115000 12.0110 0 1929 J 9 PET HE1 HP 0.115000 1.0080 0 1930 J 9 PET CD2 CAP -0.115000 12.0110 0 1931 J 9 PET HD2 HP 0.115000 1.0080 0 1932 J 9 PET CE2 CAP -0.115000 12.0110 0 1933 J 9 PET HE2 HP 0.115000 1.0080 0 1934 J 9 PET CZ CAP 0.100000 12.0110 0 1935 J 9 PET C2 CL 0.630000 12.0110 0 1936 J 9 PET O21 OBL -0.520000 15.9990 0 1937 J 9 PET O22 OSL -0.340000 15.9990 0 1938 J 9 PET C4 CTL2 -0.050000 12.0110 0 1939 J 9 PET H41 HAL2 0.090000 1.0080 0 1940 J 9 PET H42 HAL2 0.090000 1.0080 0 1941 K 1 PET C2 CD 0.750000 12.0110 0 1942 K 1 PET O21 OB -0.550000 15.9990 0 1943 K 1 PET O22 OH1 -0.610000 15.9990 0 1944 K 1 PET CZ CAP -0.030000 12.0110 0 1945 K 1 PET H22 H 0.440000 1.0080 0 1946 K 1 PET CD1 CAP -0.115000 12.0110 0 1947 K 1 PET HD1 HP 0.115000 1.0080 0 1948 K 1 PET CE1 CAP -0.115000 12.0110 0 1949 K 1 PET HE1 HP 0.115000 1.0080 0 1950 K 1 PET CD2 CAP -0.115000 12.0110 0 1951 K 1 PET HD2 HP 0.115000 1.0080 0 1952 K 1 PET CE2 CAP -0.115000 12.0110 0 1953 K 1 PET HE2 HP 0.115000 1.0080 0 1954 K 1 PET CG CAP 0.100000 12.0110 0 1955 K 1 PET C1 CL 0.630000 12.0110 0 1956 K 1 PET O11 OBL -0.520000 15.9990 0 1957 K 1 PET O12 OSL -0.340000 15.9990 0 1958 K 1 PET C3 CTL2 -0.050000 12.0110 0 1959 K 1 PET H31 HAL2 0.090000 1.0080 0 1960 K 1 PET H32 HAL2 0.090000 1.0080 0 1961 K 2 PET CD1 CAP -0.115000 12.0110 0 1962 K 2 PET HD1 HP 0.115000 1.0080 0 1963 K 2 PET CE1 CAP -0.115000 12.0110 0 1964 K 2 PET HE1 HP 0.115000 1.0080 0 1965 K 2 PET CD2 CAP -0.115000 12.0110 0 1966 K 2 PET HD2 HP 0.115000 1.0080 0 1967 K 2 PET CE2 CAP -0.115000 12.0110 0 1968 K 2 PET HE2 HP 0.115000 1.0080 0 1969 K 2 PET CG CAP 0.100000 12.0110 0 1970 K 2 PET C1 CL 0.630000 12.0110 0 1971 K 2 PET O11 OBL -0.520000 15.9990 0 1972 K 2 PET O12 OSL -0.340000 15.9990 0 1973 K 2 PET C3 CTL2 -0.050000 12.0110 0 1974 K 2 PET H31 HAL2 0.090000 1.0080 0 1975 K 2 PET H32 HAL2 0.090000 1.0080 0 1976 K 2 PET CZ CAP 0.100000 12.0110 0 1977 K 2 PET C2 CL 0.630000 12.0110 0 1978 K 2 PET O21 OBL -0.520000 15.9990 0 1979 K 2 PET O22 OSL -0.340000 15.9990 0 1980 K 2 PET C4 CTL2 -0.050000 12.0110 0 1981 K 2 PET H41 HAL2 0.090000 1.0080 0 1982 K 2 PET H42 HAL2 0.090000 1.0080 0 1983 K 3 PET CD1 CAP -0.115000 12.0110 0 1984 K 3 PET HD1 HP 0.115000 1.0080 0 1985 K 3 PET CE1 CAP -0.115000 12.0110 0 1986 K 3 PET HE1 HP 0.115000 1.0080 0 1987 K 3 PET CD2 CAP -0.115000 12.0110 0 1988 K 3 PET HD2 HP 0.115000 1.0080 0 1989 K 3 PET CE2 CAP -0.115000 12.0110 0 1990 K 3 PET HE2 HP 0.115000 1.0080 0 1991 K 3 PET CG CAP 0.100000 12.0110 0 1992 K 3 PET C1 CL 0.630000 12.0110 0 1993 K 3 PET O11 OBL -0.520000 15.9990 0 1994 K 3 PET O12 OSL -0.340000 15.9990 0 1995 K 3 PET C3 CTL2 -0.050000 12.0110 0 1996 K 3 PET H31 HAL2 0.090000 1.0080 0 1997 K 3 PET H32 HAL2 0.090000 1.0080 0 1998 K 3 PET CZ CAP 0.100000 12.0110 0 1999 K 3 PET C2 CL 0.630000 12.0110 0 2000 K 3 PET O21 OBL -0.520000 15.9990 0 2001 K 3 PET O22 OSL -0.340000 15.9990 0 2002 K 3 PET C4 CTL2 -0.050000 12.0110 0 2003 K 3 PET H41 HAL2 0.090000 1.0080 0 2004 K 3 PET H42 HAL2 0.090000 1.0080 0 2005 K 4 PET CD1 CAP -0.115000 12.0110 0 2006 K 4 PET HD1 HP 0.115000 1.0080 0 2007 K 4 PET CE1 CAP -0.115000 12.0110 0 2008 K 4 PET HE1 HP 0.115000 1.0080 0 2009 K 4 PET CD2 CAP -0.115000 12.0110 0 2010 K 4 PET HD2 HP 0.115000 1.0080 0 2011 K 4 PET CE2 CAP -0.115000 12.0110 0 2012 K 4 PET HE2 HP 0.115000 1.0080 0 2013 K 4 PET CG CAP 0.100000 12.0110 0 2014 K 4 PET C1 CL 0.630000 12.0110 0 2015 K 4 PET O11 OBL -0.520000 15.9990 0 2016 K 4 PET O12 OSL -0.340000 15.9990 0 2017 K 4 PET C3 CTL2 -0.050000 12.0110 0 2018 K 4 PET H31 HAL2 0.090000 1.0080 0 2019 K 4 PET H32 HAL2 0.090000 1.0080 0 2020 K 4 PET CZ CAP 0.100000 12.0110 0 2021 K 4 PET C2 CL 0.630000 12.0110 0 2022 K 4 PET O21 OBL -0.520000 15.9990 0 2023 K 4 PET O22 OSL -0.340000 15.9990 0 2024 K 4 PET C4 CTL2 -0.050000 12.0110 0 2025 K 4 PET H41 HAL2 0.090000 1.0080 0 2026 K 4 PET H42 HAL2 0.090000 1.0080 0 2027 K 5 PET CD1 CAP -0.115000 12.0110 0 2028 K 5 PET HD1 HP 0.115000 1.0080 0 2029 K 5 PET CE1 CAP -0.115000 12.0110 0 2030 K 5 PET HE1 HP 0.115000 1.0080 0 2031 K 5 PET CD2 CAP -0.115000 12.0110 0 2032 K 5 PET HD2 HP 0.115000 1.0080 0 2033 K 5 PET CE2 CAP -0.115000 12.0110 0 2034 K 5 PET HE2 HP 0.115000 1.0080 0 2035 K 5 PET CG CAP 0.100000 12.0110 0 2036 K 5 PET C1 CL 0.630000 12.0110 0 2037 K 5 PET O11 OBL -0.520000 15.9990 0 2038 K 5 PET O12 OSL -0.340000 15.9990 0 2039 K 5 PET C3 CTL2 -0.050000 12.0110 0 2040 K 5 PET H31 HAL2 0.090000 1.0080 0 2041 K 5 PET H32 HAL2 0.090000 1.0080 0 2042 K 5 PET CZ CAP 0.100000 12.0110 0 2043 K 5 PET C2 CL 0.630000 12.0110 0 2044 K 5 PET O21 OBL -0.520000 15.9990 0 2045 K 5 PET O22 OSL -0.340000 15.9990 0 2046 K 5 PET C4 CTL2 -0.050000 12.0110 0 2047 K 5 PET H41 HAL2 0.090000 1.0080 0 2048 K 5 PET H42 HAL2 0.090000 1.0080 0 2049 K 6 PET CD1 CAP -0.115000 12.0110 0 2050 K 6 PET HD1 HP 0.115000 1.0080 0 2051 K 6 PET CE1 CAP -0.115000 12.0110 0 2052 K 6 PET HE1 HP 0.115000 1.0080 0 2053 K 6 PET CD2 CAP -0.115000 12.0110 0 2054 K 6 PET HD2 HP 0.115000 1.0080 0 2055 K 6 PET CE2 CAP -0.115000 12.0110 0 2056 K 6 PET HE2 HP 0.115000 1.0080 0 2057 K 6 PET CG CAP 0.100000 12.0110 0 2058 K 6 PET C1 CL 0.630000 12.0110 0 2059 K 6 PET O11 OBL -0.520000 15.9990 0 2060 K 6 PET O12 OSL -0.340000 15.9990 0 2061 K 6 PET C3 CTL2 -0.050000 12.0110 0 2062 K 6 PET H31 HAL2 0.090000 1.0080 0 2063 K 6 PET H32 HAL2 0.090000 1.0080 0 2064 K 6 PET CZ CAP 0.100000 12.0110 0 2065 K 6 PET C2 CL 0.630000 12.0110 0 2066 K 6 PET O21 OBL -0.520000 15.9990 0 2067 K 6 PET O22 OSL -0.340000 15.9990 0 2068 K 6 PET C4 CTL2 -0.050000 12.0110 0 2069 K 6 PET H41 HAL2 0.090000 1.0080 0 2070 K 6 PET H42 HAL2 0.090000 1.0080 0 2071 K 7 PET CD1 CAP -0.115000 12.0110 0 2072 K 7 PET HD1 HP 0.115000 1.0080 0 2073 K 7 PET CE1 CAP -0.115000 12.0110 0 2074 K 7 PET HE1 HP 0.115000 1.0080 0 2075 K 7 PET CD2 CAP -0.115000 12.0110 0 2076 K 7 PET HD2 HP 0.115000 1.0080 0 2077 K 7 PET CE2 CAP -0.115000 12.0110 0 2078 K 7 PET HE2 HP 0.115000 1.0080 0 2079 K 7 PET CG CAP 0.100000 12.0110 0 2080 K 7 PET C1 CL 0.630000 12.0110 0 2081 K 7 PET O11 OBL -0.520000 15.9990 0 2082 K 7 PET O12 OSL -0.340000 15.9990 0 2083 K 7 PET C3 CTL2 -0.050000 12.0110 0 2084 K 7 PET H31 HAL2 0.090000 1.0080 0 2085 K 7 PET H32 HAL2 0.090000 1.0080 0 2086 K 7 PET CZ CAP 0.100000 12.0110 0 2087 K 7 PET C2 CL 0.630000 12.0110 0 2088 K 7 PET O21 OBL -0.520000 15.9990 0 2089 K 7 PET O22 OSL -0.340000 15.9990 0 2090 K 7 PET C4 CTL2 -0.050000 12.0110 0 2091 K 7 PET H41 HAL2 0.090000 1.0080 0 2092 K 7 PET H42 HAL2 0.090000 1.0080 0 2093 K 8 PET CD1 CAP -0.115000 12.0110 0 2094 K 8 PET HD1 HP 0.115000 1.0080 0 2095 K 8 PET CE1 CAP -0.115000 12.0110 0 2096 K 8 PET HE1 HP 0.115000 1.0080 0 2097 K 8 PET CD2 CAP -0.115000 12.0110 0 2098 K 8 PET HD2 HP 0.115000 1.0080 0 2099 K 8 PET CE2 CAP -0.115000 12.0110 0 2100 K 8 PET HE2 HP 0.115000 1.0080 0 2101 K 8 PET CG CAP 0.100000 12.0110 0 2102 K 8 PET C1 CL 0.630000 12.0110 0 2103 K 8 PET O11 OBL -0.520000 15.9990 0 2104 K 8 PET O12 OSL -0.340000 15.9990 0 2105 K 8 PET C3 CTL2 -0.050000 12.0110 0 2106 K 8 PET H31 HAL2 0.090000 1.0080 0 2107 K 8 PET H32 HAL2 0.090000 1.0080 0 2108 K 8 PET CZ CAP 0.100000 12.0110 0 2109 K 8 PET C2 CL 0.630000 12.0110 0 2110 K 8 PET O21 OBL -0.520000 15.9990 0 2111 K 8 PET O22 OSL -0.340000 15.9990 0 2112 K 8 PET C4 CTL2 -0.050000 12.0110 0 2113 K 8 PET H41 HAL2 0.090000 1.0080 0 2114 K 8 PET H42 HAL2 0.090000 1.0080 0 2115 K 9 PET C1 CD 0.750000 12.0110 0 2116 K 9 PET O11 OB -0.550000 15.9990 0 2117 K 9 PET O12 OH1 -0.610000 15.9990 0 2118 K 9 PET CG CAP -0.030000 12.0110 0 2119 K 9 PET H12 H 0.440000 1.0080 0 2120 K 9 PET CD1 CAP -0.115000 12.0110 0 2121 K 9 PET HD1 HP 0.115000 1.0080 0 2122 K 9 PET CE1 CAP -0.115000 12.0110 0 2123 K 9 PET HE1 HP 0.115000 1.0080 0 2124 K 9 PET CD2 CAP -0.115000 12.0110 0 2125 K 9 PET HD2 HP 0.115000 1.0080 0 2126 K 9 PET CE2 CAP -0.115000 12.0110 0 2127 K 9 PET HE2 HP 0.115000 1.0080 0 2128 K 9 PET CZ CAP 0.100000 12.0110 0 2129 K 9 PET C2 CL 0.630000 12.0110 0 2130 K 9 PET O21 OBL -0.520000 15.9990 0 2131 K 9 PET O22 OSL -0.340000 15.9990 0 2132 K 9 PET C4 CTL2 -0.050000 12.0110 0 2133 K 9 PET H41 HAL2 0.090000 1.0080 0 2134 K 9 PET H42 HAL2 0.090000 1.0080 0 2135 L 1 PET C2 CD 0.750000 12.0110 0 2136 L 1 PET O21 OB -0.550000 15.9990 0 2137 L 1 PET O22 OH1 -0.610000 15.9990 0 2138 L 1 PET CZ CAP -0.030000 12.0110 0 2139 L 1 PET H22 H 0.440000 1.0080 0 2140 L 1 PET CD1 CAP -0.115000 12.0110 0 2141 L 1 PET HD1 HP 0.115000 1.0080 0 2142 L 1 PET CE1 CAP -0.115000 12.0110 0 2143 L 1 PET HE1 HP 0.115000 1.0080 0 2144 L 1 PET CD2 CAP -0.115000 12.0110 0 2145 L 1 PET HD2 HP 0.115000 1.0080 0 2146 L 1 PET CE2 CAP -0.115000 12.0110 0 2147 L 1 PET HE2 HP 0.115000 1.0080 0 2148 L 1 PET CG CAP 0.100000 12.0110 0 2149 L 1 PET C1 CL 0.630000 12.0110 0 2150 L 1 PET O11 OBL -0.520000 15.9990 0 2151 L 1 PET O12 OSL -0.340000 15.9990 0 2152 L 1 PET C3 CTL2 -0.050000 12.0110 0 2153 L 1 PET H31 HAL2 0.090000 1.0080 0 2154 L 1 PET H32 HAL2 0.090000 1.0080 0 2155 L 2 PET CD1 CAP -0.115000 12.0110 0 2156 L 2 PET HD1 HP 0.115000 1.0080 0 2157 L 2 PET CE1 CAP -0.115000 12.0110 0 2158 L 2 PET HE1 HP 0.115000 1.0080 0 2159 L 2 PET CD2 CAP -0.115000 12.0110 0 2160 L 2 PET HD2 HP 0.115000 1.0080 0 2161 L 2 PET CE2 CAP -0.115000 12.0110 0 2162 L 2 PET HE2 HP 0.115000 1.0080 0 2163 L 2 PET CG CAP 0.100000 12.0110 0 2164 L 2 PET C1 CL 0.630000 12.0110 0 2165 L 2 PET O11 OBL -0.520000 15.9990 0 2166 L 2 PET O12 OSL -0.340000 15.9990 0 2167 L 2 PET C3 CTL2 -0.050000 12.0110 0 2168 L 2 PET H31 HAL2 0.090000 1.0080 0 2169 L 2 PET H32 HAL2 0.090000 1.0080 0 2170 L 2 PET CZ CAP 0.100000 12.0110 0 2171 L 2 PET C2 CL 0.630000 12.0110 0 2172 L 2 PET O21 OBL -0.520000 15.9990 0 2173 L 2 PET O22 OSL -0.340000 15.9990 0 2174 L 2 PET C4 CTL2 -0.050000 12.0110 0 2175 L 2 PET H41 HAL2 0.090000 1.0080 0 2176 L 2 PET H42 HAL2 0.090000 1.0080 0 2177 L 3 PET CD1 CAP -0.115000 12.0110 0 2178 L 3 PET HD1 HP 0.115000 1.0080 0 2179 L 3 PET CE1 CAP -0.115000 12.0110 0 2180 L 3 PET HE1 HP 0.115000 1.0080 0 2181 L 3 PET CD2 CAP -0.115000 12.0110 0 2182 L 3 PET HD2 HP 0.115000 1.0080 0 2183 L 3 PET CE2 CAP -0.115000 12.0110 0 2184 L 3 PET HE2 HP 0.115000 1.0080 0 2185 L 3 PET CG CAP 0.100000 12.0110 0 2186 L 3 PET C1 CL 0.630000 12.0110 0 2187 L 3 PET O11 OBL -0.520000 15.9990 0 2188 L 3 PET O12 OSL -0.340000 15.9990 0 2189 L 3 PET C3 CTL2 -0.050000 12.0110 0 2190 L 3 PET H31 HAL2 0.090000 1.0080 0 2191 L 3 PET H32 HAL2 0.090000 1.0080 0 2192 L 3 PET CZ CAP 0.100000 12.0110 0 2193 L 3 PET C2 CL 0.630000 12.0110 0 2194 L 3 PET O21 OBL -0.520000 15.9990 0 2195 L 3 PET O22 OSL -0.340000 15.9990 0 2196 L 3 PET C4 CTL2 -0.050000 12.0110 0 2197 L 3 PET H41 HAL2 0.090000 1.0080 0 2198 L 3 PET H42 HAL2 0.090000 1.0080 0 2199 L 4 PET CD1 CAP -0.115000 12.0110 0 2200 L 4 PET HD1 HP 0.115000 1.0080 0 2201 L 4 PET CE1 CAP -0.115000 12.0110 0 2202 L 4 PET HE1 HP 0.115000 1.0080 0 2203 L 4 PET CD2 CAP -0.115000 12.0110 0 2204 L 4 PET HD2 HP 0.115000 1.0080 0 2205 L 4 PET CE2 CAP -0.115000 12.0110 0 2206 L 4 PET HE2 HP 0.115000 1.0080 0 2207 L 4 PET CG CAP 0.100000 12.0110 0 2208 L 4 PET C1 CL 0.630000 12.0110 0 2209 L 4 PET O11 OBL -0.520000 15.9990 0 2210 L 4 PET O12 OSL -0.340000 15.9990 0 2211 L 4 PET C3 CTL2 -0.050000 12.0110 0 2212 L 4 PET H31 HAL2 0.090000 1.0080 0 2213 L 4 PET H32 HAL2 0.090000 1.0080 0 2214 L 4 PET CZ CAP 0.100000 12.0110 0 2215 L 4 PET C2 CL 0.630000 12.0110 0 2216 L 4 PET O21 OBL -0.520000 15.9990 0 2217 L 4 PET O22 OSL -0.340000 15.9990 0 2218 L 4 PET C4 CTL2 -0.050000 12.0110 0 2219 L 4 PET H41 HAL2 0.090000 1.0080 0 2220 L 4 PET H42 HAL2 0.090000 1.0080 0 2221 L 5 PET CD1 CAP -0.115000 12.0110 0 2222 L 5 PET HD1 HP 0.115000 1.0080 0 2223 L 5 PET CE1 CAP -0.115000 12.0110 0 2224 L 5 PET HE1 HP 0.115000 1.0080 0 2225 L 5 PET CD2 CAP -0.115000 12.0110 0 2226 L 5 PET HD2 HP 0.115000 1.0080 0 2227 L 5 PET CE2 CAP -0.115000 12.0110 0 2228 L 5 PET HE2 HP 0.115000 1.0080 0 2229 L 5 PET CG CAP 0.100000 12.0110 0 2230 L 5 PET C1 CL 0.630000 12.0110 0 2231 L 5 PET O11 OBL -0.520000 15.9990 0 2232 L 5 PET O12 OSL -0.340000 15.9990 0 2233 L 5 PET C3 CTL2 -0.050000 12.0110 0 2234 L 5 PET H31 HAL2 0.090000 1.0080 0 2235 L 5 PET H32 HAL2 0.090000 1.0080 0 2236 L 5 PET CZ CAP 0.100000 12.0110 0 2237 L 5 PET C2 CL 0.630000 12.0110 0 2238 L 5 PET O21 OBL -0.520000 15.9990 0 2239 L 5 PET O22 OSL -0.340000 15.9990 0 2240 L 5 PET C4 CTL2 -0.050000 12.0110 0 2241 L 5 PET H41 HAL2 0.090000 1.0080 0 2242 L 5 PET H42 HAL2 0.090000 1.0080 0 2243 L 6 PET CD1 CAP -0.115000 12.0110 0 2244 L 6 PET HD1 HP 0.115000 1.0080 0 2245 L 6 PET CE1 CAP -0.115000 12.0110 0 2246 L 6 PET HE1 HP 0.115000 1.0080 0 2247 L 6 PET CD2 CAP -0.115000 12.0110 0 2248 L 6 PET HD2 HP 0.115000 1.0080 0 2249 L 6 PET CE2 CAP -0.115000 12.0110 0 2250 L 6 PET HE2 HP 0.115000 1.0080 0 2251 L 6 PET CG CAP 0.100000 12.0110 0 2252 L 6 PET C1 CL 0.630000 12.0110 0 2253 L 6 PET O11 OBL -0.520000 15.9990 0 2254 L 6 PET O12 OSL -0.340000 15.9990 0 2255 L 6 PET C3 CTL2 -0.050000 12.0110 0 2256 L 6 PET H31 HAL2 0.090000 1.0080 0 2257 L 6 PET H32 HAL2 0.090000 1.0080 0 2258 L 6 PET CZ CAP 0.100000 12.0110 0 2259 L 6 PET C2 CL 0.630000 12.0110 0 2260 L 6 PET O21 OBL -0.520000 15.9990 0 2261 L 6 PET O22 OSL -0.340000 15.9990 0 2262 L 6 PET C4 CTL2 -0.050000 12.0110 0 2263 L 6 PET H41 HAL2 0.090000 1.0080 0 2264 L 6 PET H42 HAL2 0.090000 1.0080 0 2265 L 7 PET CD1 CAP -0.115000 12.0110 0 2266 L 7 PET HD1 HP 0.115000 1.0080 0 2267 L 7 PET CE1 CAP -0.115000 12.0110 0 2268 L 7 PET HE1 HP 0.115000 1.0080 0 2269 L 7 PET CD2 CAP -0.115000 12.0110 0 2270 L 7 PET HD2 HP 0.115000 1.0080 0 2271 L 7 PET CE2 CAP -0.115000 12.0110 0 2272 L 7 PET HE2 HP 0.115000 1.0080 0 2273 L 7 PET CG CAP 0.100000 12.0110 0 2274 L 7 PET C1 CL 0.630000 12.0110 0 2275 L 7 PET O11 OBL -0.520000 15.9990 0 2276 L 7 PET O12 OSL -0.340000 15.9990 0 2277 L 7 PET C3 CTL2 -0.050000 12.0110 0 2278 L 7 PET H31 HAL2 0.090000 1.0080 0 2279 L 7 PET H32 HAL2 0.090000 1.0080 0 2280 L 7 PET CZ CAP 0.100000 12.0110 0 2281 L 7 PET C2 CL 0.630000 12.0110 0 2282 L 7 PET O21 OBL -0.520000 15.9990 0 2283 L 7 PET O22 OSL -0.340000 15.9990 0 2284 L 7 PET C4 CTL2 -0.050000 12.0110 0 2285 L 7 PET H41 HAL2 0.090000 1.0080 0 2286 L 7 PET H42 HAL2 0.090000 1.0080 0 2287 L 8 PET CD1 CAP -0.115000 12.0110 0 2288 L 8 PET HD1 HP 0.115000 1.0080 0 2289 L 8 PET CE1 CAP -0.115000 12.0110 0 2290 L 8 PET HE1 HP 0.115000 1.0080 0 2291 L 8 PET CD2 CAP -0.115000 12.0110 0 2292 L 8 PET HD2 HP 0.115000 1.0080 0 2293 L 8 PET CE2 CAP -0.115000 12.0110 0 2294 L 8 PET HE2 HP 0.115000 1.0080 0 2295 L 8 PET CG CAP 0.100000 12.0110 0 2296 L 8 PET C1 CL 0.630000 12.0110 0 2297 L 8 PET O11 OBL -0.520000 15.9990 0 2298 L 8 PET O12 OSL -0.340000 15.9990 0 2299 L 8 PET C3 CTL2 -0.050000 12.0110 0 2300 L 8 PET H31 HAL2 0.090000 1.0080 0 2301 L 8 PET H32 HAL2 0.090000 1.0080 0 2302 L 8 PET CZ CAP 0.100000 12.0110 0 2303 L 8 PET C2 CL 0.630000 12.0110 0 2304 L 8 PET O21 OBL -0.520000 15.9990 0 2305 L 8 PET O22 OSL -0.340000 15.9990 0 2306 L 8 PET C4 CTL2 -0.050000 12.0110 0 2307 L 8 PET H41 HAL2 0.090000 1.0080 0 2308 L 8 PET H42 HAL2 0.090000 1.0080 0 2309 L 9 PET C1 CD 0.750000 12.0110 0 2310 L 9 PET O11 OB -0.550000 15.9990 0 2311 L 9 PET O12 OH1 -0.610000 15.9990 0 2312 L 9 PET CG CAP -0.030000 12.0110 0 2313 L 9 PET H12 H 0.440000 1.0080 0 2314 L 9 PET CD1 CAP -0.115000 12.0110 0 2315 L 9 PET HD1 HP 0.115000 1.0080 0 2316 L 9 PET CE1 CAP -0.115000 12.0110 0 2317 L 9 PET HE1 HP 0.115000 1.0080 0 2318 L 9 PET CD2 CAP -0.115000 12.0110 0 2319 L 9 PET HD2 HP 0.115000 1.0080 0 2320 L 9 PET CE2 CAP -0.115000 12.0110 0 2321 L 9 PET HE2 HP 0.115000 1.0080 0 2322 L 9 PET CZ CAP 0.100000 12.0110 0 2323 L 9 PET C2 CL 0.630000 12.0110 0 2324 L 9 PET O21 OBL -0.520000 15.9990 0 2325 L 9 PET O22 OSL -0.340000 15.9990 0 2326 L 9 PET C4 CTL2 -0.050000 12.0110 0 2327 L 9 PET H41 HAL2 0.090000 1.0080 0 2328 L 9 PET H42 HAL2 0.090000 1.0080 0 2329 M 1 PET C2 CD 0.750000 12.0110 0 2330 M 1 PET O21 OB -0.550000 15.9990 0 2331 M 1 PET O22 OH1 -0.610000 15.9990 0 2332 M 1 PET CZ CAP -0.030000 12.0110 0 2333 M 1 PET H22 H 0.440000 1.0080 0 2334 M 1 PET CD1 CAP -0.115000 12.0110 0 2335 M 1 PET HD1 HP 0.115000 1.0080 0 2336 M 1 PET CE1 CAP -0.115000 12.0110 0 2337 M 1 PET HE1 HP 0.115000 1.0080 0 2338 M 1 PET CD2 CAP -0.115000 12.0110 0 2339 M 1 PET HD2 HP 0.115000 1.0080 0 2340 M 1 PET CE2 CAP -0.115000 12.0110 0 2341 M 1 PET HE2 HP 0.115000 1.0080 0 2342 M 1 PET CG CAP 0.100000 12.0110 0 2343 M 1 PET C1 CL 0.630000 12.0110 0 2344 M 1 PET O11 OBL -0.520000 15.9990 0 2345 M 1 PET O12 OSL -0.340000 15.9990 0 2346 M 1 PET C3 CTL2 -0.050000 12.0110 0 2347 M 1 PET H31 HAL2 0.090000 1.0080 0 2348 M 1 PET H32 HAL2 0.090000 1.0080 0 2349 M 2 PET CD1 CAP -0.115000 12.0110 0 2350 M 2 PET HD1 HP 0.115000 1.0080 0 2351 M 2 PET CE1 CAP -0.115000 12.0110 0 2352 M 2 PET HE1 HP 0.115000 1.0080 0 2353 M 2 PET CD2 CAP -0.115000 12.0110 0 2354 M 2 PET HD2 HP 0.115000 1.0080 0 2355 M 2 PET CE2 CAP -0.115000 12.0110 0 2356 M 2 PET HE2 HP 0.115000 1.0080 0 2357 M 2 PET CG CAP 0.100000 12.0110 0 2358 M 2 PET C1 CL 0.630000 12.0110 0 2359 M 2 PET O11 OBL -0.520000 15.9990 0 2360 M 2 PET O12 OSL -0.340000 15.9990 0 2361 M 2 PET C3 CTL2 -0.050000 12.0110 0 2362 M 2 PET H31 HAL2 0.090000 1.0080 0 2363 M 2 PET H32 HAL2 0.090000 1.0080 0 2364 M 2 PET CZ CAP 0.100000 12.0110 0 2365 M 2 PET C2 CL 0.630000 12.0110 0 2366 M 2 PET O21 OBL -0.520000 15.9990 0 2367 M 2 PET O22 OSL -0.340000 15.9990 0 2368 M 2 PET C4 CTL2 -0.050000 12.0110 0 2369 M 2 PET H41 HAL2 0.090000 1.0080 0 2370 M 2 PET H42 HAL2 0.090000 1.0080 0 2371 M 3 PET CD1 CAP -0.115000 12.0110 0 2372 M 3 PET HD1 HP 0.115000 1.0080 0 2373 M 3 PET CE1 CAP -0.115000 12.0110 0 2374 M 3 PET HE1 HP 0.115000 1.0080 0 2375 M 3 PET CD2 CAP -0.115000 12.0110 0 2376 M 3 PET HD2 HP 0.115000 1.0080 0 2377 M 3 PET CE2 CAP -0.115000 12.0110 0 2378 M 3 PET HE2 HP 0.115000 1.0080 0 2379 M 3 PET CG CAP 0.100000 12.0110 0 2380 M 3 PET C1 CL 0.630000 12.0110 0 2381 M 3 PET O11 OBL -0.520000 15.9990 0 2382 M 3 PET O12 OSL -0.340000 15.9990 0 2383 M 3 PET C3 CTL2 -0.050000 12.0110 0 2384 M 3 PET H31 HAL2 0.090000 1.0080 0 2385 M 3 PET H32 HAL2 0.090000 1.0080 0 2386 M 3 PET CZ CAP 0.100000 12.0110 0 2387 M 3 PET C2 CL 0.630000 12.0110 0 2388 M 3 PET O21 OBL -0.520000 15.9990 0 2389 M 3 PET O22 OSL -0.340000 15.9990 0 2390 M 3 PET C4 CTL2 -0.050000 12.0110 0 2391 M 3 PET H41 HAL2 0.090000 1.0080 0 2392 M 3 PET H42 HAL2 0.090000 1.0080 0 2393 M 4 PET CD1 CAP -0.115000 12.0110 0 2394 M 4 PET HD1 HP 0.115000 1.0080 0 2395 M 4 PET CE1 CAP -0.115000 12.0110 0 2396 M 4 PET HE1 HP 0.115000 1.0080 0 2397 M 4 PET CD2 CAP -0.115000 12.0110 0 2398 M 4 PET HD2 HP 0.115000 1.0080 0 2399 M 4 PET CE2 CAP -0.115000 12.0110 0 2400 M 4 PET HE2 HP 0.115000 1.0080 0 2401 M 4 PET CG CAP 0.100000 12.0110 0 2402 M 4 PET C1 CL 0.630000 12.0110 0 2403 M 4 PET O11 OBL -0.520000 15.9990 0 2404 M 4 PET O12 OSL -0.340000 15.9990 0 2405 M 4 PET C3 CTL2 -0.050000 12.0110 0 2406 M 4 PET H31 HAL2 0.090000 1.0080 0 2407 M 4 PET H32 HAL2 0.090000 1.0080 0 2408 M 4 PET CZ CAP 0.100000 12.0110 0 2409 M 4 PET C2 CL 0.630000 12.0110 0 2410 M 4 PET O21 OBL -0.520000 15.9990 0 2411 M 4 PET O22 OSL -0.340000 15.9990 0 2412 M 4 PET C4 CTL2 -0.050000 12.0110 0 2413 M 4 PET H41 HAL2 0.090000 1.0080 0 2414 M 4 PET H42 HAL2 0.090000 1.0080 0 2415 M 5 PET CD1 CAP -0.115000 12.0110 0 2416 M 5 PET HD1 HP 0.115000 1.0080 0 2417 M 5 PET CE1 CAP -0.115000 12.0110 0 2418 M 5 PET HE1 HP 0.115000 1.0080 0 2419 M 5 PET CD2 CAP -0.115000 12.0110 0 2420 M 5 PET HD2 HP 0.115000 1.0080 0 2421 M 5 PET CE2 CAP -0.115000 12.0110 0 2422 M 5 PET HE2 HP 0.115000 1.0080 0 2423 M 5 PET CG CAP 0.100000 12.0110 0 2424 M 5 PET C1 CL 0.630000 12.0110 0 2425 M 5 PET O11 OBL -0.520000 15.9990 0 2426 M 5 PET O12 OSL -0.340000 15.9990 0 2427 M 5 PET C3 CTL2 -0.050000 12.0110 0 2428 M 5 PET H31 HAL2 0.090000 1.0080 0 2429 M 5 PET H32 HAL2 0.090000 1.0080 0 2430 M 5 PET CZ CAP 0.100000 12.0110 0 2431 M 5 PET C2 CL 0.630000 12.0110 0 2432 M 5 PET O21 OBL -0.520000 15.9990 0 2433 M 5 PET O22 OSL -0.340000 15.9990 0 2434 M 5 PET C4 CTL2 -0.050000 12.0110 0 2435 M 5 PET H41 HAL2 0.090000 1.0080 0 2436 M 5 PET H42 HAL2 0.090000 1.0080 0 2437 M 6 PET CD1 CAP -0.115000 12.0110 0 2438 M 6 PET HD1 HP 0.115000 1.0080 0 2439 M 6 PET CE1 CAP -0.115000 12.0110 0 2440 M 6 PET HE1 HP 0.115000 1.0080 0 2441 M 6 PET CD2 CAP -0.115000 12.0110 0 2442 M 6 PET HD2 HP 0.115000 1.0080 0 2443 M 6 PET CE2 CAP -0.115000 12.0110 0 2444 M 6 PET HE2 HP 0.115000 1.0080 0 2445 M 6 PET CG CAP 0.100000 12.0110 0 2446 M 6 PET C1 CL 0.630000 12.0110 0 2447 M 6 PET O11 OBL -0.520000 15.9990 0 2448 M 6 PET O12 OSL -0.340000 15.9990 0 2449 M 6 PET C3 CTL2 -0.050000 12.0110 0 2450 M 6 PET H31 HAL2 0.090000 1.0080 0 2451 M 6 PET H32 HAL2 0.090000 1.0080 0 2452 M 6 PET CZ CAP 0.100000 12.0110 0 2453 M 6 PET C2 CL 0.630000 12.0110 0 2454 M 6 PET O21 OBL -0.520000 15.9990 0 2455 M 6 PET O22 OSL -0.340000 15.9990 0 2456 M 6 PET C4 CTL2 -0.050000 12.0110 0 2457 M 6 PET H41 HAL2 0.090000 1.0080 0 2458 M 6 PET H42 HAL2 0.090000 1.0080 0 2459 M 7 PET CD1 CAP -0.115000 12.0110 0 2460 M 7 PET HD1 HP 0.115000 1.0080 0 2461 M 7 PET CE1 CAP -0.115000 12.0110 0 2462 M 7 PET HE1 HP 0.115000 1.0080 0 2463 M 7 PET CD2 CAP -0.115000 12.0110 0 2464 M 7 PET HD2 HP 0.115000 1.0080 0 2465 M 7 PET CE2 CAP -0.115000 12.0110 0 2466 M 7 PET HE2 HP 0.115000 1.0080 0 2467 M 7 PET CG CAP 0.100000 12.0110 0 2468 M 7 PET C1 CL 0.630000 12.0110 0 2469 M 7 PET O11 OBL -0.520000 15.9990 0 2470 M 7 PET O12 OSL -0.340000 15.9990 0 2471 M 7 PET C3 CTL2 -0.050000 12.0110 0 2472 M 7 PET H31 HAL2 0.090000 1.0080 0 2473 M 7 PET H32 HAL2 0.090000 1.0080 0 2474 M 7 PET CZ CAP 0.100000 12.0110 0 2475 M 7 PET C2 CL 0.630000 12.0110 0 2476 M 7 PET O21 OBL -0.520000 15.9990 0 2477 M 7 PET O22 OSL -0.340000 15.9990 0 2478 M 7 PET C4 CTL2 -0.050000 12.0110 0 2479 M 7 PET H41 HAL2 0.090000 1.0080 0 2480 M 7 PET H42 HAL2 0.090000 1.0080 0 2481 M 8 PET CD1 CAP -0.115000 12.0110 0 2482 M 8 PET HD1 HP 0.115000 1.0080 0 2483 M 8 PET CE1 CAP -0.115000 12.0110 0 2484 M 8 PET HE1 HP 0.115000 1.0080 0 2485 M 8 PET CD2 CAP -0.115000 12.0110 0 2486 M 8 PET HD2 HP 0.115000 1.0080 0 2487 M 8 PET CE2 CAP -0.115000 12.0110 0 2488 M 8 PET HE2 HP 0.115000 1.0080 0 2489 M 8 PET CG CAP 0.100000 12.0110 0 2490 M 8 PET C1 CL 0.630000 12.0110 0 2491 M 8 PET O11 OBL -0.520000 15.9990 0 2492 M 8 PET O12 OSL -0.340000 15.9990 0 2493 M 8 PET C3 CTL2 -0.050000 12.0110 0 2494 M 8 PET H31 HAL2 0.090000 1.0080 0 2495 M 8 PET H32 HAL2 0.090000 1.0080 0 2496 M 8 PET CZ CAP 0.100000 12.0110 0 2497 M 8 PET C2 CL 0.630000 12.0110 0 2498 M 8 PET O21 OBL -0.520000 15.9990 0 2499 M 8 PET O22 OSL -0.340000 15.9990 0 2500 M 8 PET C4 CTL2 -0.050000 12.0110 0 2501 M 8 PET H41 HAL2 0.090000 1.0080 0 2502 M 8 PET H42 HAL2 0.090000 1.0080 0 2503 M 9 PET C1 CD 0.750000 12.0110 0 2504 M 9 PET O11 OB -0.550000 15.9990 0 2505 M 9 PET O12 OH1 -0.610000 15.9990 0 2506 M 9 PET CG CAP -0.030000 12.0110 0 2507 M 9 PET H12 H 0.440000 1.0080 0 2508 M 9 PET CD1 CAP -0.115000 12.0110 0 2509 M 9 PET HD1 HP 0.115000 1.0080 0 2510 M 9 PET CE1 CAP -0.115000 12.0110 0 2511 M 9 PET HE1 HP 0.115000 1.0080 0 2512 M 9 PET CD2 CAP -0.115000 12.0110 0 2513 M 9 PET HD2 HP 0.115000 1.0080 0 2514 M 9 PET CE2 CAP -0.115000 12.0110 0 2515 M 9 PET HE2 HP 0.115000 1.0080 0 2516 M 9 PET CZ CAP 0.100000 12.0110 0 2517 M 9 PET C2 CL 0.630000 12.0110 0 2518 M 9 PET O21 OBL -0.520000 15.9990 0 2519 M 9 PET O22 OSL -0.340000 15.9990 0 2520 M 9 PET C4 CTL2 -0.050000 12.0110 0 2521 M 9 PET H41 HAL2 0.090000 1.0080 0 2522 M 9 PET H42 HAL2 0.090000 1.0080 0 2523 N 1 PET C2 CD 0.750000 12.0110 0 2524 N 1 PET O21 OB -0.550000 15.9990 0 2525 N 1 PET O22 OH1 -0.610000 15.9990 0 2526 N 1 PET CZ CAP -0.030000 12.0110 0 2527 N 1 PET H22 H 0.440000 1.0080 0 2528 N 1 PET CD1 CAP -0.115000 12.0110 0 2529 N 1 PET HD1 HP 0.115000 1.0080 0 2530 N 1 PET CE1 CAP -0.115000 12.0110 0 2531 N 1 PET HE1 HP 0.115000 1.0080 0 2532 N 1 PET CD2 CAP -0.115000 12.0110 0 2533 N 1 PET HD2 HP 0.115000 1.0080 0 2534 N 1 PET CE2 CAP -0.115000 12.0110 0 2535 N 1 PET HE2 HP 0.115000 1.0080 0 2536 N 1 PET CG CAP 0.100000 12.0110 0 2537 N 1 PET C1 CL 0.630000 12.0110 0 2538 N 1 PET O11 OBL -0.520000 15.9990 0 2539 N 1 PET O12 OSL -0.340000 15.9990 0 2540 N 1 PET C3 CTL2 -0.050000 12.0110 0 2541 N 1 PET H31 HAL2 0.090000 1.0080 0 2542 N 1 PET H32 HAL2 0.090000 1.0080 0 2543 N 2 PET CD1 CAP -0.115000 12.0110 0 2544 N 2 PET HD1 HP 0.115000 1.0080 0 2545 N 2 PET CE1 CAP -0.115000 12.0110 0 2546 N 2 PET HE1 HP 0.115000 1.0080 0 2547 N 2 PET CD2 CAP -0.115000 12.0110 0 2548 N 2 PET HD2 HP 0.115000 1.0080 0 2549 N 2 PET CE2 CAP -0.115000 12.0110 0 2550 N 2 PET HE2 HP 0.115000 1.0080 0 2551 N 2 PET CG CAP 0.100000 12.0110 0 2552 N 2 PET C1 CL 0.630000 12.0110 0 2553 N 2 PET O11 OBL -0.520000 15.9990 0 2554 N 2 PET O12 OSL -0.340000 15.9990 0 2555 N 2 PET C3 CTL2 -0.050000 12.0110 0 2556 N 2 PET H31 HAL2 0.090000 1.0080 0 2557 N 2 PET H32 HAL2 0.090000 1.0080 0 2558 N 2 PET CZ CAP 0.100000 12.0110 0 2559 N 2 PET C2 CL 0.630000 12.0110 0 2560 N 2 PET O21 OBL -0.520000 15.9990 0 2561 N 2 PET O22 OSL -0.340000 15.9990 0 2562 N 2 PET C4 CTL2 -0.050000 12.0110 0 2563 N 2 PET H41 HAL2 0.090000 1.0080 0 2564 N 2 PET H42 HAL2 0.090000 1.0080 0 2565 N 3 PET CD1 CAP -0.115000 12.0110 0 2566 N 3 PET HD1 HP 0.115000 1.0080 0 2567 N 3 PET CE1 CAP -0.115000 12.0110 0 2568 N 3 PET HE1 HP 0.115000 1.0080 0 2569 N 3 PET CD2 CAP -0.115000 12.0110 0 2570 N 3 PET HD2 HP 0.115000 1.0080 0 2571 N 3 PET CE2 CAP -0.115000 12.0110 0 2572 N 3 PET HE2 HP 0.115000 1.0080 0 2573 N 3 PET CG CAP 0.100000 12.0110 0 2574 N 3 PET C1 CL 0.630000 12.0110 0 2575 N 3 PET O11 OBL -0.520000 15.9990 0 2576 N 3 PET O12 OSL -0.340000 15.9990 0 2577 N 3 PET C3 CTL2 -0.050000 12.0110 0 2578 N 3 PET H31 HAL2 0.090000 1.0080 0 2579 N 3 PET H32 HAL2 0.090000 1.0080 0 2580 N 3 PET CZ CAP 0.100000 12.0110 0 2581 N 3 PET C2 CL 0.630000 12.0110 0 2582 N 3 PET O21 OBL -0.520000 15.9990 0 2583 N 3 PET O22 OSL -0.340000 15.9990 0 2584 N 3 PET C4 CTL2 -0.050000 12.0110 0 2585 N 3 PET H41 HAL2 0.090000 1.0080 0 2586 N 3 PET H42 HAL2 0.090000 1.0080 0 2587 N 4 PET CD1 CAP -0.115000 12.0110 0 2588 N 4 PET HD1 HP 0.115000 1.0080 0 2589 N 4 PET CE1 CAP -0.115000 12.0110 0 2590 N 4 PET HE1 HP 0.115000 1.0080 0 2591 N 4 PET CD2 CAP -0.115000 12.0110 0 2592 N 4 PET HD2 HP 0.115000 1.0080 0 2593 N 4 PET CE2 CAP -0.115000 12.0110 0 2594 N 4 PET HE2 HP 0.115000 1.0080 0 2595 N 4 PET CG CAP 0.100000 12.0110 0 2596 N 4 PET C1 CL 0.630000 12.0110 0 2597 N 4 PET O11 OBL -0.520000 15.9990 0 2598 N 4 PET O12 OSL -0.340000 15.9990 0 2599 N 4 PET C3 CTL2 -0.050000 12.0110 0 2600 N 4 PET H31 HAL2 0.090000 1.0080 0 2601 N 4 PET H32 HAL2 0.090000 1.0080 0 2602 N 4 PET CZ CAP 0.100000 12.0110 0 2603 N 4 PET C2 CL 0.630000 12.0110 0 2604 N 4 PET O21 OBL -0.520000 15.9990 0 2605 N 4 PET O22 OSL -0.340000 15.9990 0 2606 N 4 PET C4 CTL2 -0.050000 12.0110 0 2607 N 4 PET H41 HAL2 0.090000 1.0080 0 2608 N 4 PET H42 HAL2 0.090000 1.0080 0 2609 N 5 PET CD1 CAP -0.115000 12.0110 0 2610 N 5 PET HD1 HP 0.115000 1.0080 0 2611 N 5 PET CE1 CAP -0.115000 12.0110 0 2612 N 5 PET HE1 HP 0.115000 1.0080 0 2613 N 5 PET CD2 CAP -0.115000 12.0110 0 2614 N 5 PET HD2 HP 0.115000 1.0080 0 2615 N 5 PET CE2 CAP -0.115000 12.0110 0 2616 N 5 PET HE2 HP 0.115000 1.0080 0 2617 N 5 PET CG CAP 0.100000 12.0110 0 2618 N 5 PET C1 CL 0.630000 12.0110 0 2619 N 5 PET O11 OBL -0.520000 15.9990 0 2620 N 5 PET O12 OSL -0.340000 15.9990 0 2621 N 5 PET C3 CTL2 -0.050000 12.0110 0 2622 N 5 PET H31 HAL2 0.090000 1.0080 0 2623 N 5 PET H32 HAL2 0.090000 1.0080 0 2624 N 5 PET CZ CAP 0.100000 12.0110 0 2625 N 5 PET C2 CL 0.630000 12.0110 0 2626 N 5 PET O21 OBL -0.520000 15.9990 0 2627 N 5 PET O22 OSL -0.340000 15.9990 0 2628 N 5 PET C4 CTL2 -0.050000 12.0110 0 2629 N 5 PET H41 HAL2 0.090000 1.0080 0 2630 N 5 PET H42 HAL2 0.090000 1.0080 0 2631 N 6 PET CD1 CAP -0.115000 12.0110 0 2632 N 6 PET HD1 HP 0.115000 1.0080 0 2633 N 6 PET CE1 CAP -0.115000 12.0110 0 2634 N 6 PET HE1 HP 0.115000 1.0080 0 2635 N 6 PET CD2 CAP -0.115000 12.0110 0 2636 N 6 PET HD2 HP 0.115000 1.0080 0 2637 N 6 PET CE2 CAP -0.115000 12.0110 0 2638 N 6 PET HE2 HP 0.115000 1.0080 0 2639 N 6 PET CG CAP 0.100000 12.0110 0 2640 N 6 PET C1 CL 0.630000 12.0110 0 2641 N 6 PET O11 OBL -0.520000 15.9990 0 2642 N 6 PET O12 OSL -0.340000 15.9990 0 2643 N 6 PET C3 CTL2 -0.050000 12.0110 0 2644 N 6 PET H31 HAL2 0.090000 1.0080 0 2645 N 6 PET H32 HAL2 0.090000 1.0080 0 2646 N 6 PET CZ CAP 0.100000 12.0110 0 2647 N 6 PET C2 CL 0.630000 12.0110 0 2648 N 6 PET O21 OBL -0.520000 15.9990 0 2649 N 6 PET O22 OSL -0.340000 15.9990 0 2650 N 6 PET C4 CTL2 -0.050000 12.0110 0 2651 N 6 PET H41 HAL2 0.090000 1.0080 0 2652 N 6 PET H42 HAL2 0.090000 1.0080 0 2653 N 7 PET CD1 CAP -0.115000 12.0110 0 2654 N 7 PET HD1 HP 0.115000 1.0080 0 2655 N 7 PET CE1 CAP -0.115000 12.0110 0 2656 N 7 PET HE1 HP 0.115000 1.0080 0 2657 N 7 PET CD2 CAP -0.115000 12.0110 0 2658 N 7 PET HD2 HP 0.115000 1.0080 0 2659 N 7 PET CE2 CAP -0.115000 12.0110 0 2660 N 7 PET HE2 HP 0.115000 1.0080 0 2661 N 7 PET CG CAP 0.100000 12.0110 0 2662 N 7 PET C1 CL 0.630000 12.0110 0 2663 N 7 PET O11 OBL -0.520000 15.9990 0 2664 N 7 PET O12 OSL -0.340000 15.9990 0 2665 N 7 PET C3 CTL2 -0.050000 12.0110 0 2666 N 7 PET H31 HAL2 0.090000 1.0080 0 2667 N 7 PET H32 HAL2 0.090000 1.0080 0 2668 N 7 PET CZ CAP 0.100000 12.0110 0 2669 N 7 PET C2 CL 0.630000 12.0110 0 2670 N 7 PET O21 OBL -0.520000 15.9990 0 2671 N 7 PET O22 OSL -0.340000 15.9990 0 2672 N 7 PET C4 CTL2 -0.050000 12.0110 0 2673 N 7 PET H41 HAL2 0.090000 1.0080 0 2674 N 7 PET H42 HAL2 0.090000 1.0080 0 2675 N 8 PET CD1 CAP -0.115000 12.0110 0 2676 N 8 PET HD1 HP 0.115000 1.0080 0 2677 N 8 PET CE1 CAP -0.115000 12.0110 0 2678 N 8 PET HE1 HP 0.115000 1.0080 0 2679 N 8 PET CD2 CAP -0.115000 12.0110 0 2680 N 8 PET HD2 HP 0.115000 1.0080 0 2681 N 8 PET CE2 CAP -0.115000 12.0110 0 2682 N 8 PET HE2 HP 0.115000 1.0080 0 2683 N 8 PET CG CAP 0.100000 12.0110 0 2684 N 8 PET C1 CL 0.630000 12.0110 0 2685 N 8 PET O11 OBL -0.520000 15.9990 0 2686 N 8 PET O12 OSL -0.340000 15.9990 0 2687 N 8 PET C3 CTL2 -0.050000 12.0110 0 2688 N 8 PET H31 HAL2 0.090000 1.0080 0 2689 N 8 PET H32 HAL2 0.090000 1.0080 0 2690 N 8 PET CZ CAP 0.100000 12.0110 0 2691 N 8 PET C2 CL 0.630000 12.0110 0 2692 N 8 PET O21 OBL -0.520000 15.9990 0 2693 N 8 PET O22 OSL -0.340000 15.9990 0 2694 N 8 PET C4 CTL2 -0.050000 12.0110 0 2695 N 8 PET H41 HAL2 0.090000 1.0080 0 2696 N 8 PET H42 HAL2 0.090000 1.0080 0 2697 N 9 PET C1 CD 0.750000 12.0110 0 2698 N 9 PET O11 OB -0.550000 15.9990 0 2699 N 9 PET O12 OH1 -0.610000 15.9990 0 2700 N 9 PET CG CAP -0.030000 12.0110 0 2701 N 9 PET H12 H 0.440000 1.0080 0 2702 N 9 PET CD1 CAP -0.115000 12.0110 0 2703 N 9 PET HD1 HP 0.115000 1.0080 0 2704 N 9 PET CE1 CAP -0.115000 12.0110 0 2705 N 9 PET HE1 HP 0.115000 1.0080 0 2706 N 9 PET CD2 CAP -0.115000 12.0110 0 2707 N 9 PET HD2 HP 0.115000 1.0080 0 2708 N 9 PET CE2 CAP -0.115000 12.0110 0 2709 N 9 PET HE2 HP 0.115000 1.0080 0 2710 N 9 PET CZ CAP 0.100000 12.0110 0 2711 N 9 PET C2 CL 0.630000 12.0110 0 2712 N 9 PET O21 OBL -0.520000 15.9990 0 2713 N 9 PET O22 OSL -0.340000 15.9990 0 2714 N 9 PET C4 CTL2 -0.050000 12.0110 0 2715 N 9 PET H41 HAL2 0.090000 1.0080 0 2716 N 9 PET H42 HAL2 0.090000 1.0080 0 2717 O 1 PET C2 CD 0.750000 12.0110 0 2718 O 1 PET O21 OB -0.550000 15.9990 0 2719 O 1 PET O22 OH1 -0.610000 15.9990 0 2720 O 1 PET CZ CAP -0.030000 12.0110 0 2721 O 1 PET H22 H 0.440000 1.0080 0 2722 O 1 PET CD1 CAP -0.115000 12.0110 0 2723 O 1 PET HD1 HP 0.115000 1.0080 0 2724 O 1 PET CE1 CAP -0.115000 12.0110 0 2725 O 1 PET HE1 HP 0.115000 1.0080 0 2726 O 1 PET CD2 CAP -0.115000 12.0110 0 2727 O 1 PET HD2 HP 0.115000 1.0080 0 2728 O 1 PET CE2 CAP -0.115000 12.0110 0 2729 O 1 PET HE2 HP 0.115000 1.0080 0 2730 O 1 PET CG CAP 0.100000 12.0110 0 2731 O 1 PET C1 CL 0.630000 12.0110 0 2732 O 1 PET O11 OBL -0.520000 15.9990 0 2733 O 1 PET O12 OSL -0.340000 15.9990 0 2734 O 1 PET C3 CTL2 -0.050000 12.0110 0 2735 O 1 PET H31 HAL2 0.090000 1.0080 0 2736 O 1 PET H32 HAL2 0.090000 1.0080 0 2737 O 2 PET CD1 CAP -0.115000 12.0110 0 2738 O 2 PET HD1 HP 0.115000 1.0080 0 2739 O 2 PET CE1 CAP -0.115000 12.0110 0 2740 O 2 PET HE1 HP 0.115000 1.0080 0 2741 O 2 PET CD2 CAP -0.115000 12.0110 0 2742 O 2 PET HD2 HP 0.115000 1.0080 0 2743 O 2 PET CE2 CAP -0.115000 12.0110 0 2744 O 2 PET HE2 HP 0.115000 1.0080 0 2745 O 2 PET CG CAP 0.100000 12.0110 0 2746 O 2 PET C1 CL 0.630000 12.0110 0 2747 O 2 PET O11 OBL -0.520000 15.9990 0 2748 O 2 PET O12 OSL -0.340000 15.9990 0 2749 O 2 PET C3 CTL2 -0.050000 12.0110 0 2750 O 2 PET H31 HAL2 0.090000 1.0080 0 2751 O 2 PET H32 HAL2 0.090000 1.0080 0 2752 O 2 PET CZ CAP 0.100000 12.0110 0 2753 O 2 PET C2 CL 0.630000 12.0110 0 2754 O 2 PET O21 OBL -0.520000 15.9990 0 2755 O 2 PET O22 OSL -0.340000 15.9990 0 2756 O 2 PET C4 CTL2 -0.050000 12.0110 0 2757 O 2 PET H41 HAL2 0.090000 1.0080 0 2758 O 2 PET H42 HAL2 0.090000 1.0080 0 2759 O 3 PET CD1 CAP -0.115000 12.0110 0 2760 O 3 PET HD1 HP 0.115000 1.0080 0 2761 O 3 PET CE1 CAP -0.115000 12.0110 0 2762 O 3 PET HE1 HP 0.115000 1.0080 0 2763 O 3 PET CD2 CAP -0.115000 12.0110 0 2764 O 3 PET HD2 HP 0.115000 1.0080 0 2765 O 3 PET CE2 CAP -0.115000 12.0110 0 2766 O 3 PET HE2 HP 0.115000 1.0080 0 2767 O 3 PET CG CAP 0.100000 12.0110 0 2768 O 3 PET C1 CL 0.630000 12.0110 0 2769 O 3 PET O11 OBL -0.520000 15.9990 0 2770 O 3 PET O12 OSL -0.340000 15.9990 0 2771 O 3 PET C3 CTL2 -0.050000 12.0110 0 2772 O 3 PET H31 HAL2 0.090000 1.0080 0 2773 O 3 PET H32 HAL2 0.090000 1.0080 0 2774 O 3 PET CZ CAP 0.100000 12.0110 0 2775 O 3 PET C2 CL 0.630000 12.0110 0 2776 O 3 PET O21 OBL -0.520000 15.9990 0 2777 O 3 PET O22 OSL -0.340000 15.9990 0 2778 O 3 PET C4 CTL2 -0.050000 12.0110 0 2779 O 3 PET H41 HAL2 0.090000 1.0080 0 2780 O 3 PET H42 HAL2 0.090000 1.0080 0 2781 O 4 PET CD1 CAP -0.115000 12.0110 0 2782 O 4 PET HD1 HP 0.115000 1.0080 0 2783 O 4 PET CE1 CAP -0.115000 12.0110 0 2784 O 4 PET HE1 HP 0.115000 1.0080 0 2785 O 4 PET CD2 CAP -0.115000 12.0110 0 2786 O 4 PET HD2 HP 0.115000 1.0080 0 2787 O 4 PET CE2 CAP -0.115000 12.0110 0 2788 O 4 PET HE2 HP 0.115000 1.0080 0 2789 O 4 PET CG CAP 0.100000 12.0110 0 2790 O 4 PET C1 CL 0.630000 12.0110 0 2791 O 4 PET O11 OBL -0.520000 15.9990 0 2792 O 4 PET O12 OSL -0.340000 15.9990 0 2793 O 4 PET C3 CTL2 -0.050000 12.0110 0 2794 O 4 PET H31 HAL2 0.090000 1.0080 0 2795 O 4 PET H32 HAL2 0.090000 1.0080 0 2796 O 4 PET CZ CAP 0.100000 12.0110 0 2797 O 4 PET C2 CL 0.630000 12.0110 0 2798 O 4 PET O21 OBL -0.520000 15.9990 0 2799 O 4 PET O22 OSL -0.340000 15.9990 0 2800 O 4 PET C4 CTL2 -0.050000 12.0110 0 2801 O 4 PET H41 HAL2 0.090000 1.0080 0 2802 O 4 PET H42 HAL2 0.090000 1.0080 0 2803 O 5 PET CD1 CAP -0.115000 12.0110 0 2804 O 5 PET HD1 HP 0.115000 1.0080 0 2805 O 5 PET CE1 CAP -0.115000 12.0110 0 2806 O 5 PET HE1 HP 0.115000 1.0080 0 2807 O 5 PET CD2 CAP -0.115000 12.0110 0 2808 O 5 PET HD2 HP 0.115000 1.0080 0 2809 O 5 PET CE2 CAP -0.115000 12.0110 0 2810 O 5 PET HE2 HP 0.115000 1.0080 0 2811 O 5 PET CG CAP 0.100000 12.0110 0 2812 O 5 PET C1 CL 0.630000 12.0110 0 2813 O 5 PET O11 OBL -0.520000 15.9990 0 2814 O 5 PET O12 OSL -0.340000 15.9990 0 2815 O 5 PET C3 CTL2 -0.050000 12.0110 0 2816 O 5 PET H31 HAL2 0.090000 1.0080 0 2817 O 5 PET H32 HAL2 0.090000 1.0080 0 2818 O 5 PET CZ CAP 0.100000 12.0110 0 2819 O 5 PET C2 CL 0.630000 12.0110 0 2820 O 5 PET O21 OBL -0.520000 15.9990 0 2821 O 5 PET O22 OSL -0.340000 15.9990 0 2822 O 5 PET C4 CTL2 -0.050000 12.0110 0 2823 O 5 PET H41 HAL2 0.090000 1.0080 0 2824 O 5 PET H42 HAL2 0.090000 1.0080 0 2825 O 6 PET CD1 CAP -0.115000 12.0110 0 2826 O 6 PET HD1 HP 0.115000 1.0080 0 2827 O 6 PET CE1 CAP -0.115000 12.0110 0 2828 O 6 PET HE1 HP 0.115000 1.0080 0 2829 O 6 PET CD2 CAP -0.115000 12.0110 0 2830 O 6 PET HD2 HP 0.115000 1.0080 0 2831 O 6 PET CE2 CAP -0.115000 12.0110 0 2832 O 6 PET HE2 HP 0.115000 1.0080 0 2833 O 6 PET CG CAP 0.100000 12.0110 0 2834 O 6 PET C1 CL 0.630000 12.0110 0 2835 O 6 PET O11 OBL -0.520000 15.9990 0 2836 O 6 PET O12 OSL -0.340000 15.9990 0 2837 O 6 PET C3 CTL2 -0.050000 12.0110 0 2838 O 6 PET H31 HAL2 0.090000 1.0080 0 2839 O 6 PET H32 HAL2 0.090000 1.0080 0 2840 O 6 PET CZ CAP 0.100000 12.0110 0 2841 O 6 PET C2 CL 0.630000 12.0110 0 2842 O 6 PET O21 OBL -0.520000 15.9990 0 2843 O 6 PET O22 OSL -0.340000 15.9990 0 2844 O 6 PET C4 CTL2 -0.050000 12.0110 0 2845 O 6 PET H41 HAL2 0.090000 1.0080 0 2846 O 6 PET H42 HAL2 0.090000 1.0080 0 2847 O 7 PET CD1 CAP -0.115000 12.0110 0 2848 O 7 PET HD1 HP 0.115000 1.0080 0 2849 O 7 PET CE1 CAP -0.115000 12.0110 0 2850 O 7 PET HE1 HP 0.115000 1.0080 0 2851 O 7 PET CD2 CAP -0.115000 12.0110 0 2852 O 7 PET HD2 HP 0.115000 1.0080 0 2853 O 7 PET CE2 CAP -0.115000 12.0110 0 2854 O 7 PET HE2 HP 0.115000 1.0080 0 2855 O 7 PET CG CAP 0.100000 12.0110 0 2856 O 7 PET C1 CL 0.630000 12.0110 0 2857 O 7 PET O11 OBL -0.520000 15.9990 0 2858 O 7 PET O12 OSL -0.340000 15.9990 0 2859 O 7 PET C3 CTL2 -0.050000 12.0110 0 2860 O 7 PET H31 HAL2 0.090000 1.0080 0 2861 O 7 PET H32 HAL2 0.090000 1.0080 0 2862 O 7 PET CZ CAP 0.100000 12.0110 0 2863 O 7 PET C2 CL 0.630000 12.0110 0 2864 O 7 PET O21 OBL -0.520000 15.9990 0 2865 O 7 PET O22 OSL -0.340000 15.9990 0 2866 O 7 PET C4 CTL2 -0.050000 12.0110 0 2867 O 7 PET H41 HAL2 0.090000 1.0080 0 2868 O 7 PET H42 HAL2 0.090000 1.0080 0 2869 O 8 PET CD1 CAP -0.115000 12.0110 0 2870 O 8 PET HD1 HP 0.115000 1.0080 0 2871 O 8 PET CE1 CAP -0.115000 12.0110 0 2872 O 8 PET HE1 HP 0.115000 1.0080 0 2873 O 8 PET CD2 CAP -0.115000 12.0110 0 2874 O 8 PET HD2 HP 0.115000 1.0080 0 2875 O 8 PET CE2 CAP -0.115000 12.0110 0 2876 O 8 PET HE2 HP 0.115000 1.0080 0 2877 O 8 PET CG CAP 0.100000 12.0110 0 2878 O 8 PET C1 CL 0.630000 12.0110 0 2879 O 8 PET O11 OBL -0.520000 15.9990 0 2880 O 8 PET O12 OSL -0.340000 15.9990 0 2881 O 8 PET C3 CTL2 -0.050000 12.0110 0 2882 O 8 PET H31 HAL2 0.090000 1.0080 0 2883 O 8 PET H32 HAL2 0.090000 1.0080 0 2884 O 8 PET CZ CAP 0.100000 12.0110 0 2885 O 8 PET C2 CL 0.630000 12.0110 0 2886 O 8 PET O21 OBL -0.520000 15.9990 0 2887 O 8 PET O22 OSL -0.340000 15.9990 0 2888 O 8 PET C4 CTL2 -0.050000 12.0110 0 2889 O 8 PET H41 HAL2 0.090000 1.0080 0 2890 O 8 PET H42 HAL2 0.090000 1.0080 0 2891 O 9 PET C1 CD 0.750000 12.0110 0 2892 O 9 PET O11 OB -0.550000 15.9990 0 2893 O 9 PET O12 OH1 -0.610000 15.9990 0 2894 O 9 PET CG CAP -0.030000 12.0110 0 2895 O 9 PET H12 H 0.440000 1.0080 0 2896 O 9 PET CD1 CAP -0.115000 12.0110 0 2897 O 9 PET HD1 HP 0.115000 1.0080 0 2898 O 9 PET CE1 CAP -0.115000 12.0110 0 2899 O 9 PET HE1 HP 0.115000 1.0080 0 2900 O 9 PET CD2 CAP -0.115000 12.0110 0 2901 O 9 PET HD2 HP 0.115000 1.0080 0 2902 O 9 PET CE2 CAP -0.115000 12.0110 0 2903 O 9 PET HE2 HP 0.115000 1.0080 0 2904 O 9 PET CZ CAP 0.100000 12.0110 0 2905 O 9 PET C2 CL 0.630000 12.0110 0 2906 O 9 PET O21 OBL -0.520000 15.9990 0 2907 O 9 PET O22 OSL -0.340000 15.9990 0 2908 O 9 PET C4 CTL2 -0.050000 12.0110 0 2909 O 9 PET H41 HAL2 0.090000 1.0080 0 2910 O 9 PET H42 HAL2 0.090000 1.0080 0 2911 P 1 PET C2 CD 0.750000 12.0110 0 2912 P 1 PET O21 OB -0.550000 15.9990 0 2913 P 1 PET O22 OH1 -0.610000 15.9990 0 2914 P 1 PET CZ CAP -0.030000 12.0110 0 2915 P 1 PET H22 H 0.440000 1.0080 0 2916 P 1 PET CD1 CAP -0.115000 12.0110 0 2917 P 1 PET HD1 HP 0.115000 1.0080 0 2918 P 1 PET CE1 CAP -0.115000 12.0110 0 2919 P 1 PET HE1 HP 0.115000 1.0080 0 2920 P 1 PET CD2 CAP -0.115000 12.0110 0 2921 P 1 PET HD2 HP 0.115000 1.0080 0 2922 P 1 PET CE2 CAP -0.115000 12.0110 0 2923 P 1 PET HE2 HP 0.115000 1.0080 0 2924 P 1 PET CG CAP 0.100000 12.0110 0 2925 P 1 PET C1 CL 0.630000 12.0110 0 2926 P 1 PET O11 OBL -0.520000 15.9990 0 2927 P 1 PET O12 OSL -0.340000 15.9990 0 2928 P 1 PET C3 CTL2 -0.050000 12.0110 0 2929 P 1 PET H31 HAL2 0.090000 1.0080 0 2930 P 1 PET H32 HAL2 0.090000 1.0080 0 2931 P 2 PET CD1 CAP -0.115000 12.0110 0 2932 P 2 PET HD1 HP 0.115000 1.0080 0 2933 P 2 PET CE1 CAP -0.115000 12.0110 0 2934 P 2 PET HE1 HP 0.115000 1.0080 0 2935 P 2 PET CD2 CAP -0.115000 12.0110 0 2936 P 2 PET HD2 HP 0.115000 1.0080 0 2937 P 2 PET CE2 CAP -0.115000 12.0110 0 2938 P 2 PET HE2 HP 0.115000 1.0080 0 2939 P 2 PET CG CAP 0.100000 12.0110 0 2940 P 2 PET C1 CL 0.630000 12.0110 0 2941 P 2 PET O11 OBL -0.520000 15.9990 0 2942 P 2 PET O12 OSL -0.340000 15.9990 0 2943 P 2 PET C3 CTL2 -0.050000 12.0110 0 2944 P 2 PET H31 HAL2 0.090000 1.0080 0 2945 P 2 PET H32 HAL2 0.090000 1.0080 0 2946 P 2 PET CZ CAP 0.100000 12.0110 0 2947 P 2 PET C2 CL 0.630000 12.0110 0 2948 P 2 PET O21 OBL -0.520000 15.9990 0 2949 P 2 PET O22 OSL -0.340000 15.9990 0 2950 P 2 PET C4 CTL2 -0.050000 12.0110 0 2951 P 2 PET H41 HAL2 0.090000 1.0080 0 2952 P 2 PET H42 HAL2 0.090000 1.0080 0 2953 P 3 PET CD1 CAP -0.115000 12.0110 0 2954 P 3 PET HD1 HP 0.115000 1.0080 0 2955 P 3 PET CE1 CAP -0.115000 12.0110 0 2956 P 3 PET HE1 HP 0.115000 1.0080 0 2957 P 3 PET CD2 CAP -0.115000 12.0110 0 2958 P 3 PET HD2 HP 0.115000 1.0080 0 2959 P 3 PET CE2 CAP -0.115000 12.0110 0 2960 P 3 PET HE2 HP 0.115000 1.0080 0 2961 P 3 PET CG CAP 0.100000 12.0110 0 2962 P 3 PET C1 CL 0.630000 12.0110 0 2963 P 3 PET O11 OBL -0.520000 15.9990 0 2964 P 3 PET O12 OSL -0.340000 15.9990 0 2965 P 3 PET C3 CTL2 -0.050000 12.0110 0 2966 P 3 PET H31 HAL2 0.090000 1.0080 0 2967 P 3 PET H32 HAL2 0.090000 1.0080 0 2968 P 3 PET CZ CAP 0.100000 12.0110 0 2969 P 3 PET C2 CL 0.630000 12.0110 0 2970 P 3 PET O21 OBL -0.520000 15.9990 0 2971 P 3 PET O22 OSL -0.340000 15.9990 0 2972 P 3 PET C4 CTL2 -0.050000 12.0110 0 2973 P 3 PET H41 HAL2 0.090000 1.0080 0 2974 P 3 PET H42 HAL2 0.090000 1.0080 0 2975 P 4 PET CD1 CAP -0.115000 12.0110 0 2976 P 4 PET HD1 HP 0.115000 1.0080 0 2977 P 4 PET CE1 CAP -0.115000 12.0110 0 2978 P 4 PET HE1 HP 0.115000 1.0080 0 2979 P 4 PET CD2 CAP -0.115000 12.0110 0 2980 P 4 PET HD2 HP 0.115000 1.0080 0 2981 P 4 PET CE2 CAP -0.115000 12.0110 0 2982 P 4 PET HE2 HP 0.115000 1.0080 0 2983 P 4 PET CG CAP 0.100000 12.0110 0 2984 P 4 PET C1 CL 0.630000 12.0110 0 2985 P 4 PET O11 OBL -0.520000 15.9990 0 2986 P 4 PET O12 OSL -0.340000 15.9990 0 2987 P 4 PET C3 CTL2 -0.050000 12.0110 0 2988 P 4 PET H31 HAL2 0.090000 1.0080 0 2989 P 4 PET H32 HAL2 0.090000 1.0080 0 2990 P 4 PET CZ CAP 0.100000 12.0110 0 2991 P 4 PET C2 CL 0.630000 12.0110 0 2992 P 4 PET O21 OBL -0.520000 15.9990 0 2993 P 4 PET O22 OSL -0.340000 15.9990 0 2994 P 4 PET C4 CTL2 -0.050000 12.0110 0 2995 P 4 PET H41 HAL2 0.090000 1.0080 0 2996 P 4 PET H42 HAL2 0.090000 1.0080 0 2997 P 5 PET CD1 CAP -0.115000 12.0110 0 2998 P 5 PET HD1 HP 0.115000 1.0080 0 2999 P 5 PET CE1 CAP -0.115000 12.0110 0 3000 P 5 PET HE1 HP 0.115000 1.0080 0 3001 P 5 PET CD2 CAP -0.115000 12.0110 0 3002 P 5 PET HD2 HP 0.115000 1.0080 0 3003 P 5 PET CE2 CAP -0.115000 12.0110 0 3004 P 5 PET HE2 HP 0.115000 1.0080 0 3005 P 5 PET CG CAP 0.100000 12.0110 0 3006 P 5 PET C1 CL 0.630000 12.0110 0 3007 P 5 PET O11 OBL -0.520000 15.9990 0 3008 P 5 PET O12 OSL -0.340000 15.9990 0 3009 P 5 PET C3 CTL2 -0.050000 12.0110 0 3010 P 5 PET H31 HAL2 0.090000 1.0080 0 3011 P 5 PET H32 HAL2 0.090000 1.0080 0 3012 P 5 PET CZ CAP 0.100000 12.0110 0 3013 P 5 PET C2 CL 0.630000 12.0110 0 3014 P 5 PET O21 OBL -0.520000 15.9990 0 3015 P 5 PET O22 OSL -0.340000 15.9990 0 3016 P 5 PET C4 CTL2 -0.050000 12.0110 0 3017 P 5 PET H41 HAL2 0.090000 1.0080 0 3018 P 5 PET H42 HAL2 0.090000 1.0080 0 3019 P 6 PET CD1 CAP -0.115000 12.0110 0 3020 P 6 PET HD1 HP 0.115000 1.0080 0 3021 P 6 PET CE1 CAP -0.115000 12.0110 0 3022 P 6 PET HE1 HP 0.115000 1.0080 0 3023 P 6 PET CD2 CAP -0.115000 12.0110 0 3024 P 6 PET HD2 HP 0.115000 1.0080 0 3025 P 6 PET CE2 CAP -0.115000 12.0110 0 3026 P 6 PET HE2 HP 0.115000 1.0080 0 3027 P 6 PET CG CAP 0.100000 12.0110 0 3028 P 6 PET C1 CL 0.630000 12.0110 0 3029 P 6 PET O11 OBL -0.520000 15.9990 0 3030 P 6 PET O12 OSL -0.340000 15.9990 0 3031 P 6 PET C3 CTL2 -0.050000 12.0110 0 3032 P 6 PET H31 HAL2 0.090000 1.0080 0 3033 P 6 PET H32 HAL2 0.090000 1.0080 0 3034 P 6 PET CZ CAP 0.100000 12.0110 0 3035 P 6 PET C2 CL 0.630000 12.0110 0 3036 P 6 PET O21 OBL -0.520000 15.9990 0 3037 P 6 PET O22 OSL -0.340000 15.9990 0 3038 P 6 PET C4 CTL2 -0.050000 12.0110 0 3039 P 6 PET H41 HAL2 0.090000 1.0080 0 3040 P 6 PET H42 HAL2 0.090000 1.0080 0 3041 P 7 PET CD1 CAP -0.115000 12.0110 0 3042 P 7 PET HD1 HP 0.115000 1.0080 0 3043 P 7 PET CE1 CAP -0.115000 12.0110 0 3044 P 7 PET HE1 HP 0.115000 1.0080 0 3045 P 7 PET CD2 CAP -0.115000 12.0110 0 3046 P 7 PET HD2 HP 0.115000 1.0080 0 3047 P 7 PET CE2 CAP -0.115000 12.0110 0 3048 P 7 PET HE2 HP 0.115000 1.0080 0 3049 P 7 PET CG CAP 0.100000 12.0110 0 3050 P 7 PET C1 CL 0.630000 12.0110 0 3051 P 7 PET O11 OBL -0.520000 15.9990 0 3052 P 7 PET O12 OSL -0.340000 15.9990 0 3053 P 7 PET C3 CTL2 -0.050000 12.0110 0 3054 P 7 PET H31 HAL2 0.090000 1.0080 0 3055 P 7 PET H32 HAL2 0.090000 1.0080 0 3056 P 7 PET CZ CAP 0.100000 12.0110 0 3057 P 7 PET C2 CL 0.630000 12.0110 0 3058 P 7 PET O21 OBL -0.520000 15.9990 0 3059 P 7 PET O22 OSL -0.340000 15.9990 0 3060 P 7 PET C4 CTL2 -0.050000 12.0110 0 3061 P 7 PET H41 HAL2 0.090000 1.0080 0 3062 P 7 PET H42 HAL2 0.090000 1.0080 0 3063 P 8 PET CD1 CAP -0.115000 12.0110 0 3064 P 8 PET HD1 HP 0.115000 1.0080 0 3065 P 8 PET CE1 CAP -0.115000 12.0110 0 3066 P 8 PET HE1 HP 0.115000 1.0080 0 3067 P 8 PET CD2 CAP -0.115000 12.0110 0 3068 P 8 PET HD2 HP 0.115000 1.0080 0 3069 P 8 PET CE2 CAP -0.115000 12.0110 0 3070 P 8 PET HE2 HP 0.115000 1.0080 0 3071 P 8 PET CG CAP 0.100000 12.0110 0 3072 P 8 PET C1 CL 0.630000 12.0110 0 3073 P 8 PET O11 OBL -0.520000 15.9990 0 3074 P 8 PET O12 OSL -0.340000 15.9990 0 3075 P 8 PET C3 CTL2 -0.050000 12.0110 0 3076 P 8 PET H31 HAL2 0.090000 1.0080 0 3077 P 8 PET H32 HAL2 0.090000 1.0080 0 3078 P 8 PET CZ CAP 0.100000 12.0110 0 3079 P 8 PET C2 CL 0.630000 12.0110 0 3080 P 8 PET O21 OBL -0.520000 15.9990 0 3081 P 8 PET O22 OSL -0.340000 15.9990 0 3082 P 8 PET C4 CTL2 -0.050000 12.0110 0 3083 P 8 PET H41 HAL2 0.090000 1.0080 0 3084 P 8 PET H42 HAL2 0.090000 1.0080 0 3085 P 9 PET C1 CD 0.750000 12.0110 0 3086 P 9 PET O11 OB -0.550000 15.9990 0 3087 P 9 PET O12 OH1 -0.610000 15.9990 0 3088 P 9 PET CG CAP -0.030000 12.0110 0 3089 P 9 PET H12 H 0.440000 1.0080 0 3090 P 9 PET CD1 CAP -0.115000 12.0110 0 3091 P 9 PET HD1 HP 0.115000 1.0080 0 3092 P 9 PET CE1 CAP -0.115000 12.0110 0 3093 P 9 PET HE1 HP 0.115000 1.0080 0 3094 P 9 PET CD2 CAP -0.115000 12.0110 0 3095 P 9 PET HD2 HP 0.115000 1.0080 0 3096 P 9 PET CE2 CAP -0.115000 12.0110 0 3097 P 9 PET HE2 HP 0.115000 1.0080 0 3098 P 9 PET CZ CAP 0.100000 12.0110 0 3099 P 9 PET C2 CL 0.630000 12.0110 0 3100 P 9 PET O21 OBL -0.520000 15.9990 0 3101 P 9 PET O22 OSL -0.340000 15.9990 0 3102 P 9 PET C4 CTL2 -0.050000 12.0110 0 3103 P 9 PET H41 HAL2 0.090000 1.0080 0 3104 P 9 PET H42 HAL2 0.090000 1.0080 0 3105 Q 1 PET C2 CD 0.750000 12.0110 0 3106 Q 1 PET O21 OB -0.550000 15.9990 0 3107 Q 1 PET O22 OH1 -0.610000 15.9990 0 3108 Q 1 PET CZ CAP -0.030000 12.0110 0 3109 Q 1 PET H22 H 0.440000 1.0080 0 3110 Q 1 PET CD1 CAP -0.115000 12.0110 0 3111 Q 1 PET HD1 HP 0.115000 1.0080 0 3112 Q 1 PET CE1 CAP -0.115000 12.0110 0 3113 Q 1 PET HE1 HP 0.115000 1.0080 0 3114 Q 1 PET CD2 CAP -0.115000 12.0110 0 3115 Q 1 PET HD2 HP 0.115000 1.0080 0 3116 Q 1 PET CE2 CAP -0.115000 12.0110 0 3117 Q 1 PET HE2 HP 0.115000 1.0080 0 3118 Q 1 PET CG CAP 0.100000 12.0110 0 3119 Q 1 PET C1 CL 0.630000 12.0110 0 3120 Q 1 PET O11 OBL -0.520000 15.9990 0 3121 Q 1 PET O12 OSL -0.340000 15.9990 0 3122 Q 1 PET C3 CTL2 -0.050000 12.0110 0 3123 Q 1 PET H31 HAL2 0.090000 1.0080 0 3124 Q 1 PET H32 HAL2 0.090000 1.0080 0 3125 Q 2 PET CD1 CAP -0.115000 12.0110 0 3126 Q 2 PET HD1 HP 0.115000 1.0080 0 3127 Q 2 PET CE1 CAP -0.115000 12.0110 0 3128 Q 2 PET HE1 HP 0.115000 1.0080 0 3129 Q 2 PET CD2 CAP -0.115000 12.0110 0 3130 Q 2 PET HD2 HP 0.115000 1.0080 0 3131 Q 2 PET CE2 CAP -0.115000 12.0110 0 3132 Q 2 PET HE2 HP 0.115000 1.0080 0 3133 Q 2 PET CG CAP 0.100000 12.0110 0 3134 Q 2 PET C1 CL 0.630000 12.0110 0 3135 Q 2 PET O11 OBL -0.520000 15.9990 0 3136 Q 2 PET O12 OSL -0.340000 15.9990 0 3137 Q 2 PET C3 CTL2 -0.050000 12.0110 0 3138 Q 2 PET H31 HAL2 0.090000 1.0080 0 3139 Q 2 PET H32 HAL2 0.090000 1.0080 0 3140 Q 2 PET CZ CAP 0.100000 12.0110 0 3141 Q 2 PET C2 CL 0.630000 12.0110 0 3142 Q 2 PET O21 OBL -0.520000 15.9990 0 3143 Q 2 PET O22 OSL -0.340000 15.9990 0 3144 Q 2 PET C4 CTL2 -0.050000 12.0110 0 3145 Q 2 PET H41 HAL2 0.090000 1.0080 0 3146 Q 2 PET H42 HAL2 0.090000 1.0080 0 3147 Q 3 PET CD1 CAP -0.115000 12.0110 0 3148 Q 3 PET HD1 HP 0.115000 1.0080 0 3149 Q 3 PET CE1 CAP -0.115000 12.0110 0 3150 Q 3 PET HE1 HP 0.115000 1.0080 0 3151 Q 3 PET CD2 CAP -0.115000 12.0110 0 3152 Q 3 PET HD2 HP 0.115000 1.0080 0 3153 Q 3 PET CE2 CAP -0.115000 12.0110 0 3154 Q 3 PET HE2 HP 0.115000 1.0080 0 3155 Q 3 PET CG CAP 0.100000 12.0110 0 3156 Q 3 PET C1 CL 0.630000 12.0110 0 3157 Q 3 PET O11 OBL -0.520000 15.9990 0 3158 Q 3 PET O12 OSL -0.340000 15.9990 0 3159 Q 3 PET C3 CTL2 -0.050000 12.0110 0 3160 Q 3 PET H31 HAL2 0.090000 1.0080 0 3161 Q 3 PET H32 HAL2 0.090000 1.0080 0 3162 Q 3 PET CZ CAP 0.100000 12.0110 0 3163 Q 3 PET C2 CL 0.630000 12.0110 0 3164 Q 3 PET O21 OBL -0.520000 15.9990 0 3165 Q 3 PET O22 OSL -0.340000 15.9990 0 3166 Q 3 PET C4 CTL2 -0.050000 12.0110 0 3167 Q 3 PET H41 HAL2 0.090000 1.0080 0 3168 Q 3 PET H42 HAL2 0.090000 1.0080 0 3169 Q 4 PET CD1 CAP -0.115000 12.0110 0 3170 Q 4 PET HD1 HP 0.115000 1.0080 0 3171 Q 4 PET CE1 CAP -0.115000 12.0110 0 3172 Q 4 PET HE1 HP 0.115000 1.0080 0 3173 Q 4 PET CD2 CAP -0.115000 12.0110 0 3174 Q 4 PET HD2 HP 0.115000 1.0080 0 3175 Q 4 PET CE2 CAP -0.115000 12.0110 0 3176 Q 4 PET HE2 HP 0.115000 1.0080 0 3177 Q 4 PET CG CAP 0.100000 12.0110 0 3178 Q 4 PET C1 CL 0.630000 12.0110 0 3179 Q 4 PET O11 OBL -0.520000 15.9990 0 3180 Q 4 PET O12 OSL -0.340000 15.9990 0 3181 Q 4 PET C3 CTL2 -0.050000 12.0110 0 3182 Q 4 PET H31 HAL2 0.090000 1.0080 0 3183 Q 4 PET H32 HAL2 0.090000 1.0080 0 3184 Q 4 PET CZ CAP 0.100000 12.0110 0 3185 Q 4 PET C2 CL 0.630000 12.0110 0 3186 Q 4 PET O21 OBL -0.520000 15.9990 0 3187 Q 4 PET O22 OSL -0.340000 15.9990 0 3188 Q 4 PET C4 CTL2 -0.050000 12.0110 0 3189 Q 4 PET H41 HAL2 0.090000 1.0080 0 3190 Q 4 PET H42 HAL2 0.090000 1.0080 0 3191 Q 5 PET CD1 CAP -0.115000 12.0110 0 3192 Q 5 PET HD1 HP 0.115000 1.0080 0 3193 Q 5 PET CE1 CAP -0.115000 12.0110 0 3194 Q 5 PET HE1 HP 0.115000 1.0080 0 3195 Q 5 PET CD2 CAP -0.115000 12.0110 0 3196 Q 5 PET HD2 HP 0.115000 1.0080 0 3197 Q 5 PET CE2 CAP -0.115000 12.0110 0 3198 Q 5 PET HE2 HP 0.115000 1.0080 0 3199 Q 5 PET CG CAP 0.100000 12.0110 0 3200 Q 5 PET C1 CL 0.630000 12.0110 0 3201 Q 5 PET O11 OBL -0.520000 15.9990 0 3202 Q 5 PET O12 OSL -0.340000 15.9990 0 3203 Q 5 PET C3 CTL2 -0.050000 12.0110 0 3204 Q 5 PET H31 HAL2 0.090000 1.0080 0 3205 Q 5 PET H32 HAL2 0.090000 1.0080 0 3206 Q 5 PET CZ CAP 0.100000 12.0110 0 3207 Q 5 PET C2 CL 0.630000 12.0110 0 3208 Q 5 PET O21 OBL -0.520000 15.9990 0 3209 Q 5 PET O22 OSL -0.340000 15.9990 0 3210 Q 5 PET C4 CTL2 -0.050000 12.0110 0 3211 Q 5 PET H41 HAL2 0.090000 1.0080 0 3212 Q 5 PET H42 HAL2 0.090000 1.0080 0 3213 Q 6 PET CD1 CAP -0.115000 12.0110 0 3214 Q 6 PET HD1 HP 0.115000 1.0080 0 3215 Q 6 PET CE1 CAP -0.115000 12.0110 0 3216 Q 6 PET HE1 HP 0.115000 1.0080 0 3217 Q 6 PET CD2 CAP -0.115000 12.0110 0 3218 Q 6 PET HD2 HP 0.115000 1.0080 0 3219 Q 6 PET CE2 CAP -0.115000 12.0110 0 3220 Q 6 PET HE2 HP 0.115000 1.0080 0 3221 Q 6 PET CG CAP 0.100000 12.0110 0 3222 Q 6 PET C1 CL 0.630000 12.0110 0 3223 Q 6 PET O11 OBL -0.520000 15.9990 0 3224 Q 6 PET O12 OSL -0.340000 15.9990 0 3225 Q 6 PET C3 CTL2 -0.050000 12.0110 0 3226 Q 6 PET H31 HAL2 0.090000 1.0080 0 3227 Q 6 PET H32 HAL2 0.090000 1.0080 0 3228 Q 6 PET CZ CAP 0.100000 12.0110 0 3229 Q 6 PET C2 CL 0.630000 12.0110 0 3230 Q 6 PET O21 OBL -0.520000 15.9990 0 3231 Q 6 PET O22 OSL -0.340000 15.9990 0 3232 Q 6 PET C4 CTL2 -0.050000 12.0110 0 3233 Q 6 PET H41 HAL2 0.090000 1.0080 0 3234 Q 6 PET H42 HAL2 0.090000 1.0080 0 3235 Q 7 PET CD1 CAP -0.115000 12.0110 0 3236 Q 7 PET HD1 HP 0.115000 1.0080 0 3237 Q 7 PET CE1 CAP -0.115000 12.0110 0 3238 Q 7 PET HE1 HP 0.115000 1.0080 0 3239 Q 7 PET CD2 CAP -0.115000 12.0110 0 3240 Q 7 PET HD2 HP 0.115000 1.0080 0 3241 Q 7 PET CE2 CAP -0.115000 12.0110 0 3242 Q 7 PET HE2 HP 0.115000 1.0080 0 3243 Q 7 PET CG CAP 0.100000 12.0110 0 3244 Q 7 PET C1 CL 0.630000 12.0110 0 3245 Q 7 PET O11 OBL -0.520000 15.9990 0 3246 Q 7 PET O12 OSL -0.340000 15.9990 0 3247 Q 7 PET C3 CTL2 -0.050000 12.0110 0 3248 Q 7 PET H31 HAL2 0.090000 1.0080 0 3249 Q 7 PET H32 HAL2 0.090000 1.0080 0 3250 Q 7 PET CZ CAP 0.100000 12.0110 0 3251 Q 7 PET C2 CL 0.630000 12.0110 0 3252 Q 7 PET O21 OBL -0.520000 15.9990 0 3253 Q 7 PET O22 OSL -0.340000 15.9990 0 3254 Q 7 PET C4 CTL2 -0.050000 12.0110 0 3255 Q 7 PET H41 HAL2 0.090000 1.0080 0 3256 Q 7 PET H42 HAL2 0.090000 1.0080 0 3257 Q 8 PET CD1 CAP -0.115000 12.0110 0 3258 Q 8 PET HD1 HP 0.115000 1.0080 0 3259 Q 8 PET CE1 CAP -0.115000 12.0110 0 3260 Q 8 PET HE1 HP 0.115000 1.0080 0 3261 Q 8 PET CD2 CAP -0.115000 12.0110 0 3262 Q 8 PET HD2 HP 0.115000 1.0080 0 3263 Q 8 PET CE2 CAP -0.115000 12.0110 0 3264 Q 8 PET HE2 HP 0.115000 1.0080 0 3265 Q 8 PET CG CAP 0.100000 12.0110 0 3266 Q 8 PET C1 CL 0.630000 12.0110 0 3267 Q 8 PET O11 OBL -0.520000 15.9990 0 3268 Q 8 PET O12 OSL -0.340000 15.9990 0 3269 Q 8 PET C3 CTL2 -0.050000 12.0110 0 3270 Q 8 PET H31 HAL2 0.090000 1.0080 0 3271 Q 8 PET H32 HAL2 0.090000 1.0080 0 3272 Q 8 PET CZ CAP 0.100000 12.0110 0 3273 Q 8 PET C2 CL 0.630000 12.0110 0 3274 Q 8 PET O21 OBL -0.520000 15.9990 0 3275 Q 8 PET O22 OSL -0.340000 15.9990 0 3276 Q 8 PET C4 CTL2 -0.050000 12.0110 0 3277 Q 8 PET H41 HAL2 0.090000 1.0080 0 3278 Q 8 PET H42 HAL2 0.090000 1.0080 0 3279 Q 9 PET C1 CD 0.750000 12.0110 0 3280 Q 9 PET O11 OB -0.550000 15.9990 0 3281 Q 9 PET O12 OH1 -0.610000 15.9990 0 3282 Q 9 PET CG CAP -0.030000 12.0110 0 3283 Q 9 PET H12 H 0.440000 1.0080 0 3284 Q 9 PET CD1 CAP -0.115000 12.0110 0 3285 Q 9 PET HD1 HP 0.115000 1.0080 0 3286 Q 9 PET CE1 CAP -0.115000 12.0110 0 3287 Q 9 PET HE1 HP 0.115000 1.0080 0 3288 Q 9 PET CD2 CAP -0.115000 12.0110 0 3289 Q 9 PET HD2 HP 0.115000 1.0080 0 3290 Q 9 PET CE2 CAP -0.115000 12.0110 0 3291 Q 9 PET HE2 HP 0.115000 1.0080 0 3292 Q 9 PET CZ CAP 0.100000 12.0110 0 3293 Q 9 PET C2 CL 0.630000 12.0110 0 3294 Q 9 PET O21 OBL -0.520000 15.9990 0 3295 Q 9 PET O22 OSL -0.340000 15.9990 0 3296 Q 9 PET C4 CTL2 -0.050000 12.0110 0 3297 Q 9 PET H41 HAL2 0.090000 1.0080 0 3298 Q 9 PET H42 HAL2 0.090000 1.0080 0 3299 R 1 PET C2 CD 0.750000 12.0110 0 3300 R 1 PET O21 OB -0.550000 15.9990 0 3301 R 1 PET O22 OH1 -0.610000 15.9990 0 3302 R 1 PET CZ CAP -0.030000 12.0110 0 3303 R 1 PET H22 H 0.440000 1.0080 0 3304 R 1 PET CD1 CAP -0.115000 12.0110 0 3305 R 1 PET HD1 HP 0.115000 1.0080 0 3306 R 1 PET CE1 CAP -0.115000 12.0110 0 3307 R 1 PET HE1 HP 0.115000 1.0080 0 3308 R 1 PET CD2 CAP -0.115000 12.0110 0 3309 R 1 PET HD2 HP 0.115000 1.0080 0 3310 R 1 PET CE2 CAP -0.115000 12.0110 0 3311 R 1 PET HE2 HP 0.115000 1.0080 0 3312 R 1 PET CG CAP 0.100000 12.0110 0 3313 R 1 PET C1 CL 0.630000 12.0110 0 3314 R 1 PET O11 OBL -0.520000 15.9990 0 3315 R 1 PET O12 OSL -0.340000 15.9990 0 3316 R 1 PET C3 CTL2 -0.050000 12.0110 0 3317 R 1 PET H31 HAL2 0.090000 1.0080 0 3318 R 1 PET H32 HAL2 0.090000 1.0080 0 3319 R 2 PET CD1 CAP -0.115000 12.0110 0 3320 R 2 PET HD1 HP 0.115000 1.0080 0 3321 R 2 PET CE1 CAP -0.115000 12.0110 0 3322 R 2 PET HE1 HP 0.115000 1.0080 0 3323 R 2 PET CD2 CAP -0.115000 12.0110 0 3324 R 2 PET HD2 HP 0.115000 1.0080 0 3325 R 2 PET CE2 CAP -0.115000 12.0110 0 3326 R 2 PET HE2 HP 0.115000 1.0080 0 3327 R 2 PET CG CAP 0.100000 12.0110 0 3328 R 2 PET C1 CL 0.630000 12.0110 0 3329 R 2 PET O11 OBL -0.520000 15.9990 0 3330 R 2 PET O12 OSL -0.340000 15.9990 0 3331 R 2 PET C3 CTL2 -0.050000 12.0110 0 3332 R 2 PET H31 HAL2 0.090000 1.0080 0 3333 R 2 PET H32 HAL2 0.090000 1.0080 0 3334 R 2 PET CZ CAP 0.100000 12.0110 0 3335 R 2 PET C2 CL 0.630000 12.0110 0 3336 R 2 PET O21 OBL -0.520000 15.9990 0 3337 R 2 PET O22 OSL -0.340000 15.9990 0 3338 R 2 PET C4 CTL2 -0.050000 12.0110 0 3339 R 2 PET H41 HAL2 0.090000 1.0080 0 3340 R 2 PET H42 HAL2 0.090000 1.0080 0 3341 R 3 PET CD1 CAP -0.115000 12.0110 0 3342 R 3 PET HD1 HP 0.115000 1.0080 0 3343 R 3 PET CE1 CAP -0.115000 12.0110 0 3344 R 3 PET HE1 HP 0.115000 1.0080 0 3345 R 3 PET CD2 CAP -0.115000 12.0110 0 3346 R 3 PET HD2 HP 0.115000 1.0080 0 3347 R 3 PET CE2 CAP -0.115000 12.0110 0 3348 R 3 PET HE2 HP 0.115000 1.0080 0 3349 R 3 PET CG CAP 0.100000 12.0110 0 3350 R 3 PET C1 CL 0.630000 12.0110 0 3351 R 3 PET O11 OBL -0.520000 15.9990 0 3352 R 3 PET O12 OSL -0.340000 15.9990 0 3353 R 3 PET C3 CTL2 -0.050000 12.0110 0 3354 R 3 PET H31 HAL2 0.090000 1.0080 0 3355 R 3 PET H32 HAL2 0.090000 1.0080 0 3356 R 3 PET CZ CAP 0.100000 12.0110 0 3357 R 3 PET C2 CL 0.630000 12.0110 0 3358 R 3 PET O21 OBL -0.520000 15.9990 0 3359 R 3 PET O22 OSL -0.340000 15.9990 0 3360 R 3 PET C4 CTL2 -0.050000 12.0110 0 3361 R 3 PET H41 HAL2 0.090000 1.0080 0 3362 R 3 PET H42 HAL2 0.090000 1.0080 0 3363 R 4 PET CD1 CAP -0.115000 12.0110 0 3364 R 4 PET HD1 HP 0.115000 1.0080 0 3365 R 4 PET CE1 CAP -0.115000 12.0110 0 3366 R 4 PET HE1 HP 0.115000 1.0080 0 3367 R 4 PET CD2 CAP -0.115000 12.0110 0 3368 R 4 PET HD2 HP 0.115000 1.0080 0 3369 R 4 PET CE2 CAP -0.115000 12.0110 0 3370 R 4 PET HE2 HP 0.115000 1.0080 0 3371 R 4 PET CG CAP 0.100000 12.0110 0 3372 R 4 PET C1 CL 0.630000 12.0110 0 3373 R 4 PET O11 OBL -0.520000 15.9990 0 3374 R 4 PET O12 OSL -0.340000 15.9990 0 3375 R 4 PET C3 CTL2 -0.050000 12.0110 0 3376 R 4 PET H31 HAL2 0.090000 1.0080 0 3377 R 4 PET H32 HAL2 0.090000 1.0080 0 3378 R 4 PET CZ CAP 0.100000 12.0110 0 3379 R 4 PET C2 CL 0.630000 12.0110 0 3380 R 4 PET O21 OBL -0.520000 15.9990 0 3381 R 4 PET O22 OSL -0.340000 15.9990 0 3382 R 4 PET C4 CTL2 -0.050000 12.0110 0 3383 R 4 PET H41 HAL2 0.090000 1.0080 0 3384 R 4 PET H42 HAL2 0.090000 1.0080 0 3385 R 5 PET CD1 CAP -0.115000 12.0110 0 3386 R 5 PET HD1 HP 0.115000 1.0080 0 3387 R 5 PET CE1 CAP -0.115000 12.0110 0 3388 R 5 PET HE1 HP 0.115000 1.0080 0 3389 R 5 PET CD2 CAP -0.115000 12.0110 0 3390 R 5 PET HD2 HP 0.115000 1.0080 0 3391 R 5 PET CE2 CAP -0.115000 12.0110 0 3392 R 5 PET HE2 HP 0.115000 1.0080 0 3393 R 5 PET CG CAP 0.100000 12.0110 0 3394 R 5 PET C1 CL 0.630000 12.0110 0 3395 R 5 PET O11 OBL -0.520000 15.9990 0 3396 R 5 PET O12 OSL -0.340000 15.9990 0 3397 R 5 PET C3 CTL2 -0.050000 12.0110 0 3398 R 5 PET H31 HAL2 0.090000 1.0080 0 3399 R 5 PET H32 HAL2 0.090000 1.0080 0 3400 R 5 PET CZ CAP 0.100000 12.0110 0 3401 R 5 PET C2 CL 0.630000 12.0110 0 3402 R 5 PET O21 OBL -0.520000 15.9990 0 3403 R 5 PET O22 OSL -0.340000 15.9990 0 3404 R 5 PET C4 CTL2 -0.050000 12.0110 0 3405 R 5 PET H41 HAL2 0.090000 1.0080 0 3406 R 5 PET H42 HAL2 0.090000 1.0080 0 3407 R 6 PET CD1 CAP -0.115000 12.0110 0 3408 R 6 PET HD1 HP 0.115000 1.0080 0 3409 R 6 PET CE1 CAP -0.115000 12.0110 0 3410 R 6 PET HE1 HP 0.115000 1.0080 0 3411 R 6 PET CD2 CAP -0.115000 12.0110 0 3412 R 6 PET HD2 HP 0.115000 1.0080 0 3413 R 6 PET CE2 CAP -0.115000 12.0110 0 3414 R 6 PET HE2 HP 0.115000 1.0080 0 3415 R 6 PET CG CAP 0.100000 12.0110 0 3416 R 6 PET C1 CL 0.630000 12.0110 0 3417 R 6 PET O11 OBL -0.520000 15.9990 0 3418 R 6 PET O12 OSL -0.340000 15.9990 0 3419 R 6 PET C3 CTL2 -0.050000 12.0110 0 3420 R 6 PET H31 HAL2 0.090000 1.0080 0 3421 R 6 PET H32 HAL2 0.090000 1.0080 0 3422 R 6 PET CZ CAP 0.100000 12.0110 0 3423 R 6 PET C2 CL 0.630000 12.0110 0 3424 R 6 PET O21 OBL -0.520000 15.9990 0 3425 R 6 PET O22 OSL -0.340000 15.9990 0 3426 R 6 PET C4 CTL2 -0.050000 12.0110 0 3427 R 6 PET H41 HAL2 0.090000 1.0080 0 3428 R 6 PET H42 HAL2 0.090000 1.0080 0 3429 R 7 PET CD1 CAP -0.115000 12.0110 0 3430 R 7 PET HD1 HP 0.115000 1.0080 0 3431 R 7 PET CE1 CAP -0.115000 12.0110 0 3432 R 7 PET HE1 HP 0.115000 1.0080 0 3433 R 7 PET CD2 CAP -0.115000 12.0110 0 3434 R 7 PET HD2 HP 0.115000 1.0080 0 3435 R 7 PET CE2 CAP -0.115000 12.0110 0 3436 R 7 PET HE2 HP 0.115000 1.0080 0 3437 R 7 PET CG CAP 0.100000 12.0110 0 3438 R 7 PET C1 CL 0.630000 12.0110 0 3439 R 7 PET O11 OBL -0.520000 15.9990 0 3440 R 7 PET O12 OSL -0.340000 15.9990 0 3441 R 7 PET C3 CTL2 -0.050000 12.0110 0 3442 R 7 PET H31 HAL2 0.090000 1.0080 0 3443 R 7 PET H32 HAL2 0.090000 1.0080 0 3444 R 7 PET CZ CAP 0.100000 12.0110 0 3445 R 7 PET C2 CL 0.630000 12.0110 0 3446 R 7 PET O21 OBL -0.520000 15.9990 0 3447 R 7 PET O22 OSL -0.340000 15.9990 0 3448 R 7 PET C4 CTL2 -0.050000 12.0110 0 3449 R 7 PET H41 HAL2 0.090000 1.0080 0 3450 R 7 PET H42 HAL2 0.090000 1.0080 0 3451 R 8 PET CD1 CAP -0.115000 12.0110 0 3452 R 8 PET HD1 HP 0.115000 1.0080 0 3453 R 8 PET CE1 CAP -0.115000 12.0110 0 3454 R 8 PET HE1 HP 0.115000 1.0080 0 3455 R 8 PET CD2 CAP -0.115000 12.0110 0 3456 R 8 PET HD2 HP 0.115000 1.0080 0 3457 R 8 PET CE2 CAP -0.115000 12.0110 0 3458 R 8 PET HE2 HP 0.115000 1.0080 0 3459 R 8 PET CG CAP 0.100000 12.0110 0 3460 R 8 PET C1 CL 0.630000 12.0110 0 3461 R 8 PET O11 OBL -0.520000 15.9990 0 3462 R 8 PET O12 OSL -0.340000 15.9990 0 3463 R 8 PET C3 CTL2 -0.050000 12.0110 0 3464 R 8 PET H31 HAL2 0.090000 1.0080 0 3465 R 8 PET H32 HAL2 0.090000 1.0080 0 3466 R 8 PET CZ CAP 0.100000 12.0110 0 3467 R 8 PET C2 CL 0.630000 12.0110 0 3468 R 8 PET O21 OBL -0.520000 15.9990 0 3469 R 8 PET O22 OSL -0.340000 15.9990 0 3470 R 8 PET C4 CTL2 -0.050000 12.0110 0 3471 R 8 PET H41 HAL2 0.090000 1.0080 0 3472 R 8 PET H42 HAL2 0.090000 1.0080 0 3473 R 9 PET C1 CD 0.750000 12.0110 0 3474 R 9 PET O11 OB -0.550000 15.9990 0 3475 R 9 PET O12 OH1 -0.610000 15.9990 0 3476 R 9 PET CG CAP -0.030000 12.0110 0 3477 R 9 PET H12 H 0.440000 1.0080 0 3478 R 9 PET CD1 CAP -0.115000 12.0110 0 3479 R 9 PET HD1 HP 0.115000 1.0080 0 3480 R 9 PET CE1 CAP -0.115000 12.0110 0 3481 R 9 PET HE1 HP 0.115000 1.0080 0 3482 R 9 PET CD2 CAP -0.115000 12.0110 0 3483 R 9 PET HD2 HP 0.115000 1.0080 0 3484 R 9 PET CE2 CAP -0.115000 12.0110 0 3485 R 9 PET HE2 HP 0.115000 1.0080 0 3486 R 9 PET CZ CAP 0.100000 12.0110 0 3487 R 9 PET C2 CL 0.630000 12.0110 0 3488 R 9 PET O21 OBL -0.520000 15.9990 0 3489 R 9 PET O22 OSL -0.340000 15.9990 0 3490 R 9 PET C4 CTL2 -0.050000 12.0110 0 3491 R 9 PET H41 HAL2 0.090000 1.0080 0 3492 R 9 PET H42 HAL2 0.090000 1.0080 0 3493 S 1 PET C2 CD 0.750000 12.0110 0 3494 S 1 PET O21 OB -0.550000 15.9990 0 3495 S 1 PET O22 OH1 -0.610000 15.9990 0 3496 S 1 PET CZ CAP -0.030000 12.0110 0 3497 S 1 PET H22 H 0.440000 1.0080 0 3498 S 1 PET CD1 CAP -0.115000 12.0110 0 3499 S 1 PET HD1 HP 0.115000 1.0080 0 3500 S 1 PET CE1 CAP -0.115000 12.0110 0 3501 S 1 PET HE1 HP 0.115000 1.0080 0 3502 S 1 PET CD2 CAP -0.115000 12.0110 0 3503 S 1 PET HD2 HP 0.115000 1.0080 0 3504 S 1 PET CE2 CAP -0.115000 12.0110 0 3505 S 1 PET HE2 HP 0.115000 1.0080 0 3506 S 1 PET CG CAP 0.100000 12.0110 0 3507 S 1 PET C1 CL 0.630000 12.0110 0 3508 S 1 PET O11 OBL -0.520000 15.9990 0 3509 S 1 PET O12 OSL -0.340000 15.9990 0 3510 S 1 PET C3 CTL2 -0.050000 12.0110 0 3511 S 1 PET H31 HAL2 0.090000 1.0080 0 3512 S 1 PET H32 HAL2 0.090000 1.0080 0 3513 S 2 PET CD1 CAP -0.115000 12.0110 0 3514 S 2 PET HD1 HP 0.115000 1.0080 0 3515 S 2 PET CE1 CAP -0.115000 12.0110 0 3516 S 2 PET HE1 HP 0.115000 1.0080 0 3517 S 2 PET CD2 CAP -0.115000 12.0110 0 3518 S 2 PET HD2 HP 0.115000 1.0080 0 3519 S 2 PET CE2 CAP -0.115000 12.0110 0 3520 S 2 PET HE2 HP 0.115000 1.0080 0 3521 S 2 PET CG CAP 0.100000 12.0110 0 3522 S 2 PET C1 CL 0.630000 12.0110 0 3523 S 2 PET O11 OBL -0.520000 15.9990 0 3524 S 2 PET O12 OSL -0.340000 15.9990 0 3525 S 2 PET C3 CTL2 -0.050000 12.0110 0 3526 S 2 PET H31 HAL2 0.090000 1.0080 0 3527 S 2 PET H32 HAL2 0.090000 1.0080 0 3528 S 2 PET CZ CAP 0.100000 12.0110 0 3529 S 2 PET C2 CL 0.630000 12.0110 0 3530 S 2 PET O21 OBL -0.520000 15.9990 0 3531 S 2 PET O22 OSL -0.340000 15.9990 0 3532 S 2 PET C4 CTL2 -0.050000 12.0110 0 3533 S 2 PET H41 HAL2 0.090000 1.0080 0 3534 S 2 PET H42 HAL2 0.090000 1.0080 0 3535 S 3 PET CD1 CAP -0.115000 12.0110 0 3536 S 3 PET HD1 HP 0.115000 1.0080 0 3537 S 3 PET CE1 CAP -0.115000 12.0110 0 3538 S 3 PET HE1 HP 0.115000 1.0080 0 3539 S 3 PET CD2 CAP -0.115000 12.0110 0 3540 S 3 PET HD2 HP 0.115000 1.0080 0 3541 S 3 PET CE2 CAP -0.115000 12.0110 0 3542 S 3 PET HE2 HP 0.115000 1.0080 0 3543 S 3 PET CG CAP 0.100000 12.0110 0 3544 S 3 PET C1 CL 0.630000 12.0110 0 3545 S 3 PET O11 OBL -0.520000 15.9990 0 3546 S 3 PET O12 OSL -0.340000 15.9990 0 3547 S 3 PET C3 CTL2 -0.050000 12.0110 0 3548 S 3 PET H31 HAL2 0.090000 1.0080 0 3549 S 3 PET H32 HAL2 0.090000 1.0080 0 3550 S 3 PET CZ CAP 0.100000 12.0110 0 3551 S 3 PET C2 CL 0.630000 12.0110 0 3552 S 3 PET O21 OBL -0.520000 15.9990 0 3553 S 3 PET O22 OSL -0.340000 15.9990 0 3554 S 3 PET C4 CTL2 -0.050000 12.0110 0 3555 S 3 PET H41 HAL2 0.090000 1.0080 0 3556 S 3 PET H42 HAL2 0.090000 1.0080 0 3557 S 4 PET CD1 CAP -0.115000 12.0110 0 3558 S 4 PET HD1 HP 0.115000 1.0080 0 3559 S 4 PET CE1 CAP -0.115000 12.0110 0 3560 S 4 PET HE1 HP 0.115000 1.0080 0 3561 S 4 PET CD2 CAP -0.115000 12.0110 0 3562 S 4 PET HD2 HP 0.115000 1.0080 0 3563 S 4 PET CE2 CAP -0.115000 12.0110 0 3564 S 4 PET HE2 HP 0.115000 1.0080 0 3565 S 4 PET CG CAP 0.100000 12.0110 0 3566 S 4 PET C1 CL 0.630000 12.0110 0 3567 S 4 PET O11 OBL -0.520000 15.9990 0 3568 S 4 PET O12 OSL -0.340000 15.9990 0 3569 S 4 PET C3 CTL2 -0.050000 12.0110 0 3570 S 4 PET H31 HAL2 0.090000 1.0080 0 3571 S 4 PET H32 HAL2 0.090000 1.0080 0 3572 S 4 PET CZ CAP 0.100000 12.0110 0 3573 S 4 PET C2 CL 0.630000 12.0110 0 3574 S 4 PET O21 OBL -0.520000 15.9990 0 3575 S 4 PET O22 OSL -0.340000 15.9990 0 3576 S 4 PET C4 CTL2 -0.050000 12.0110 0 3577 S 4 PET H41 HAL2 0.090000 1.0080 0 3578 S 4 PET H42 HAL2 0.090000 1.0080 0 3579 S 5 PET CD1 CAP -0.115000 12.0110 0 3580 S 5 PET HD1 HP 0.115000 1.0080 0 3581 S 5 PET CE1 CAP -0.115000 12.0110 0 3582 S 5 PET HE1 HP 0.115000 1.0080 0 3583 S 5 PET CD2 CAP -0.115000 12.0110 0 3584 S 5 PET HD2 HP 0.115000 1.0080 0 3585 S 5 PET CE2 CAP -0.115000 12.0110 0 3586 S 5 PET HE2 HP 0.115000 1.0080 0 3587 S 5 PET CG CAP 0.100000 12.0110 0 3588 S 5 PET C1 CL 0.630000 12.0110 0 3589 S 5 PET O11 OBL -0.520000 15.9990 0 3590 S 5 PET O12 OSL -0.340000 15.9990 0 3591 S 5 PET C3 CTL2 -0.050000 12.0110 0 3592 S 5 PET H31 HAL2 0.090000 1.0080 0 3593 S 5 PET H32 HAL2 0.090000 1.0080 0 3594 S 5 PET CZ CAP 0.100000 12.0110 0 3595 S 5 PET C2 CL 0.630000 12.0110 0 3596 S 5 PET O21 OBL -0.520000 15.9990 0 3597 S 5 PET O22 OSL -0.340000 15.9990 0 3598 S 5 PET C4 CTL2 -0.050000 12.0110 0 3599 S 5 PET H41 HAL2 0.090000 1.0080 0 3600 S 5 PET H42 HAL2 0.090000 1.0080 0 3601 S 6 PET CD1 CAP -0.115000 12.0110 0 3602 S 6 PET HD1 HP 0.115000 1.0080 0 3603 S 6 PET CE1 CAP -0.115000 12.0110 0 3604 S 6 PET HE1 HP 0.115000 1.0080 0 3605 S 6 PET CD2 CAP -0.115000 12.0110 0 3606 S 6 PET HD2 HP 0.115000 1.0080 0 3607 S 6 PET CE2 CAP -0.115000 12.0110 0 3608 S 6 PET HE2 HP 0.115000 1.0080 0 3609 S 6 PET CG CAP 0.100000 12.0110 0 3610 S 6 PET C1 CL 0.630000 12.0110 0 3611 S 6 PET O11 OBL -0.520000 15.9990 0 3612 S 6 PET O12 OSL -0.340000 15.9990 0 3613 S 6 PET C3 CTL2 -0.050000 12.0110 0 3614 S 6 PET H31 HAL2 0.090000 1.0080 0 3615 S 6 PET H32 HAL2 0.090000 1.0080 0 3616 S 6 PET CZ CAP 0.100000 12.0110 0 3617 S 6 PET C2 CL 0.630000 12.0110 0 3618 S 6 PET O21 OBL -0.520000 15.9990 0 3619 S 6 PET O22 OSL -0.340000 15.9990 0 3620 S 6 PET C4 CTL2 -0.050000 12.0110 0 3621 S 6 PET H41 HAL2 0.090000 1.0080 0 3622 S 6 PET H42 HAL2 0.090000 1.0080 0 3623 S 7 PET CD1 CAP -0.115000 12.0110 0 3624 S 7 PET HD1 HP 0.115000 1.0080 0 3625 S 7 PET CE1 CAP -0.115000 12.0110 0 3626 S 7 PET HE1 HP 0.115000 1.0080 0 3627 S 7 PET CD2 CAP -0.115000 12.0110 0 3628 S 7 PET HD2 HP 0.115000 1.0080 0 3629 S 7 PET CE2 CAP -0.115000 12.0110 0 3630 S 7 PET HE2 HP 0.115000 1.0080 0 3631 S 7 PET CG CAP 0.100000 12.0110 0 3632 S 7 PET C1 CL 0.630000 12.0110 0 3633 S 7 PET O11 OBL -0.520000 15.9990 0 3634 S 7 PET O12 OSL -0.340000 15.9990 0 3635 S 7 PET C3 CTL2 -0.050000 12.0110 0 3636 S 7 PET H31 HAL2 0.090000 1.0080 0 3637 S 7 PET H32 HAL2 0.090000 1.0080 0 3638 S 7 PET CZ CAP 0.100000 12.0110 0 3639 S 7 PET C2 CL 0.630000 12.0110 0 3640 S 7 PET O21 OBL -0.520000 15.9990 0 3641 S 7 PET O22 OSL -0.340000 15.9990 0 3642 S 7 PET C4 CTL2 -0.050000 12.0110 0 3643 S 7 PET H41 HAL2 0.090000 1.0080 0 3644 S 7 PET H42 HAL2 0.090000 1.0080 0 3645 S 8 PET CD1 CAP -0.115000 12.0110 0 3646 S 8 PET HD1 HP 0.115000 1.0080 0 3647 S 8 PET CE1 CAP -0.115000 12.0110 0 3648 S 8 PET HE1 HP 0.115000 1.0080 0 3649 S 8 PET CD2 CAP -0.115000 12.0110 0 3650 S 8 PET HD2 HP 0.115000 1.0080 0 3651 S 8 PET CE2 CAP -0.115000 12.0110 0 3652 S 8 PET HE2 HP 0.115000 1.0080 0 3653 S 8 PET CG CAP 0.100000 12.0110 0 3654 S 8 PET C1 CL 0.630000 12.0110 0 3655 S 8 PET O11 OBL -0.520000 15.9990 0 3656 S 8 PET O12 OSL -0.340000 15.9990 0 3657 S 8 PET C3 CTL2 -0.050000 12.0110 0 3658 S 8 PET H31 HAL2 0.090000 1.0080 0 3659 S 8 PET H32 HAL2 0.090000 1.0080 0 3660 S 8 PET CZ CAP 0.100000 12.0110 0 3661 S 8 PET C2 CL 0.630000 12.0110 0 3662 S 8 PET O21 OBL -0.520000 15.9990 0 3663 S 8 PET O22 OSL -0.340000 15.9990 0 3664 S 8 PET C4 CTL2 -0.050000 12.0110 0 3665 S 8 PET H41 HAL2 0.090000 1.0080 0 3666 S 8 PET H42 HAL2 0.090000 1.0080 0 3667 S 9 PET C1 CD 0.750000 12.0110 0 3668 S 9 PET O11 OB -0.550000 15.9990 0 3669 S 9 PET O12 OH1 -0.610000 15.9990 0 3670 S 9 PET CG CAP -0.030000 12.0110 0 3671 S 9 PET H12 H 0.440000 1.0080 0 3672 S 9 PET CD1 CAP -0.115000 12.0110 0 3673 S 9 PET HD1 HP 0.115000 1.0080 0 3674 S 9 PET CE1 CAP -0.115000 12.0110 0 3675 S 9 PET HE1 HP 0.115000 1.0080 0 3676 S 9 PET CD2 CAP -0.115000 12.0110 0 3677 S 9 PET HD2 HP 0.115000 1.0080 0 3678 S 9 PET CE2 CAP -0.115000 12.0110 0 3679 S 9 PET HE2 HP 0.115000 1.0080 0 3680 S 9 PET CZ CAP 0.100000 12.0110 0 3681 S 9 PET C2 CL 0.630000 12.0110 0 3682 S 9 PET O21 OBL -0.520000 15.9990 0 3683 S 9 PET O22 OSL -0.340000 15.9990 0 3684 S 9 PET C4 CTL2 -0.050000 12.0110 0 3685 S 9 PET H41 HAL2 0.090000 1.0080 0 3686 S 9 PET H42 HAL2 0.090000 1.0080 0 3687 T 1 PET C2 CD 0.750000 12.0110 0 3688 T 1 PET O21 OB -0.550000 15.9990 0 3689 T 1 PET O22 OH1 -0.610000 15.9990 0 3690 T 1 PET CZ CAP -0.030000 12.0110 0 3691 T 1 PET H22 H 0.440000 1.0080 0 3692 T 1 PET CD1 CAP -0.115000 12.0110 0 3693 T 1 PET HD1 HP 0.115000 1.0080 0 3694 T 1 PET CE1 CAP -0.115000 12.0110 0 3695 T 1 PET HE1 HP 0.115000 1.0080 0 3696 T 1 PET CD2 CAP -0.115000 12.0110 0 3697 T 1 PET HD2 HP 0.115000 1.0080 0 3698 T 1 PET CE2 CAP -0.115000 12.0110 0 3699 T 1 PET HE2 HP 0.115000 1.0080 0 3700 T 1 PET CG CAP 0.100000 12.0110 0 3701 T 1 PET C1 CL 0.630000 12.0110 0 3702 T 1 PET O11 OBL -0.520000 15.9990 0 3703 T 1 PET O12 OSL -0.340000 15.9990 0 3704 T 1 PET C3 CTL2 -0.050000 12.0110 0 3705 T 1 PET H31 HAL2 0.090000 1.0080 0 3706 T 1 PET H32 HAL2 0.090000 1.0080 0 3707 T 2 PET CD1 CAP -0.115000 12.0110 0 3708 T 2 PET HD1 HP 0.115000 1.0080 0 3709 T 2 PET CE1 CAP -0.115000 12.0110 0 3710 T 2 PET HE1 HP 0.115000 1.0080 0 3711 T 2 PET CD2 CAP -0.115000 12.0110 0 3712 T 2 PET HD2 HP 0.115000 1.0080 0 3713 T 2 PET CE2 CAP -0.115000 12.0110 0 3714 T 2 PET HE2 HP 0.115000 1.0080 0 3715 T 2 PET CG CAP 0.100000 12.0110 0 3716 T 2 PET C1 CL 0.630000 12.0110 0 3717 T 2 PET O11 OBL -0.520000 15.9990 0 3718 T 2 PET O12 OSL -0.340000 15.9990 0 3719 T 2 PET C3 CTL2 -0.050000 12.0110 0 3720 T 2 PET H31 HAL2 0.090000 1.0080 0 3721 T 2 PET H32 HAL2 0.090000 1.0080 0 3722 T 2 PET CZ CAP 0.100000 12.0110 0 3723 T 2 PET C2 CL 0.630000 12.0110 0 3724 T 2 PET O21 OBL -0.520000 15.9990 0 3725 T 2 PET O22 OSL -0.340000 15.9990 0 3726 T 2 PET C4 CTL2 -0.050000 12.0110 0 3727 T 2 PET H41 HAL2 0.090000 1.0080 0 3728 T 2 PET H42 HAL2 0.090000 1.0080 0 3729 T 3 PET CD1 CAP -0.115000 12.0110 0 3730 T 3 PET HD1 HP 0.115000 1.0080 0 3731 T 3 PET CE1 CAP -0.115000 12.0110 0 3732 T 3 PET HE1 HP 0.115000 1.0080 0 3733 T 3 PET CD2 CAP -0.115000 12.0110 0 3734 T 3 PET HD2 HP 0.115000 1.0080 0 3735 T 3 PET CE2 CAP -0.115000 12.0110 0 3736 T 3 PET HE2 HP 0.115000 1.0080 0 3737 T 3 PET CG CAP 0.100000 12.0110 0 3738 T 3 PET C1 CL 0.630000 12.0110 0 3739 T 3 PET O11 OBL -0.520000 15.9990 0 3740 T 3 PET O12 OSL -0.340000 15.9990 0 3741 T 3 PET C3 CTL2 -0.050000 12.0110 0 3742 T 3 PET H31 HAL2 0.090000 1.0080 0 3743 T 3 PET H32 HAL2 0.090000 1.0080 0 3744 T 3 PET CZ CAP 0.100000 12.0110 0 3745 T 3 PET C2 CL 0.630000 12.0110 0 3746 T 3 PET O21 OBL -0.520000 15.9990 0 3747 T 3 PET O22 OSL -0.340000 15.9990 0 3748 T 3 PET C4 CTL2 -0.050000 12.0110 0 3749 T 3 PET H41 HAL2 0.090000 1.0080 0 3750 T 3 PET H42 HAL2 0.090000 1.0080 0 3751 T 4 PET CD1 CAP -0.115000 12.0110 0 3752 T 4 PET HD1 HP 0.115000 1.0080 0 3753 T 4 PET CE1 CAP -0.115000 12.0110 0 3754 T 4 PET HE1 HP 0.115000 1.0080 0 3755 T 4 PET CD2 CAP -0.115000 12.0110 0 3756 T 4 PET HD2 HP 0.115000 1.0080 0 3757 T 4 PET CE2 CAP -0.115000 12.0110 0 3758 T 4 PET HE2 HP 0.115000 1.0080 0 3759 T 4 PET CG CAP 0.100000 12.0110 0 3760 T 4 PET C1 CL 0.630000 12.0110 0 3761 T 4 PET O11 OBL -0.520000 15.9990 0 3762 T 4 PET O12 OSL -0.340000 15.9990 0 3763 T 4 PET C3 CTL2 -0.050000 12.0110 0 3764 T 4 PET H31 HAL2 0.090000 1.0080 0 3765 T 4 PET H32 HAL2 0.090000 1.0080 0 3766 T 4 PET CZ CAP 0.100000 12.0110 0 3767 T 4 PET C2 CL 0.630000 12.0110 0 3768 T 4 PET O21 OBL -0.520000 15.9990 0 3769 T 4 PET O22 OSL -0.340000 15.9990 0 3770 T 4 PET C4 CTL2 -0.050000 12.0110 0 3771 T 4 PET H41 HAL2 0.090000 1.0080 0 3772 T 4 PET H42 HAL2 0.090000 1.0080 0 3773 T 5 PET CD1 CAP -0.115000 12.0110 0 3774 T 5 PET HD1 HP 0.115000 1.0080 0 3775 T 5 PET CE1 CAP -0.115000 12.0110 0 3776 T 5 PET HE1 HP 0.115000 1.0080 0 3777 T 5 PET CD2 CAP -0.115000 12.0110 0 3778 T 5 PET HD2 HP 0.115000 1.0080 0 3779 T 5 PET CE2 CAP -0.115000 12.0110 0 3780 T 5 PET HE2 HP 0.115000 1.0080 0 3781 T 5 PET CG CAP 0.100000 12.0110 0 3782 T 5 PET C1 CL 0.630000 12.0110 0 3783 T 5 PET O11 OBL -0.520000 15.9990 0 3784 T 5 PET O12 OSL -0.340000 15.9990 0 3785 T 5 PET C3 CTL2 -0.050000 12.0110 0 3786 T 5 PET H31 HAL2 0.090000 1.0080 0 3787 T 5 PET H32 HAL2 0.090000 1.0080 0 3788 T 5 PET CZ CAP 0.100000 12.0110 0 3789 T 5 PET C2 CL 0.630000 12.0110 0 3790 T 5 PET O21 OBL -0.520000 15.9990 0 3791 T 5 PET O22 OSL -0.340000 15.9990 0 3792 T 5 PET C4 CTL2 -0.050000 12.0110 0 3793 T 5 PET H41 HAL2 0.090000 1.0080 0 3794 T 5 PET H42 HAL2 0.090000 1.0080 0 3795 T 6 PET CD1 CAP -0.115000 12.0110 0 3796 T 6 PET HD1 HP 0.115000 1.0080 0 3797 T 6 PET CE1 CAP -0.115000 12.0110 0 3798 T 6 PET HE1 HP 0.115000 1.0080 0 3799 T 6 PET CD2 CAP -0.115000 12.0110 0 3800 T 6 PET HD2 HP 0.115000 1.0080 0 3801 T 6 PET CE2 CAP -0.115000 12.0110 0 3802 T 6 PET HE2 HP 0.115000 1.0080 0 3803 T 6 PET CG CAP 0.100000 12.0110 0 3804 T 6 PET C1 CL 0.630000 12.0110 0 3805 T 6 PET O11 OBL -0.520000 15.9990 0 3806 T 6 PET O12 OSL -0.340000 15.9990 0 3807 T 6 PET C3 CTL2 -0.050000 12.0110 0 3808 T 6 PET H31 HAL2 0.090000 1.0080 0 3809 T 6 PET H32 HAL2 0.090000 1.0080 0 3810 T 6 PET CZ CAP 0.100000 12.0110 0 3811 T 6 PET C2 CL 0.630000 12.0110 0 3812 T 6 PET O21 OBL -0.520000 15.9990 0 3813 T 6 PET O22 OSL -0.340000 15.9990 0 3814 T 6 PET C4 CTL2 -0.050000 12.0110 0 3815 T 6 PET H41 HAL2 0.090000 1.0080 0 3816 T 6 PET H42 HAL2 0.090000 1.0080 0 3817 T 7 PET CD1 CAP -0.115000 12.0110 0 3818 T 7 PET HD1 HP 0.115000 1.0080 0 3819 T 7 PET CE1 CAP -0.115000 12.0110 0 3820 T 7 PET HE1 HP 0.115000 1.0080 0 3821 T 7 PET CD2 CAP -0.115000 12.0110 0 3822 T 7 PET HD2 HP 0.115000 1.0080 0 3823 T 7 PET CE2 CAP -0.115000 12.0110 0 3824 T 7 PET HE2 HP 0.115000 1.0080 0 3825 T 7 PET CG CAP 0.100000 12.0110 0 3826 T 7 PET C1 CL 0.630000 12.0110 0 3827 T 7 PET O11 OBL -0.520000 15.9990 0 3828 T 7 PET O12 OSL -0.340000 15.9990 0 3829 T 7 PET C3 CTL2 -0.050000 12.0110 0 3830 T 7 PET H31 HAL2 0.090000 1.0080 0 3831 T 7 PET H32 HAL2 0.090000 1.0080 0 3832 T 7 PET CZ CAP 0.100000 12.0110 0 3833 T 7 PET C2 CL 0.630000 12.0110 0 3834 T 7 PET O21 OBL -0.520000 15.9990 0 3835 T 7 PET O22 OSL -0.340000 15.9990 0 3836 T 7 PET C4 CTL2 -0.050000 12.0110 0 3837 T 7 PET H41 HAL2 0.090000 1.0080 0 3838 T 7 PET H42 HAL2 0.090000 1.0080 0 3839 T 8 PET CD1 CAP -0.115000 12.0110 0 3840 T 8 PET HD1 HP 0.115000 1.0080 0 3841 T 8 PET CE1 CAP -0.115000 12.0110 0 3842 T 8 PET HE1 HP 0.115000 1.0080 0 3843 T 8 PET CD2 CAP -0.115000 12.0110 0 3844 T 8 PET HD2 HP 0.115000 1.0080 0 3845 T 8 PET CE2 CAP -0.115000 12.0110 0 3846 T 8 PET HE2 HP 0.115000 1.0080 0 3847 T 8 PET CG CAP 0.100000 12.0110 0 3848 T 8 PET C1 CL 0.630000 12.0110 0 3849 T 8 PET O11 OBL -0.520000 15.9990 0 3850 T 8 PET O12 OSL -0.340000 15.9990 0 3851 T 8 PET C3 CTL2 -0.050000 12.0110 0 3852 T 8 PET H31 HAL2 0.090000 1.0080 0 3853 T 8 PET H32 HAL2 0.090000 1.0080 0 3854 T 8 PET CZ CAP 0.100000 12.0110 0 3855 T 8 PET C2 CL 0.630000 12.0110 0 3856 T 8 PET O21 OBL -0.520000 15.9990 0 3857 T 8 PET O22 OSL -0.340000 15.9990 0 3858 T 8 PET C4 CTL2 -0.050000 12.0110 0 3859 T 8 PET H41 HAL2 0.090000 1.0080 0 3860 T 8 PET H42 HAL2 0.090000 1.0080 0 3861 T 9 PET C1 CD 0.750000 12.0110 0 3862 T 9 PET O11 OB -0.550000 15.9990 0 3863 T 9 PET O12 OH1 -0.610000 15.9990 0 3864 T 9 PET CG CAP -0.030000 12.0110 0 3865 T 9 PET H12 H 0.440000 1.0080 0 3866 T 9 PET CD1 CAP -0.115000 12.0110 0 3867 T 9 PET HD1 HP 0.115000 1.0080 0 3868 T 9 PET CE1 CAP -0.115000 12.0110 0 3869 T 9 PET HE1 HP 0.115000 1.0080 0 3870 T 9 PET CD2 CAP -0.115000 12.0110 0 3871 T 9 PET HD2 HP 0.115000 1.0080 0 3872 T 9 PET CE2 CAP -0.115000 12.0110 0 3873 T 9 PET HE2 HP 0.115000 1.0080 0 3874 T 9 PET CZ CAP 0.100000 12.0110 0 3875 T 9 PET C2 CL 0.630000 12.0110 0 3876 T 9 PET O21 OBL -0.520000 15.9990 0 3877 T 9 PET O22 OSL -0.340000 15.9990 0 3878 T 9 PET C4 CTL2 -0.050000 12.0110 0 3879 T 9 PET H41 HAL2 0.090000 1.0080 0 3880 T 9 PET H42 HAL2 0.090000 1.0080 0 3881 U 1 PET C2 CD 0.750000 12.0110 0 3882 U 1 PET O21 OB -0.550000 15.9990 0 3883 U 1 PET O22 OH1 -0.610000 15.9990 0 3884 U 1 PET CZ CAP -0.030000 12.0110 0 3885 U 1 PET H22 H 0.440000 1.0080 0 3886 U 1 PET CD1 CAP -0.115000 12.0110 0 3887 U 1 PET HD1 HP 0.115000 1.0080 0 3888 U 1 PET CE1 CAP -0.115000 12.0110 0 3889 U 1 PET HE1 HP 0.115000 1.0080 0 3890 U 1 PET CD2 CAP -0.115000 12.0110 0 3891 U 1 PET HD2 HP 0.115000 1.0080 0 3892 U 1 PET CE2 CAP -0.115000 12.0110 0 3893 U 1 PET HE2 HP 0.115000 1.0080 0 3894 U 1 PET CG CAP 0.100000 12.0110 0 3895 U 1 PET C1 CL 0.630000 12.0110 0 3896 U 1 PET O11 OBL -0.520000 15.9990 0 3897 U 1 PET O12 OSL -0.340000 15.9990 0 3898 U 1 PET C3 CTL2 -0.050000 12.0110 0 3899 U 1 PET H31 HAL2 0.090000 1.0080 0 3900 U 1 PET H32 HAL2 0.090000 1.0080 0 3901 U 2 PET CD1 CAP -0.115000 12.0110 0 3902 U 2 PET HD1 HP 0.115000 1.0080 0 3903 U 2 PET CE1 CAP -0.115000 12.0110 0 3904 U 2 PET HE1 HP 0.115000 1.0080 0 3905 U 2 PET CD2 CAP -0.115000 12.0110 0 3906 U 2 PET HD2 HP 0.115000 1.0080 0 3907 U 2 PET CE2 CAP -0.115000 12.0110 0 3908 U 2 PET HE2 HP 0.115000 1.0080 0 3909 U 2 PET CG CAP 0.100000 12.0110 0 3910 U 2 PET C1 CL 0.630000 12.0110 0 3911 U 2 PET O11 OBL -0.520000 15.9990 0 3912 U 2 PET O12 OSL -0.340000 15.9990 0 3913 U 2 PET C3 CTL2 -0.050000 12.0110 0 3914 U 2 PET H31 HAL2 0.090000 1.0080 0 3915 U 2 PET H32 HAL2 0.090000 1.0080 0 3916 U 2 PET CZ CAP 0.100000 12.0110 0 3917 U 2 PET C2 CL 0.630000 12.0110 0 3918 U 2 PET O21 OBL -0.520000 15.9990 0 3919 U 2 PET O22 OSL -0.340000 15.9990 0 3920 U 2 PET C4 CTL2 -0.050000 12.0110 0 3921 U 2 PET H41 HAL2 0.090000 1.0080 0 3922 U 2 PET H42 HAL2 0.090000 1.0080 0 3923 U 3 PET CD1 CAP -0.115000 12.0110 0 3924 U 3 PET HD1 HP 0.115000 1.0080 0 3925 U 3 PET CE1 CAP -0.115000 12.0110 0 3926 U 3 PET HE1 HP 0.115000 1.0080 0 3927 U 3 PET CD2 CAP -0.115000 12.0110 0 3928 U 3 PET HD2 HP 0.115000 1.0080 0 3929 U 3 PET CE2 CAP -0.115000 12.0110 0 3930 U 3 PET HE2 HP 0.115000 1.0080 0 3931 U 3 PET CG CAP 0.100000 12.0110 0 3932 U 3 PET C1 CL 0.630000 12.0110 0 3933 U 3 PET O11 OBL -0.520000 15.9990 0 3934 U 3 PET O12 OSL -0.340000 15.9990 0 3935 U 3 PET C3 CTL2 -0.050000 12.0110 0 3936 U 3 PET H31 HAL2 0.090000 1.0080 0 3937 U 3 PET H32 HAL2 0.090000 1.0080 0 3938 U 3 PET CZ CAP 0.100000 12.0110 0 3939 U 3 PET C2 CL 0.630000 12.0110 0 3940 U 3 PET O21 OBL -0.520000 15.9990 0 3941 U 3 PET O22 OSL -0.340000 15.9990 0 3942 U 3 PET C4 CTL2 -0.050000 12.0110 0 3943 U 3 PET H41 HAL2 0.090000 1.0080 0 3944 U 3 PET H42 HAL2 0.090000 1.0080 0 3945 U 4 PET CD1 CAP -0.115000 12.0110 0 3946 U 4 PET HD1 HP 0.115000 1.0080 0 3947 U 4 PET CE1 CAP -0.115000 12.0110 0 3948 U 4 PET HE1 HP 0.115000 1.0080 0 3949 U 4 PET CD2 CAP -0.115000 12.0110 0 3950 U 4 PET HD2 HP 0.115000 1.0080 0 3951 U 4 PET CE2 CAP -0.115000 12.0110 0 3952 U 4 PET HE2 HP 0.115000 1.0080 0 3953 U 4 PET CG CAP 0.100000 12.0110 0 3954 U 4 PET C1 CL 0.630000 12.0110 0 3955 U 4 PET O11 OBL -0.520000 15.9990 0 3956 U 4 PET O12 OSL -0.340000 15.9990 0 3957 U 4 PET C3 CTL2 -0.050000 12.0110 0 3958 U 4 PET H31 HAL2 0.090000 1.0080 0 3959 U 4 PET H32 HAL2 0.090000 1.0080 0 3960 U 4 PET CZ CAP 0.100000 12.0110 0 3961 U 4 PET C2 CL 0.630000 12.0110 0 3962 U 4 PET O21 OBL -0.520000 15.9990 0 3963 U 4 PET O22 OSL -0.340000 15.9990 0 3964 U 4 PET C4 CTL2 -0.050000 12.0110 0 3965 U 4 PET H41 HAL2 0.090000 1.0080 0 3966 U 4 PET H42 HAL2 0.090000 1.0080 0 3967 U 5 PET CD1 CAP -0.115000 12.0110 0 3968 U 5 PET HD1 HP 0.115000 1.0080 0 3969 U 5 PET CE1 CAP -0.115000 12.0110 0 3970 U 5 PET HE1 HP 0.115000 1.0080 0 3971 U 5 PET CD2 CAP -0.115000 12.0110 0 3972 U 5 PET HD2 HP 0.115000 1.0080 0 3973 U 5 PET CE2 CAP -0.115000 12.0110 0 3974 U 5 PET HE2 HP 0.115000 1.0080 0 3975 U 5 PET CG CAP 0.100000 12.0110 0 3976 U 5 PET C1 CL 0.630000 12.0110 0 3977 U 5 PET O11 OBL -0.520000 15.9990 0 3978 U 5 PET O12 OSL -0.340000 15.9990 0 3979 U 5 PET C3 CTL2 -0.050000 12.0110 0 3980 U 5 PET H31 HAL2 0.090000 1.0080 0 3981 U 5 PET H32 HAL2 0.090000 1.0080 0 3982 U 5 PET CZ CAP 0.100000 12.0110 0 3983 U 5 PET C2 CL 0.630000 12.0110 0 3984 U 5 PET O21 OBL -0.520000 15.9990 0 3985 U 5 PET O22 OSL -0.340000 15.9990 0 3986 U 5 PET C4 CTL2 -0.050000 12.0110 0 3987 U 5 PET H41 HAL2 0.090000 1.0080 0 3988 U 5 PET H42 HAL2 0.090000 1.0080 0 3989 U 6 PET CD1 CAP -0.115000 12.0110 0 3990 U 6 PET HD1 HP 0.115000 1.0080 0 3991 U 6 PET CE1 CAP -0.115000 12.0110 0 3992 U 6 PET HE1 HP 0.115000 1.0080 0 3993 U 6 PET CD2 CAP -0.115000 12.0110 0 3994 U 6 PET HD2 HP 0.115000 1.0080 0 3995 U 6 PET CE2 CAP -0.115000 12.0110 0 3996 U 6 PET HE2 HP 0.115000 1.0080 0 3997 U 6 PET CG CAP 0.100000 12.0110 0 3998 U 6 PET C1 CL 0.630000 12.0110 0 3999 U 6 PET O11 OBL -0.520000 15.9990 0 4000 U 6 PET O12 OSL -0.340000 15.9990 0 4001 U 6 PET C3 CTL2 -0.050000 12.0110 0 4002 U 6 PET H31 HAL2 0.090000 1.0080 0 4003 U 6 PET H32 HAL2 0.090000 1.0080 0 4004 U 6 PET CZ CAP 0.100000 12.0110 0 4005 U 6 PET C2 CL 0.630000 12.0110 0 4006 U 6 PET O21 OBL -0.520000 15.9990 0 4007 U 6 PET O22 OSL -0.340000 15.9990 0 4008 U 6 PET C4 CTL2 -0.050000 12.0110 0 4009 U 6 PET H41 HAL2 0.090000 1.0080 0 4010 U 6 PET H42 HAL2 0.090000 1.0080 0 4011 U 7 PET CD1 CAP -0.115000 12.0110 0 4012 U 7 PET HD1 HP 0.115000 1.0080 0 4013 U 7 PET CE1 CAP -0.115000 12.0110 0 4014 U 7 PET HE1 HP 0.115000 1.0080 0 4015 U 7 PET CD2 CAP -0.115000 12.0110 0 4016 U 7 PET HD2 HP 0.115000 1.0080 0 4017 U 7 PET CE2 CAP -0.115000 12.0110 0 4018 U 7 PET HE2 HP 0.115000 1.0080 0 4019 U 7 PET CG CAP 0.100000 12.0110 0 4020 U 7 PET C1 CL 0.630000 12.0110 0 4021 U 7 PET O11 OBL -0.520000 15.9990 0 4022 U 7 PET O12 OSL -0.340000 15.9990 0 4023 U 7 PET C3 CTL2 -0.050000 12.0110 0 4024 U 7 PET H31 HAL2 0.090000 1.0080 0 4025 U 7 PET H32 HAL2 0.090000 1.0080 0 4026 U 7 PET CZ CAP 0.100000 12.0110 0 4027 U 7 PET C2 CL 0.630000 12.0110 0 4028 U 7 PET O21 OBL -0.520000 15.9990 0 4029 U 7 PET O22 OSL -0.340000 15.9990 0 4030 U 7 PET C4 CTL2 -0.050000 12.0110 0 4031 U 7 PET H41 HAL2 0.090000 1.0080 0 4032 U 7 PET H42 HAL2 0.090000 1.0080 0 4033 U 8 PET CD1 CAP -0.115000 12.0110 0 4034 U 8 PET HD1 HP 0.115000 1.0080 0 4035 U 8 PET CE1 CAP -0.115000 12.0110 0 4036 U 8 PET HE1 HP 0.115000 1.0080 0 4037 U 8 PET CD2 CAP -0.115000 12.0110 0 4038 U 8 PET HD2 HP 0.115000 1.0080 0 4039 U 8 PET CE2 CAP -0.115000 12.0110 0 4040 U 8 PET HE2 HP 0.115000 1.0080 0 4041 U 8 PET CG CAP 0.100000 12.0110 0 4042 U 8 PET C1 CL 0.630000 12.0110 0 4043 U 8 PET O11 OBL -0.520000 15.9990 0 4044 U 8 PET O12 OSL -0.340000 15.9990 0 4045 U 8 PET C3 CTL2 -0.050000 12.0110 0 4046 U 8 PET H31 HAL2 0.090000 1.0080 0 4047 U 8 PET H32 HAL2 0.090000 1.0080 0 4048 U 8 PET CZ CAP 0.100000 12.0110 0 4049 U 8 PET C2 CL 0.630000 12.0110 0 4050 U 8 PET O21 OBL -0.520000 15.9990 0 4051 U 8 PET O22 OSL -0.340000 15.9990 0 4052 U 8 PET C4 CTL2 -0.050000 12.0110 0 4053 U 8 PET H41 HAL2 0.090000 1.0080 0 4054 U 8 PET H42 HAL2 0.090000 1.0080 0 4055 U 9 PET C1 CD 0.750000 12.0110 0 4056 U 9 PET O11 OB -0.550000 15.9990 0 4057 U 9 PET O12 OH1 -0.610000 15.9990 0 4058 U 9 PET CG CAP -0.030000 12.0110 0 4059 U 9 PET H12 H 0.440000 1.0080 0 4060 U 9 PET CD1 CAP -0.115000 12.0110 0 4061 U 9 PET HD1 HP 0.115000 1.0080 0 4062 U 9 PET CE1 CAP -0.115000 12.0110 0 4063 U 9 PET HE1 HP 0.115000 1.0080 0 4064 U 9 PET CD2 CAP -0.115000 12.0110 0 4065 U 9 PET HD2 HP 0.115000 1.0080 0 4066 U 9 PET CE2 CAP -0.115000 12.0110 0 4067 U 9 PET HE2 HP 0.115000 1.0080 0 4068 U 9 PET CZ CAP 0.100000 12.0110 0 4069 U 9 PET C2 CL 0.630000 12.0110 0 4070 U 9 PET O21 OBL -0.520000 15.9990 0 4071 U 9 PET O22 OSL -0.340000 15.9990 0 4072 U 9 PET C4 CTL2 -0.050000 12.0110 0 4073 U 9 PET H41 HAL2 0.090000 1.0080 0 4074 U 9 PET H42 HAL2 0.090000 1.0080 0 4075 V 1 PET C2 CD 0.750000 12.0110 0 4076 V 1 PET O21 OB -0.550000 15.9990 0 4077 V 1 PET O22 OH1 -0.610000 15.9990 0 4078 V 1 PET CZ CAP -0.030000 12.0110 0 4079 V 1 PET H22 H 0.440000 1.0080 0 4080 V 1 PET CD1 CAP -0.115000 12.0110 0 4081 V 1 PET HD1 HP 0.115000 1.0080 0 4082 V 1 PET CE1 CAP -0.115000 12.0110 0 4083 V 1 PET HE1 HP 0.115000 1.0080 0 4084 V 1 PET CD2 CAP -0.115000 12.0110 0 4085 V 1 PET HD2 HP 0.115000 1.0080 0 4086 V 1 PET CE2 CAP -0.115000 12.0110 0 4087 V 1 PET HE2 HP 0.115000 1.0080 0 4088 V 1 PET CG CAP 0.100000 12.0110 0 4089 V 1 PET C1 CL 0.630000 12.0110 0 4090 V 1 PET O11 OBL -0.520000 15.9990 0 4091 V 1 PET O12 OSL -0.340000 15.9990 0 4092 V 1 PET C3 CTL2 -0.050000 12.0110 0 4093 V 1 PET H31 HAL2 0.090000 1.0080 0 4094 V 1 PET H32 HAL2 0.090000 1.0080 0 4095 V 2 PET CD1 CAP -0.115000 12.0110 0 4096 V 2 PET HD1 HP 0.115000 1.0080 0 4097 V 2 PET CE1 CAP -0.115000 12.0110 0 4098 V 2 PET HE1 HP 0.115000 1.0080 0 4099 V 2 PET CD2 CAP -0.115000 12.0110 0 4100 V 2 PET HD2 HP 0.115000 1.0080 0 4101 V 2 PET CE2 CAP -0.115000 12.0110 0 4102 V 2 PET HE2 HP 0.115000 1.0080 0 4103 V 2 PET CG CAP 0.100000 12.0110 0 4104 V 2 PET C1 CL 0.630000 12.0110 0 4105 V 2 PET O11 OBL -0.520000 15.9990 0 4106 V 2 PET O12 OSL -0.340000 15.9990 0 4107 V 2 PET C3 CTL2 -0.050000 12.0110 0 4108 V 2 PET H31 HAL2 0.090000 1.0080 0 4109 V 2 PET H32 HAL2 0.090000 1.0080 0 4110 V 2 PET CZ CAP 0.100000 12.0110 0 4111 V 2 PET C2 CL 0.630000 12.0110 0 4112 V 2 PET O21 OBL -0.520000 15.9990 0 4113 V 2 PET O22 OSL -0.340000 15.9990 0 4114 V 2 PET C4 CTL2 -0.050000 12.0110 0 4115 V 2 PET H41 HAL2 0.090000 1.0080 0 4116 V 2 PET H42 HAL2 0.090000 1.0080 0 4117 V 3 PET CD1 CAP -0.115000 12.0110 0 4118 V 3 PET HD1 HP 0.115000 1.0080 0 4119 V 3 PET CE1 CAP -0.115000 12.0110 0 4120 V 3 PET HE1 HP 0.115000 1.0080 0 4121 V 3 PET CD2 CAP -0.115000 12.0110 0 4122 V 3 PET HD2 HP 0.115000 1.0080 0 4123 V 3 PET CE2 CAP -0.115000 12.0110 0 4124 V 3 PET HE2 HP 0.115000 1.0080 0 4125 V 3 PET CG CAP 0.100000 12.0110 0 4126 V 3 PET C1 CL 0.630000 12.0110 0 4127 V 3 PET O11 OBL -0.520000 15.9990 0 4128 V 3 PET O12 OSL -0.340000 15.9990 0 4129 V 3 PET C3 CTL2 -0.050000 12.0110 0 4130 V 3 PET H31 HAL2 0.090000 1.0080 0 4131 V 3 PET H32 HAL2 0.090000 1.0080 0 4132 V 3 PET CZ CAP 0.100000 12.0110 0 4133 V 3 PET C2 CL 0.630000 12.0110 0 4134 V 3 PET O21 OBL -0.520000 15.9990 0 4135 V 3 PET O22 OSL -0.340000 15.9990 0 4136 V 3 PET C4 CTL2 -0.050000 12.0110 0 4137 V 3 PET H41 HAL2 0.090000 1.0080 0 4138 V 3 PET H42 HAL2 0.090000 1.0080 0 4139 V 4 PET CD1 CAP -0.115000 12.0110 0 4140 V 4 PET HD1 HP 0.115000 1.0080 0 4141 V 4 PET CE1 CAP -0.115000 12.0110 0 4142 V 4 PET HE1 HP 0.115000 1.0080 0 4143 V 4 PET CD2 CAP -0.115000 12.0110 0 4144 V 4 PET HD2 HP 0.115000 1.0080 0 4145 V 4 PET CE2 CAP -0.115000 12.0110 0 4146 V 4 PET HE2 HP 0.115000 1.0080 0 4147 V 4 PET CG CAP 0.100000 12.0110 0 4148 V 4 PET C1 CL 0.630000 12.0110 0 4149 V 4 PET O11 OBL -0.520000 15.9990 0 4150 V 4 PET O12 OSL -0.340000 15.9990 0 4151 V 4 PET C3 CTL2 -0.050000 12.0110 0 4152 V 4 PET H31 HAL2 0.090000 1.0080 0 4153 V 4 PET H32 HAL2 0.090000 1.0080 0 4154 V 4 PET CZ CAP 0.100000 12.0110 0 4155 V 4 PET C2 CL 0.630000 12.0110 0 4156 V 4 PET O21 OBL -0.520000 15.9990 0 4157 V 4 PET O22 OSL -0.340000 15.9990 0 4158 V 4 PET C4 CTL2 -0.050000 12.0110 0 4159 V 4 PET H41 HAL2 0.090000 1.0080 0 4160 V 4 PET H42 HAL2 0.090000 1.0080 0 4161 V 5 PET CD1 CAP -0.115000 12.0110 0 4162 V 5 PET HD1 HP 0.115000 1.0080 0 4163 V 5 PET CE1 CAP -0.115000 12.0110 0 4164 V 5 PET HE1 HP 0.115000 1.0080 0 4165 V 5 PET CD2 CAP -0.115000 12.0110 0 4166 V 5 PET HD2 HP 0.115000 1.0080 0 4167 V 5 PET CE2 CAP -0.115000 12.0110 0 4168 V 5 PET HE2 HP 0.115000 1.0080 0 4169 V 5 PET CG CAP 0.100000 12.0110 0 4170 V 5 PET C1 CL 0.630000 12.0110 0 4171 V 5 PET O11 OBL -0.520000 15.9990 0 4172 V 5 PET O12 OSL -0.340000 15.9990 0 4173 V 5 PET C3 CTL2 -0.050000 12.0110 0 4174 V 5 PET H31 HAL2 0.090000 1.0080 0 4175 V 5 PET H32 HAL2 0.090000 1.0080 0 4176 V 5 PET CZ CAP 0.100000 12.0110 0 4177 V 5 PET C2 CL 0.630000 12.0110 0 4178 V 5 PET O21 OBL -0.520000 15.9990 0 4179 V 5 PET O22 OSL -0.340000 15.9990 0 4180 V 5 PET C4 CTL2 -0.050000 12.0110 0 4181 V 5 PET H41 HAL2 0.090000 1.0080 0 4182 V 5 PET H42 HAL2 0.090000 1.0080 0 4183 V 6 PET CD1 CAP -0.115000 12.0110 0 4184 V 6 PET HD1 HP 0.115000 1.0080 0 4185 V 6 PET CE1 CAP -0.115000 12.0110 0 4186 V 6 PET HE1 HP 0.115000 1.0080 0 4187 V 6 PET CD2 CAP -0.115000 12.0110 0 4188 V 6 PET HD2 HP 0.115000 1.0080 0 4189 V 6 PET CE2 CAP -0.115000 12.0110 0 4190 V 6 PET HE2 HP 0.115000 1.0080 0 4191 V 6 PET CG CAP 0.100000 12.0110 0 4192 V 6 PET C1 CL 0.630000 12.0110 0 4193 V 6 PET O11 OBL -0.520000 15.9990 0 4194 V 6 PET O12 OSL -0.340000 15.9990 0 4195 V 6 PET C3 CTL2 -0.050000 12.0110 0 4196 V 6 PET H31 HAL2 0.090000 1.0080 0 4197 V 6 PET H32 HAL2 0.090000 1.0080 0 4198 V 6 PET CZ CAP 0.100000 12.0110 0 4199 V 6 PET C2 CL 0.630000 12.0110 0 4200 V 6 PET O21 OBL -0.520000 15.9990 0 4201 V 6 PET O22 OSL -0.340000 15.9990 0 4202 V 6 PET C4 CTL2 -0.050000 12.0110 0 4203 V 6 PET H41 HAL2 0.090000 1.0080 0 4204 V 6 PET H42 HAL2 0.090000 1.0080 0 4205 V 7 PET CD1 CAP -0.115000 12.0110 0 4206 V 7 PET HD1 HP 0.115000 1.0080 0 4207 V 7 PET CE1 CAP -0.115000 12.0110 0 4208 V 7 PET HE1 HP 0.115000 1.0080 0 4209 V 7 PET CD2 CAP -0.115000 12.0110 0 4210 V 7 PET HD2 HP 0.115000 1.0080 0 4211 V 7 PET CE2 CAP -0.115000 12.0110 0 4212 V 7 PET HE2 HP 0.115000 1.0080 0 4213 V 7 PET CG CAP 0.100000 12.0110 0 4214 V 7 PET C1 CL 0.630000 12.0110 0 4215 V 7 PET O11 OBL -0.520000 15.9990 0 4216 V 7 PET O12 OSL -0.340000 15.9990 0 4217 V 7 PET C3 CTL2 -0.050000 12.0110 0 4218 V 7 PET H31 HAL2 0.090000 1.0080 0 4219 V 7 PET H32 HAL2 0.090000 1.0080 0 4220 V 7 PET CZ CAP 0.100000 12.0110 0 4221 V 7 PET C2 CL 0.630000 12.0110 0 4222 V 7 PET O21 OBL -0.520000 15.9990 0 4223 V 7 PET O22 OSL -0.340000 15.9990 0 4224 V 7 PET C4 CTL2 -0.050000 12.0110 0 4225 V 7 PET H41 HAL2 0.090000 1.0080 0 4226 V 7 PET H42 HAL2 0.090000 1.0080 0 4227 V 8 PET CD1 CAP -0.115000 12.0110 0 4228 V 8 PET HD1 HP 0.115000 1.0080 0 4229 V 8 PET CE1 CAP -0.115000 12.0110 0 4230 V 8 PET HE1 HP 0.115000 1.0080 0 4231 V 8 PET CD2 CAP -0.115000 12.0110 0 4232 V 8 PET HD2 HP 0.115000 1.0080 0 4233 V 8 PET CE2 CAP -0.115000 12.0110 0 4234 V 8 PET HE2 HP 0.115000 1.0080 0 4235 V 8 PET CG CAP 0.100000 12.0110 0 4236 V 8 PET C1 CL 0.630000 12.0110 0 4237 V 8 PET O11 OBL -0.520000 15.9990 0 4238 V 8 PET O12 OSL -0.340000 15.9990 0 4239 V 8 PET C3 CTL2 -0.050000 12.0110 0 4240 V 8 PET H31 HAL2 0.090000 1.0080 0 4241 V 8 PET H32 HAL2 0.090000 1.0080 0 4242 V 8 PET CZ CAP 0.100000 12.0110 0 4243 V 8 PET C2 CL 0.630000 12.0110 0 4244 V 8 PET O21 OBL -0.520000 15.9990 0 4245 V 8 PET O22 OSL -0.340000 15.9990 0 4246 V 8 PET C4 CTL2 -0.050000 12.0110 0 4247 V 8 PET H41 HAL2 0.090000 1.0080 0 4248 V 8 PET H42 HAL2 0.090000 1.0080 0 4249 V 9 PET C1 CD 0.750000 12.0110 0 4250 V 9 PET O11 OB -0.550000 15.9990 0 4251 V 9 PET O12 OH1 -0.610000 15.9990 0 4252 V 9 PET CG CAP -0.030000 12.0110 0 4253 V 9 PET H12 H 0.440000 1.0080 0 4254 V 9 PET CD1 CAP -0.115000 12.0110 0 4255 V 9 PET HD1 HP 0.115000 1.0080 0 4256 V 9 PET CE1 CAP -0.115000 12.0110 0 4257 V 9 PET HE1 HP 0.115000 1.0080 0 4258 V 9 PET CD2 CAP -0.115000 12.0110 0 4259 V 9 PET HD2 HP 0.115000 1.0080 0 4260 V 9 PET CE2 CAP -0.115000 12.0110 0 4261 V 9 PET HE2 HP 0.115000 1.0080 0 4262 V 9 PET CZ CAP 0.100000 12.0110 0 4263 V 9 PET C2 CL 0.630000 12.0110 0 4264 V 9 PET O21 OBL -0.520000 15.9990 0 4265 V 9 PET O22 OSL -0.340000 15.9990 0 4266 V 9 PET C4 CTL2 -0.050000 12.0110 0 4267 V 9 PET H41 HAL2 0.090000 1.0080 0 4268 V 9 PET H42 HAL2 0.090000 1.0080 0 4269 W 1 PET C2 CD 0.750000 12.0110 0 4270 W 1 PET O21 OB -0.550000 15.9990 0 4271 W 1 PET O22 OH1 -0.610000 15.9990 0 4272 W 1 PET CZ CAP -0.030000 12.0110 0 4273 W 1 PET H22 H 0.440000 1.0080 0 4274 W 1 PET CD1 CAP -0.115000 12.0110 0 4275 W 1 PET HD1 HP 0.115000 1.0080 0 4276 W 1 PET CE1 CAP -0.115000 12.0110 0 4277 W 1 PET HE1 HP 0.115000 1.0080 0 4278 W 1 PET CD2 CAP -0.115000 12.0110 0 4279 W 1 PET HD2 HP 0.115000 1.0080 0 4280 W 1 PET CE2 CAP -0.115000 12.0110 0 4281 W 1 PET HE2 HP 0.115000 1.0080 0 4282 W 1 PET CG CAP 0.100000 12.0110 0 4283 W 1 PET C1 CL 0.630000 12.0110 0 4284 W 1 PET O11 OBL -0.520000 15.9990 0 4285 W 1 PET O12 OSL -0.340000 15.9990 0 4286 W 1 PET C3 CTL2 -0.050000 12.0110 0 4287 W 1 PET H31 HAL2 0.090000 1.0080 0 4288 W 1 PET H32 HAL2 0.090000 1.0080 0 4289 W 2 PET CD1 CAP -0.115000 12.0110 0 4290 W 2 PET HD1 HP 0.115000 1.0080 0 4291 W 2 PET CE1 CAP -0.115000 12.0110 0 4292 W 2 PET HE1 HP 0.115000 1.0080 0 4293 W 2 PET CD2 CAP -0.115000 12.0110 0 4294 W 2 PET HD2 HP 0.115000 1.0080 0 4295 W 2 PET CE2 CAP -0.115000 12.0110 0 4296 W 2 PET HE2 HP 0.115000 1.0080 0 4297 W 2 PET CG CAP 0.100000 12.0110 0 4298 W 2 PET C1 CL 0.630000 12.0110 0 4299 W 2 PET O11 OBL -0.520000 15.9990 0 4300 W 2 PET O12 OSL -0.340000 15.9990 0 4301 W 2 PET C3 CTL2 -0.050000 12.0110 0 4302 W 2 PET H31 HAL2 0.090000 1.0080 0 4303 W 2 PET H32 HAL2 0.090000 1.0080 0 4304 W 2 PET CZ CAP 0.100000 12.0110 0 4305 W 2 PET C2 CL 0.630000 12.0110 0 4306 W 2 PET O21 OBL -0.520000 15.9990 0 4307 W 2 PET O22 OSL -0.340000 15.9990 0 4308 W 2 PET C4 CTL2 -0.050000 12.0110 0 4309 W 2 PET H41 HAL2 0.090000 1.0080 0 4310 W 2 PET H42 HAL2 0.090000 1.0080 0 4311 W 3 PET CD1 CAP -0.115000 12.0110 0 4312 W 3 PET HD1 HP 0.115000 1.0080 0 4313 W 3 PET CE1 CAP -0.115000 12.0110 0 4314 W 3 PET HE1 HP 0.115000 1.0080 0 4315 W 3 PET CD2 CAP -0.115000 12.0110 0 4316 W 3 PET HD2 HP 0.115000 1.0080 0 4317 W 3 PET CE2 CAP -0.115000 12.0110 0 4318 W 3 PET HE2 HP 0.115000 1.0080 0 4319 W 3 PET CG CAP 0.100000 12.0110 0 4320 W 3 PET C1 CL 0.630000 12.0110 0 4321 W 3 PET O11 OBL -0.520000 15.9990 0 4322 W 3 PET O12 OSL -0.340000 15.9990 0 4323 W 3 PET C3 CTL2 -0.050000 12.0110 0 4324 W 3 PET H31 HAL2 0.090000 1.0080 0 4325 W 3 PET H32 HAL2 0.090000 1.0080 0 4326 W 3 PET CZ CAP 0.100000 12.0110 0 4327 W 3 PET C2 CL 0.630000 12.0110 0 4328 W 3 PET O21 OBL -0.520000 15.9990 0 4329 W 3 PET O22 OSL -0.340000 15.9990 0 4330 W 3 PET C4 CTL2 -0.050000 12.0110 0 4331 W 3 PET H41 HAL2 0.090000 1.0080 0 4332 W 3 PET H42 HAL2 0.090000 1.0080 0 4333 W 4 PET CD1 CAP -0.115000 12.0110 0 4334 W 4 PET HD1 HP 0.115000 1.0080 0 4335 W 4 PET CE1 CAP -0.115000 12.0110 0 4336 W 4 PET HE1 HP 0.115000 1.0080 0 4337 W 4 PET CD2 CAP -0.115000 12.0110 0 4338 W 4 PET HD2 HP 0.115000 1.0080 0 4339 W 4 PET CE2 CAP -0.115000 12.0110 0 4340 W 4 PET HE2 HP 0.115000 1.0080 0 4341 W 4 PET CG CAP 0.100000 12.0110 0 4342 W 4 PET C1 CL 0.630000 12.0110 0 4343 W 4 PET O11 OBL -0.520000 15.9990 0 4344 W 4 PET O12 OSL -0.340000 15.9990 0 4345 W 4 PET C3 CTL2 -0.050000 12.0110 0 4346 W 4 PET H31 HAL2 0.090000 1.0080 0 4347 W 4 PET H32 HAL2 0.090000 1.0080 0 4348 W 4 PET CZ CAP 0.100000 12.0110 0 4349 W 4 PET C2 CL 0.630000 12.0110 0 4350 W 4 PET O21 OBL -0.520000 15.9990 0 4351 W 4 PET O22 OSL -0.340000 15.9990 0 4352 W 4 PET C4 CTL2 -0.050000 12.0110 0 4353 W 4 PET H41 HAL2 0.090000 1.0080 0 4354 W 4 PET H42 HAL2 0.090000 1.0080 0 4355 W 5 PET CD1 CAP -0.115000 12.0110 0 4356 W 5 PET HD1 HP 0.115000 1.0080 0 4357 W 5 PET CE1 CAP -0.115000 12.0110 0 4358 W 5 PET HE1 HP 0.115000 1.0080 0 4359 W 5 PET CD2 CAP -0.115000 12.0110 0 4360 W 5 PET HD2 HP 0.115000 1.0080 0 4361 W 5 PET CE2 CAP -0.115000 12.0110 0 4362 W 5 PET HE2 HP 0.115000 1.0080 0 4363 W 5 PET CG CAP 0.100000 12.0110 0 4364 W 5 PET C1 CL 0.630000 12.0110 0 4365 W 5 PET O11 OBL -0.520000 15.9990 0 4366 W 5 PET O12 OSL -0.340000 15.9990 0 4367 W 5 PET C3 CTL2 -0.050000 12.0110 0 4368 W 5 PET H31 HAL2 0.090000 1.0080 0 4369 W 5 PET H32 HAL2 0.090000 1.0080 0 4370 W 5 PET CZ CAP 0.100000 12.0110 0 4371 W 5 PET C2 CL 0.630000 12.0110 0 4372 W 5 PET O21 OBL -0.520000 15.9990 0 4373 W 5 PET O22 OSL -0.340000 15.9990 0 4374 W 5 PET C4 CTL2 -0.050000 12.0110 0 4375 W 5 PET H41 HAL2 0.090000 1.0080 0 4376 W 5 PET H42 HAL2 0.090000 1.0080 0 4377 W 6 PET CD1 CAP -0.115000 12.0110 0 4378 W 6 PET HD1 HP 0.115000 1.0080 0 4379 W 6 PET CE1 CAP -0.115000 12.0110 0 4380 W 6 PET HE1 HP 0.115000 1.0080 0 4381 W 6 PET CD2 CAP -0.115000 12.0110 0 4382 W 6 PET HD2 HP 0.115000 1.0080 0 4383 W 6 PET CE2 CAP -0.115000 12.0110 0 4384 W 6 PET HE2 HP 0.115000 1.0080 0 4385 W 6 PET CG CAP 0.100000 12.0110 0 4386 W 6 PET C1 CL 0.630000 12.0110 0 4387 W 6 PET O11 OBL -0.520000 15.9990 0 4388 W 6 PET O12 OSL -0.340000 15.9990 0 4389 W 6 PET C3 CTL2 -0.050000 12.0110 0 4390 W 6 PET H31 HAL2 0.090000 1.0080 0 4391 W 6 PET H32 HAL2 0.090000 1.0080 0 4392 W 6 PET CZ CAP 0.100000 12.0110 0 4393 W 6 PET C2 CL 0.630000 12.0110 0 4394 W 6 PET O21 OBL -0.520000 15.9990 0 4395 W 6 PET O22 OSL -0.340000 15.9990 0 4396 W 6 PET C4 CTL2 -0.050000 12.0110 0 4397 W 6 PET H41 HAL2 0.090000 1.0080 0 4398 W 6 PET H42 HAL2 0.090000 1.0080 0 4399 W 7 PET CD1 CAP -0.115000 12.0110 0 4400 W 7 PET HD1 HP 0.115000 1.0080 0 4401 W 7 PET CE1 CAP -0.115000 12.0110 0 4402 W 7 PET HE1 HP 0.115000 1.0080 0 4403 W 7 PET CD2 CAP -0.115000 12.0110 0 4404 W 7 PET HD2 HP 0.115000 1.0080 0 4405 W 7 PET CE2 CAP -0.115000 12.0110 0 4406 W 7 PET HE2 HP 0.115000 1.0080 0 4407 W 7 PET CG CAP 0.100000 12.0110 0 4408 W 7 PET C1 CL 0.630000 12.0110 0 4409 W 7 PET O11 OBL -0.520000 15.9990 0 4410 W 7 PET O12 OSL -0.340000 15.9990 0 4411 W 7 PET C3 CTL2 -0.050000 12.0110 0 4412 W 7 PET H31 HAL2 0.090000 1.0080 0 4413 W 7 PET H32 HAL2 0.090000 1.0080 0 4414 W 7 PET CZ CAP 0.100000 12.0110 0 4415 W 7 PET C2 CL 0.630000 12.0110 0 4416 W 7 PET O21 OBL -0.520000 15.9990 0 4417 W 7 PET O22 OSL -0.340000 15.9990 0 4418 W 7 PET C4 CTL2 -0.050000 12.0110 0 4419 W 7 PET H41 HAL2 0.090000 1.0080 0 4420 W 7 PET H42 HAL2 0.090000 1.0080 0 4421 W 8 PET CD1 CAP -0.115000 12.0110 0 4422 W 8 PET HD1 HP 0.115000 1.0080 0 4423 W 8 PET CE1 CAP -0.115000 12.0110 0 4424 W 8 PET HE1 HP 0.115000 1.0080 0 4425 W 8 PET CD2 CAP -0.115000 12.0110 0 4426 W 8 PET HD2 HP 0.115000 1.0080 0 4427 W 8 PET CE2 CAP -0.115000 12.0110 0 4428 W 8 PET HE2 HP 0.115000 1.0080 0 4429 W 8 PET CG CAP 0.100000 12.0110 0 4430 W 8 PET C1 CL 0.630000 12.0110 0 4431 W 8 PET O11 OBL -0.520000 15.9990 0 4432 W 8 PET O12 OSL -0.340000 15.9990 0 4433 W 8 PET C3 CTL2 -0.050000 12.0110 0 4434 W 8 PET H31 HAL2 0.090000 1.0080 0 4435 W 8 PET H32 HAL2 0.090000 1.0080 0 4436 W 8 PET CZ CAP 0.100000 12.0110 0 4437 W 8 PET C2 CL 0.630000 12.0110 0 4438 W 8 PET O21 OBL -0.520000 15.9990 0 4439 W 8 PET O22 OSL -0.340000 15.9990 0 4440 W 8 PET C4 CTL2 -0.050000 12.0110 0 4441 W 8 PET H41 HAL2 0.090000 1.0080 0 4442 W 8 PET H42 HAL2 0.090000 1.0080 0 4443 W 9 PET C1 CD 0.750000 12.0110 0 4444 W 9 PET O11 OB -0.550000 15.9990 0 4445 W 9 PET O12 OH1 -0.610000 15.9990 0 4446 W 9 PET CG CAP -0.030000 12.0110 0 4447 W 9 PET H12 H 0.440000 1.0080 0 4448 W 9 PET CD1 CAP -0.115000 12.0110 0 4449 W 9 PET HD1 HP 0.115000 1.0080 0 4450 W 9 PET CE1 CAP -0.115000 12.0110 0 4451 W 9 PET HE1 HP 0.115000 1.0080 0 4452 W 9 PET CD2 CAP -0.115000 12.0110 0 4453 W 9 PET HD2 HP 0.115000 1.0080 0 4454 W 9 PET CE2 CAP -0.115000 12.0110 0 4455 W 9 PET HE2 HP 0.115000 1.0080 0 4456 W 9 PET CZ CAP 0.100000 12.0110 0 4457 W 9 PET C2 CL 0.630000 12.0110 0 4458 W 9 PET O21 OBL -0.520000 15.9990 0 4459 W 9 PET O22 OSL -0.340000 15.9990 0 4460 W 9 PET C4 CTL2 -0.050000 12.0110 0 4461 W 9 PET H41 HAL2 0.090000 1.0080 0 4462 W 9 PET H42 HAL2 0.090000 1.0080 0 4463 X 1 PET C2 CD 0.750000 12.0110 0 4464 X 1 PET O21 OB -0.550000 15.9990 0 4465 X 1 PET O22 OH1 -0.610000 15.9990 0 4466 X 1 PET CZ CAP -0.030000 12.0110 0 4467 X 1 PET H22 H 0.440000 1.0080 0 4468 X 1 PET CD1 CAP -0.115000 12.0110 0 4469 X 1 PET HD1 HP 0.115000 1.0080 0 4470 X 1 PET CE1 CAP -0.115000 12.0110 0 4471 X 1 PET HE1 HP 0.115000 1.0080 0 4472 X 1 PET CD2 CAP -0.115000 12.0110 0 4473 X 1 PET HD2 HP 0.115000 1.0080 0 4474 X 1 PET CE2 CAP -0.115000 12.0110 0 4475 X 1 PET HE2 HP 0.115000 1.0080 0 4476 X 1 PET CG CAP 0.100000 12.0110 0 4477 X 1 PET C1 CL 0.630000 12.0110 0 4478 X 1 PET O11 OBL -0.520000 15.9990 0 4479 X 1 PET O12 OSL -0.340000 15.9990 0 4480 X 1 PET C3 CTL2 -0.050000 12.0110 0 4481 X 1 PET H31 HAL2 0.090000 1.0080 0 4482 X 1 PET H32 HAL2 0.090000 1.0080 0 4483 X 2 PET CD1 CAP -0.115000 12.0110 0 4484 X 2 PET HD1 HP 0.115000 1.0080 0 4485 X 2 PET CE1 CAP -0.115000 12.0110 0 4486 X 2 PET HE1 HP 0.115000 1.0080 0 4487 X 2 PET CD2 CAP -0.115000 12.0110 0 4488 X 2 PET HD2 HP 0.115000 1.0080 0 4489 X 2 PET CE2 CAP -0.115000 12.0110 0 4490 X 2 PET HE2 HP 0.115000 1.0080 0 4491 X 2 PET CG CAP 0.100000 12.0110 0 4492 X 2 PET C1 CL 0.630000 12.0110 0 4493 X 2 PET O11 OBL -0.520000 15.9990 0 4494 X 2 PET O12 OSL -0.340000 15.9990 0 4495 X 2 PET C3 CTL2 -0.050000 12.0110 0 4496 X 2 PET H31 HAL2 0.090000 1.0080 0 4497 X 2 PET H32 HAL2 0.090000 1.0080 0 4498 X 2 PET CZ CAP 0.100000 12.0110 0 4499 X 2 PET C2 CL 0.630000 12.0110 0 4500 X 2 PET O21 OBL -0.520000 15.9990 0 4501 X 2 PET O22 OSL -0.340000 15.9990 0 4502 X 2 PET C4 CTL2 -0.050000 12.0110 0 4503 X 2 PET H41 HAL2 0.090000 1.0080 0 4504 X 2 PET H42 HAL2 0.090000 1.0080 0 4505 X 3 PET CD1 CAP -0.115000 12.0110 0 4506 X 3 PET HD1 HP 0.115000 1.0080 0 4507 X 3 PET CE1 CAP -0.115000 12.0110 0 4508 X 3 PET HE1 HP 0.115000 1.0080 0 4509 X 3 PET CD2 CAP -0.115000 12.0110 0 4510 X 3 PET HD2 HP 0.115000 1.0080 0 4511 X 3 PET CE2 CAP -0.115000 12.0110 0 4512 X 3 PET HE2 HP 0.115000 1.0080 0 4513 X 3 PET CG CAP 0.100000 12.0110 0 4514 X 3 PET C1 CL 0.630000 12.0110 0 4515 X 3 PET O11 OBL -0.520000 15.9990 0 4516 X 3 PET O12 OSL -0.340000 15.9990 0 4517 X 3 PET C3 CTL2 -0.050000 12.0110 0 4518 X 3 PET H31 HAL2 0.090000 1.0080 0 4519 X 3 PET H32 HAL2 0.090000 1.0080 0 4520 X 3 PET CZ CAP 0.100000 12.0110 0 4521 X 3 PET C2 CL 0.630000 12.0110 0 4522 X 3 PET O21 OBL -0.520000 15.9990 0 4523 X 3 PET O22 OSL -0.340000 15.9990 0 4524 X 3 PET C4 CTL2 -0.050000 12.0110 0 4525 X 3 PET H41 HAL2 0.090000 1.0080 0 4526 X 3 PET H42 HAL2 0.090000 1.0080 0 4527 X 4 PET CD1 CAP -0.115000 12.0110 0 4528 X 4 PET HD1 HP 0.115000 1.0080 0 4529 X 4 PET CE1 CAP -0.115000 12.0110 0 4530 X 4 PET HE1 HP 0.115000 1.0080 0 4531 X 4 PET CD2 CAP -0.115000 12.0110 0 4532 X 4 PET HD2 HP 0.115000 1.0080 0 4533 X 4 PET CE2 CAP -0.115000 12.0110 0 4534 X 4 PET HE2 HP 0.115000 1.0080 0 4535 X 4 PET CG CAP 0.100000 12.0110 0 4536 X 4 PET C1 CL 0.630000 12.0110 0 4537 X 4 PET O11 OBL -0.520000 15.9990 0 4538 X 4 PET O12 OSL -0.340000 15.9990 0 4539 X 4 PET C3 CTL2 -0.050000 12.0110 0 4540 X 4 PET H31 HAL2 0.090000 1.0080 0 4541 X 4 PET H32 HAL2 0.090000 1.0080 0 4542 X 4 PET CZ CAP 0.100000 12.0110 0 4543 X 4 PET C2 CL 0.630000 12.0110 0 4544 X 4 PET O21 OBL -0.520000 15.9990 0 4545 X 4 PET O22 OSL -0.340000 15.9990 0 4546 X 4 PET C4 CTL2 -0.050000 12.0110 0 4547 X 4 PET H41 HAL2 0.090000 1.0080 0 4548 X 4 PET H42 HAL2 0.090000 1.0080 0 4549 X 5 PET CD1 CAP -0.115000 12.0110 0 4550 X 5 PET HD1 HP 0.115000 1.0080 0 4551 X 5 PET CE1 CAP -0.115000 12.0110 0 4552 X 5 PET HE1 HP 0.115000 1.0080 0 4553 X 5 PET CD2 CAP -0.115000 12.0110 0 4554 X 5 PET HD2 HP 0.115000 1.0080 0 4555 X 5 PET CE2 CAP -0.115000 12.0110 0 4556 X 5 PET HE2 HP 0.115000 1.0080 0 4557 X 5 PET CG CAP 0.100000 12.0110 0 4558 X 5 PET C1 CL 0.630000 12.0110 0 4559 X 5 PET O11 OBL -0.520000 15.9990 0 4560 X 5 PET O12 OSL -0.340000 15.9990 0 4561 X 5 PET C3 CTL2 -0.050000 12.0110 0 4562 X 5 PET H31 HAL2 0.090000 1.0080 0 4563 X 5 PET H32 HAL2 0.090000 1.0080 0 4564 X 5 PET CZ CAP 0.100000 12.0110 0 4565 X 5 PET C2 CL 0.630000 12.0110 0 4566 X 5 PET O21 OBL -0.520000 15.9990 0 4567 X 5 PET O22 OSL -0.340000 15.9990 0 4568 X 5 PET C4 CTL2 -0.050000 12.0110 0 4569 X 5 PET H41 HAL2 0.090000 1.0080 0 4570 X 5 PET H42 HAL2 0.090000 1.0080 0 4571 X 6 PET CD1 CAP -0.115000 12.0110 0 4572 X 6 PET HD1 HP 0.115000 1.0080 0 4573 X 6 PET CE1 CAP -0.115000 12.0110 0 4574 X 6 PET HE1 HP 0.115000 1.0080 0 4575 X 6 PET CD2 CAP -0.115000 12.0110 0 4576 X 6 PET HD2 HP 0.115000 1.0080 0 4577 X 6 PET CE2 CAP -0.115000 12.0110 0 4578 X 6 PET HE2 HP 0.115000 1.0080 0 4579 X 6 PET CG CAP 0.100000 12.0110 0 4580 X 6 PET C1 CL 0.630000 12.0110 0 4581 X 6 PET O11 OBL -0.520000 15.9990 0 4582 X 6 PET O12 OSL -0.340000 15.9990 0 4583 X 6 PET C3 CTL2 -0.050000 12.0110 0 4584 X 6 PET H31 HAL2 0.090000 1.0080 0 4585 X 6 PET H32 HAL2 0.090000 1.0080 0 4586 X 6 PET CZ CAP 0.100000 12.0110 0 4587 X 6 PET C2 CL 0.630000 12.0110 0 4588 X 6 PET O21 OBL -0.520000 15.9990 0 4589 X 6 PET O22 OSL -0.340000 15.9990 0 4590 X 6 PET C4 CTL2 -0.050000 12.0110 0 4591 X 6 PET H41 HAL2 0.090000 1.0080 0 4592 X 6 PET H42 HAL2 0.090000 1.0080 0 4593 X 7 PET CD1 CAP -0.115000 12.0110 0 4594 X 7 PET HD1 HP 0.115000 1.0080 0 4595 X 7 PET CE1 CAP -0.115000 12.0110 0 4596 X 7 PET HE1 HP 0.115000 1.0080 0 4597 X 7 PET CD2 CAP -0.115000 12.0110 0 4598 X 7 PET HD2 HP 0.115000 1.0080 0 4599 X 7 PET CE2 CAP -0.115000 12.0110 0 4600 X 7 PET HE2 HP 0.115000 1.0080 0 4601 X 7 PET CG CAP 0.100000 12.0110 0 4602 X 7 PET C1 CL 0.630000 12.0110 0 4603 X 7 PET O11 OBL -0.520000 15.9990 0 4604 X 7 PET O12 OSL -0.340000 15.9990 0 4605 X 7 PET C3 CTL2 -0.050000 12.0110 0 4606 X 7 PET H31 HAL2 0.090000 1.0080 0 4607 X 7 PET H32 HAL2 0.090000 1.0080 0 4608 X 7 PET CZ CAP 0.100000 12.0110 0 4609 X 7 PET C2 CL 0.630000 12.0110 0 4610 X 7 PET O21 OBL -0.520000 15.9990 0 4611 X 7 PET O22 OSL -0.340000 15.9990 0 4612 X 7 PET C4 CTL2 -0.050000 12.0110 0 4613 X 7 PET H41 HAL2 0.090000 1.0080 0 4614 X 7 PET H42 HAL2 0.090000 1.0080 0 4615 X 8 PET CD1 CAP -0.115000 12.0110 0 4616 X 8 PET HD1 HP 0.115000 1.0080 0 4617 X 8 PET CE1 CAP -0.115000 12.0110 0 4618 X 8 PET HE1 HP 0.115000 1.0080 0 4619 X 8 PET CD2 CAP -0.115000 12.0110 0 4620 X 8 PET HD2 HP 0.115000 1.0080 0 4621 X 8 PET CE2 CAP -0.115000 12.0110 0 4622 X 8 PET HE2 HP 0.115000 1.0080 0 4623 X 8 PET CG CAP 0.100000 12.0110 0 4624 X 8 PET C1 CL 0.630000 12.0110 0 4625 X 8 PET O11 OBL -0.520000 15.9990 0 4626 X 8 PET O12 OSL -0.340000 15.9990 0 4627 X 8 PET C3 CTL2 -0.050000 12.0110 0 4628 X 8 PET H31 HAL2 0.090000 1.0080 0 4629 X 8 PET H32 HAL2 0.090000 1.0080 0 4630 X 8 PET CZ CAP 0.100000 12.0110 0 4631 X 8 PET C2 CL 0.630000 12.0110 0 4632 X 8 PET O21 OBL -0.520000 15.9990 0 4633 X 8 PET O22 OSL -0.340000 15.9990 0 4634 X 8 PET C4 CTL2 -0.050000 12.0110 0 4635 X 8 PET H41 HAL2 0.090000 1.0080 0 4636 X 8 PET H42 HAL2 0.090000 1.0080 0 4637 X 9 PET C1 CD 0.750000 12.0110 0 4638 X 9 PET O11 OB -0.550000 15.9990 0 4639 X 9 PET O12 OH1 -0.610000 15.9990 0 4640 X 9 PET CG CAP -0.030000 12.0110 0 4641 X 9 PET H12 H 0.440000 1.0080 0 4642 X 9 PET CD1 CAP -0.115000 12.0110 0 4643 X 9 PET HD1 HP 0.115000 1.0080 0 4644 X 9 PET CE1 CAP -0.115000 12.0110 0 4645 X 9 PET HE1 HP 0.115000 1.0080 0 4646 X 9 PET CD2 CAP -0.115000 12.0110 0 4647 X 9 PET HD2 HP 0.115000 1.0080 0 4648 X 9 PET CE2 CAP -0.115000 12.0110 0 4649 X 9 PET HE2 HP 0.115000 1.0080 0 4650 X 9 PET CZ CAP 0.100000 12.0110 0 4651 X 9 PET C2 CL 0.630000 12.0110 0 4652 X 9 PET O21 OBL -0.520000 15.9990 0 4653 X 9 PET O22 OSL -0.340000 15.9990 0 4654 X 9 PET C4 CTL2 -0.050000 12.0110 0 4655 X 9 PET H41 HAL2 0.090000 1.0080 0 4656 X 9 PET H42 HAL2 0.090000 1.0080 0 4657 Y 1 PET C2 CD 0.750000 12.0110 0 4658 Y 1 PET O21 OB -0.550000 15.9990 0 4659 Y 1 PET O22 OH1 -0.610000 15.9990 0 4660 Y 1 PET CZ CAP -0.030000 12.0110 0 4661 Y 1 PET H22 H 0.440000 1.0080 0 4662 Y 1 PET CD1 CAP -0.115000 12.0110 0 4663 Y 1 PET HD1 HP 0.115000 1.0080 0 4664 Y 1 PET CE1 CAP -0.115000 12.0110 0 4665 Y 1 PET HE1 HP 0.115000 1.0080 0 4666 Y 1 PET CD2 CAP -0.115000 12.0110 0 4667 Y 1 PET HD2 HP 0.115000 1.0080 0 4668 Y 1 PET CE2 CAP -0.115000 12.0110 0 4669 Y 1 PET HE2 HP 0.115000 1.0080 0 4670 Y 1 PET CG CAP 0.100000 12.0110 0 4671 Y 1 PET C1 CL 0.630000 12.0110 0 4672 Y 1 PET O11 OBL -0.520000 15.9990 0 4673 Y 1 PET O12 OSL -0.340000 15.9990 0 4674 Y 1 PET C3 CTL2 -0.050000 12.0110 0 4675 Y 1 PET H31 HAL2 0.090000 1.0080 0 4676 Y 1 PET H32 HAL2 0.090000 1.0080 0 4677 Y 2 PET CD1 CAP -0.115000 12.0110 0 4678 Y 2 PET HD1 HP 0.115000 1.0080 0 4679 Y 2 PET CE1 CAP -0.115000 12.0110 0 4680 Y 2 PET HE1 HP 0.115000 1.0080 0 4681 Y 2 PET CD2 CAP -0.115000 12.0110 0 4682 Y 2 PET HD2 HP 0.115000 1.0080 0 4683 Y 2 PET CE2 CAP -0.115000 12.0110 0 4684 Y 2 PET HE2 HP 0.115000 1.0080 0 4685 Y 2 PET CG CAP 0.100000 12.0110 0 4686 Y 2 PET C1 CL 0.630000 12.0110 0 4687 Y 2 PET O11 OBL -0.520000 15.9990 0 4688 Y 2 PET O12 OSL -0.340000 15.9990 0 4689 Y 2 PET C3 CTL2 -0.050000 12.0110 0 4690 Y 2 PET H31 HAL2 0.090000 1.0080 0 4691 Y 2 PET H32 HAL2 0.090000 1.0080 0 4692 Y 2 PET CZ CAP 0.100000 12.0110 0 4693 Y 2 PET C2 CL 0.630000 12.0110 0 4694 Y 2 PET O21 OBL -0.520000 15.9990 0 4695 Y 2 PET O22 OSL -0.340000 15.9990 0 4696 Y 2 PET C4 CTL2 -0.050000 12.0110 0 4697 Y 2 PET H41 HAL2 0.090000 1.0080 0 4698 Y 2 PET H42 HAL2 0.090000 1.0080 0 4699 Y 3 PET CD1 CAP -0.115000 12.0110 0 4700 Y 3 PET HD1 HP 0.115000 1.0080 0 4701 Y 3 PET CE1 CAP -0.115000 12.0110 0 4702 Y 3 PET HE1 HP 0.115000 1.0080 0 4703 Y 3 PET CD2 CAP -0.115000 12.0110 0 4704 Y 3 PET HD2 HP 0.115000 1.0080 0 4705 Y 3 PET CE2 CAP -0.115000 12.0110 0 4706 Y 3 PET HE2 HP 0.115000 1.0080 0 4707 Y 3 PET CG CAP 0.100000 12.0110 0 4708 Y 3 PET C1 CL 0.630000 12.0110 0 4709 Y 3 PET O11 OBL -0.520000 15.9990 0 4710 Y 3 PET O12 OSL -0.340000 15.9990 0 4711 Y 3 PET C3 CTL2 -0.050000 12.0110 0 4712 Y 3 PET H31 HAL2 0.090000 1.0080 0 4713 Y 3 PET H32 HAL2 0.090000 1.0080 0 4714 Y 3 PET CZ CAP 0.100000 12.0110 0 4715 Y 3 PET C2 CL 0.630000 12.0110 0 4716 Y 3 PET O21 OBL -0.520000 15.9990 0 4717 Y 3 PET O22 OSL -0.340000 15.9990 0 4718 Y 3 PET C4 CTL2 -0.050000 12.0110 0 4719 Y 3 PET H41 HAL2 0.090000 1.0080 0 4720 Y 3 PET H42 HAL2 0.090000 1.0080 0 4721 Y 4 PET CD1 CAP -0.115000 12.0110 0 4722 Y 4 PET HD1 HP 0.115000 1.0080 0 4723 Y 4 PET CE1 CAP -0.115000 12.0110 0 4724 Y 4 PET HE1 HP 0.115000 1.0080 0 4725 Y 4 PET CD2 CAP -0.115000 12.0110 0 4726 Y 4 PET HD2 HP 0.115000 1.0080 0 4727 Y 4 PET CE2 CAP -0.115000 12.0110 0 4728 Y 4 PET HE2 HP 0.115000 1.0080 0 4729 Y 4 PET CG CAP 0.100000 12.0110 0 4730 Y 4 PET C1 CL 0.630000 12.0110 0 4731 Y 4 PET O11 OBL -0.520000 15.9990 0 4732 Y 4 PET O12 OSL -0.340000 15.9990 0 4733 Y 4 PET C3 CTL2 -0.050000 12.0110 0 4734 Y 4 PET H31 HAL2 0.090000 1.0080 0 4735 Y 4 PET H32 HAL2 0.090000 1.0080 0 4736 Y 4 PET CZ CAP 0.100000 12.0110 0 4737 Y 4 PET C2 CL 0.630000 12.0110 0 4738 Y 4 PET O21 OBL -0.520000 15.9990 0 4739 Y 4 PET O22 OSL -0.340000 15.9990 0 4740 Y 4 PET C4 CTL2 -0.050000 12.0110 0 4741 Y 4 PET H41 HAL2 0.090000 1.0080 0 4742 Y 4 PET H42 HAL2 0.090000 1.0080 0 4743 Y 5 PET CD1 CAP -0.115000 12.0110 0 4744 Y 5 PET HD1 HP 0.115000 1.0080 0 4745 Y 5 PET CE1 CAP -0.115000 12.0110 0 4746 Y 5 PET HE1 HP 0.115000 1.0080 0 4747 Y 5 PET CD2 CAP -0.115000 12.0110 0 4748 Y 5 PET HD2 HP 0.115000 1.0080 0 4749 Y 5 PET CE2 CAP -0.115000 12.0110 0 4750 Y 5 PET HE2 HP 0.115000 1.0080 0 4751 Y 5 PET CG CAP 0.100000 12.0110 0 4752 Y 5 PET C1 CL 0.630000 12.0110 0 4753 Y 5 PET O11 OBL -0.520000 15.9990 0 4754 Y 5 PET O12 OSL -0.340000 15.9990 0 4755 Y 5 PET C3 CTL2 -0.050000 12.0110 0 4756 Y 5 PET H31 HAL2 0.090000 1.0080 0 4757 Y 5 PET H32 HAL2 0.090000 1.0080 0 4758 Y 5 PET CZ CAP 0.100000 12.0110 0 4759 Y 5 PET C2 CL 0.630000 12.0110 0 4760 Y 5 PET O21 OBL -0.520000 15.9990 0 4761 Y 5 PET O22 OSL -0.340000 15.9990 0 4762 Y 5 PET C4 CTL2 -0.050000 12.0110 0 4763 Y 5 PET H41 HAL2 0.090000 1.0080 0 4764 Y 5 PET H42 HAL2 0.090000 1.0080 0 4765 Y 6 PET CD1 CAP -0.115000 12.0110 0 4766 Y 6 PET HD1 HP 0.115000 1.0080 0 4767 Y 6 PET CE1 CAP -0.115000 12.0110 0 4768 Y 6 PET HE1 HP 0.115000 1.0080 0 4769 Y 6 PET CD2 CAP -0.115000 12.0110 0 4770 Y 6 PET HD2 HP 0.115000 1.0080 0 4771 Y 6 PET CE2 CAP -0.115000 12.0110 0 4772 Y 6 PET HE2 HP 0.115000 1.0080 0 4773 Y 6 PET CG CAP 0.100000 12.0110 0 4774 Y 6 PET C1 CL 0.630000 12.0110 0 4775 Y 6 PET O11 OBL -0.520000 15.9990 0 4776 Y 6 PET O12 OSL -0.340000 15.9990 0 4777 Y 6 PET C3 CTL2 -0.050000 12.0110 0 4778 Y 6 PET H31 HAL2 0.090000 1.0080 0 4779 Y 6 PET H32 HAL2 0.090000 1.0080 0 4780 Y 6 PET CZ CAP 0.100000 12.0110 0 4781 Y 6 PET C2 CL 0.630000 12.0110 0 4782 Y 6 PET O21 OBL -0.520000 15.9990 0 4783 Y 6 PET O22 OSL -0.340000 15.9990 0 4784 Y 6 PET C4 CTL2 -0.050000 12.0110 0 4785 Y 6 PET H41 HAL2 0.090000 1.0080 0 4786 Y 6 PET H42 HAL2 0.090000 1.0080 0 4787 Y 7 PET CD1 CAP -0.115000 12.0110 0 4788 Y 7 PET HD1 HP 0.115000 1.0080 0 4789 Y 7 PET CE1 CAP -0.115000 12.0110 0 4790 Y 7 PET HE1 HP 0.115000 1.0080 0 4791 Y 7 PET CD2 CAP -0.115000 12.0110 0 4792 Y 7 PET HD2 HP 0.115000 1.0080 0 4793 Y 7 PET CE2 CAP -0.115000 12.0110 0 4794 Y 7 PET HE2 HP 0.115000 1.0080 0 4795 Y 7 PET CG CAP 0.100000 12.0110 0 4796 Y 7 PET C1 CL 0.630000 12.0110 0 4797 Y 7 PET O11 OBL -0.520000 15.9990 0 4798 Y 7 PET O12 OSL -0.340000 15.9990 0 4799 Y 7 PET C3 CTL2 -0.050000 12.0110 0 4800 Y 7 PET H31 HAL2 0.090000 1.0080 0 4801 Y 7 PET H32 HAL2 0.090000 1.0080 0 4802 Y 7 PET CZ CAP 0.100000 12.0110 0 4803 Y 7 PET C2 CL 0.630000 12.0110 0 4804 Y 7 PET O21 OBL -0.520000 15.9990 0 4805 Y 7 PET O22 OSL -0.340000 15.9990 0 4806 Y 7 PET C4 CTL2 -0.050000 12.0110 0 4807 Y 7 PET H41 HAL2 0.090000 1.0080 0 4808 Y 7 PET H42 HAL2 0.090000 1.0080 0 4809 Y 8 PET CD1 CAP -0.115000 12.0110 0 4810 Y 8 PET HD1 HP 0.115000 1.0080 0 4811 Y 8 PET CE1 CAP -0.115000 12.0110 0 4812 Y 8 PET HE1 HP 0.115000 1.0080 0 4813 Y 8 PET CD2 CAP -0.115000 12.0110 0 4814 Y 8 PET HD2 HP 0.115000 1.0080 0 4815 Y 8 PET CE2 CAP -0.115000 12.0110 0 4816 Y 8 PET HE2 HP 0.115000 1.0080 0 4817 Y 8 PET CG CAP 0.100000 12.0110 0 4818 Y 8 PET C1 CL 0.630000 12.0110 0 4819 Y 8 PET O11 OBL -0.520000 15.9990 0 4820 Y 8 PET O12 OSL -0.340000 15.9990 0 4821 Y 8 PET C3 CTL2 -0.050000 12.0110 0 4822 Y 8 PET H31 HAL2 0.090000 1.0080 0 4823 Y 8 PET H32 HAL2 0.090000 1.0080 0 4824 Y 8 PET CZ CAP 0.100000 12.0110 0 4825 Y 8 PET C2 CL 0.630000 12.0110 0 4826 Y 8 PET O21 OBL -0.520000 15.9990 0 4827 Y 8 PET O22 OSL -0.340000 15.9990 0 4828 Y 8 PET C4 CTL2 -0.050000 12.0110 0 4829 Y 8 PET H41 HAL2 0.090000 1.0080 0 4830 Y 8 PET H42 HAL2 0.090000 1.0080 0 4831 Y 9 PET C1 CD 0.750000 12.0110 0 4832 Y 9 PET O11 OB -0.550000 15.9990 0 4833 Y 9 PET O12 OH1 -0.610000 15.9990 0 4834 Y 9 PET CG CAP -0.030000 12.0110 0 4835 Y 9 PET H12 H 0.440000 1.0080 0 4836 Y 9 PET CD1 CAP -0.115000 12.0110 0 4837 Y 9 PET HD1 HP 0.115000 1.0080 0 4838 Y 9 PET CE1 CAP -0.115000 12.0110 0 4839 Y 9 PET HE1 HP 0.115000 1.0080 0 4840 Y 9 PET CD2 CAP -0.115000 12.0110 0 4841 Y 9 PET HD2 HP 0.115000 1.0080 0 4842 Y 9 PET CE2 CAP -0.115000 12.0110 0 4843 Y 9 PET HE2 HP 0.115000 1.0080 0 4844 Y 9 PET CZ CAP 0.100000 12.0110 0 4845 Y 9 PET C2 CL 0.630000 12.0110 0 4846 Y 9 PET O21 OBL -0.520000 15.9990 0 4847 Y 9 PET O22 OSL -0.340000 15.9990 0 4848 Y 9 PET C4 CTL2 -0.050000 12.0110 0 4849 Y 9 PET H41 HAL2 0.090000 1.0080 0 4850 Y 9 PET H42 HAL2 0.090000 1.0080 0 4851 Z 1 PET C2 CD 0.750000 12.0110 0 4852 Z 1 PET O21 OB -0.550000 15.9990 0 4853 Z 1 PET O22 OH1 -0.610000 15.9990 0 4854 Z 1 PET CZ CAP -0.030000 12.0110 0 4855 Z 1 PET H22 H 0.440000 1.0080 0 4856 Z 1 PET CD1 CAP -0.115000 12.0110 0 4857 Z 1 PET HD1 HP 0.115000 1.0080 0 4858 Z 1 PET CE1 CAP -0.115000 12.0110 0 4859 Z 1 PET HE1 HP 0.115000 1.0080 0 4860 Z 1 PET CD2 CAP -0.115000 12.0110 0 4861 Z 1 PET HD2 HP 0.115000 1.0080 0 4862 Z 1 PET CE2 CAP -0.115000 12.0110 0 4863 Z 1 PET HE2 HP 0.115000 1.0080 0 4864 Z 1 PET CG CAP 0.100000 12.0110 0 4865 Z 1 PET C1 CL 0.630000 12.0110 0 4866 Z 1 PET O11 OBL -0.520000 15.9990 0 4867 Z 1 PET O12 OSL -0.340000 15.9990 0 4868 Z 1 PET C3 CTL2 -0.050000 12.0110 0 4869 Z 1 PET H31 HAL2 0.090000 1.0080 0 4870 Z 1 PET H32 HAL2 0.090000 1.0080 0 4871 Z 2 PET CD1 CAP -0.115000 12.0110 0 4872 Z 2 PET HD1 HP 0.115000 1.0080 0 4873 Z 2 PET CE1 CAP -0.115000 12.0110 0 4874 Z 2 PET HE1 HP 0.115000 1.0080 0 4875 Z 2 PET CD2 CAP -0.115000 12.0110 0 4876 Z 2 PET HD2 HP 0.115000 1.0080 0 4877 Z 2 PET CE2 CAP -0.115000 12.0110 0 4878 Z 2 PET HE2 HP 0.115000 1.0080 0 4879 Z 2 PET CG CAP 0.100000 12.0110 0 4880 Z 2 PET C1 CL 0.630000 12.0110 0 4881 Z 2 PET O11 OBL -0.520000 15.9990 0 4882 Z 2 PET O12 OSL -0.340000 15.9990 0 4883 Z 2 PET C3 CTL2 -0.050000 12.0110 0 4884 Z 2 PET H31 HAL2 0.090000 1.0080 0 4885 Z 2 PET H32 HAL2 0.090000 1.0080 0 4886 Z 2 PET CZ CAP 0.100000 12.0110 0 4887 Z 2 PET C2 CL 0.630000 12.0110 0 4888 Z 2 PET O21 OBL -0.520000 15.9990 0 4889 Z 2 PET O22 OSL -0.340000 15.9990 0 4890 Z 2 PET C4 CTL2 -0.050000 12.0110 0 4891 Z 2 PET H41 HAL2 0.090000 1.0080 0 4892 Z 2 PET H42 HAL2 0.090000 1.0080 0 4893 Z 3 PET CD1 CAP -0.115000 12.0110 0 4894 Z 3 PET HD1 HP 0.115000 1.0080 0 4895 Z 3 PET CE1 CAP -0.115000 12.0110 0 4896 Z 3 PET HE1 HP 0.115000 1.0080 0 4897 Z 3 PET CD2 CAP -0.115000 12.0110 0 4898 Z 3 PET HD2 HP 0.115000 1.0080 0 4899 Z 3 PET CE2 CAP -0.115000 12.0110 0 4900 Z 3 PET HE2 HP 0.115000 1.0080 0 4901 Z 3 PET CG CAP 0.100000 12.0110 0 4902 Z 3 PET C1 CL 0.630000 12.0110 0 4903 Z 3 PET O11 OBL -0.520000 15.9990 0 4904 Z 3 PET O12 OSL -0.340000 15.9990 0 4905 Z 3 PET C3 CTL2 -0.050000 12.0110 0 4906 Z 3 PET H31 HAL2 0.090000 1.0080 0 4907 Z 3 PET H32 HAL2 0.090000 1.0080 0 4908 Z 3 PET CZ CAP 0.100000 12.0110 0 4909 Z 3 PET C2 CL 0.630000 12.0110 0 4910 Z 3 PET O21 OBL -0.520000 15.9990 0 4911 Z 3 PET O22 OSL -0.340000 15.9990 0 4912 Z 3 PET C4 CTL2 -0.050000 12.0110 0 4913 Z 3 PET H41 HAL2 0.090000 1.0080 0 4914 Z 3 PET H42 HAL2 0.090000 1.0080 0 4915 Z 4 PET CD1 CAP -0.115000 12.0110 0 4916 Z 4 PET HD1 HP 0.115000 1.0080 0 4917 Z 4 PET CE1 CAP -0.115000 12.0110 0 4918 Z 4 PET HE1 HP 0.115000 1.0080 0 4919 Z 4 PET CD2 CAP -0.115000 12.0110 0 4920 Z 4 PET HD2 HP 0.115000 1.0080 0 4921 Z 4 PET CE2 CAP -0.115000 12.0110 0 4922 Z 4 PET HE2 HP 0.115000 1.0080 0 4923 Z 4 PET CG CAP 0.100000 12.0110 0 4924 Z 4 PET C1 CL 0.630000 12.0110 0 4925 Z 4 PET O11 OBL -0.520000 15.9990 0 4926 Z 4 PET O12 OSL -0.340000 15.9990 0 4927 Z 4 PET C3 CTL2 -0.050000 12.0110 0 4928 Z 4 PET H31 HAL2 0.090000 1.0080 0 4929 Z 4 PET H32 HAL2 0.090000 1.0080 0 4930 Z 4 PET CZ CAP 0.100000 12.0110 0 4931 Z 4 PET C2 CL 0.630000 12.0110 0 4932 Z 4 PET O21 OBL -0.520000 15.9990 0 4933 Z 4 PET O22 OSL -0.340000 15.9990 0 4934 Z 4 PET C4 CTL2 -0.050000 12.0110 0 4935 Z 4 PET H41 HAL2 0.090000 1.0080 0 4936 Z 4 PET H42 HAL2 0.090000 1.0080 0 4937 Z 5 PET CD1 CAP -0.115000 12.0110 0 4938 Z 5 PET HD1 HP 0.115000 1.0080 0 4939 Z 5 PET CE1 CAP -0.115000 12.0110 0 4940 Z 5 PET HE1 HP 0.115000 1.0080 0 4941 Z 5 PET CD2 CAP -0.115000 12.0110 0 4942 Z 5 PET HD2 HP 0.115000 1.0080 0 4943 Z 5 PET CE2 CAP -0.115000 12.0110 0 4944 Z 5 PET HE2 HP 0.115000 1.0080 0 4945 Z 5 PET CG CAP 0.100000 12.0110 0 4946 Z 5 PET C1 CL 0.630000 12.0110 0 4947 Z 5 PET O11 OBL -0.520000 15.9990 0 4948 Z 5 PET O12 OSL -0.340000 15.9990 0 4949 Z 5 PET C3 CTL2 -0.050000 12.0110 0 4950 Z 5 PET H31 HAL2 0.090000 1.0080 0 4951 Z 5 PET H32 HAL2 0.090000 1.0080 0 4952 Z 5 PET CZ CAP 0.100000 12.0110 0 4953 Z 5 PET C2 CL 0.630000 12.0110 0 4954 Z 5 PET O21 OBL -0.520000 15.9990 0 4955 Z 5 PET O22 OSL -0.340000 15.9990 0 4956 Z 5 PET C4 CTL2 -0.050000 12.0110 0 4957 Z 5 PET H41 HAL2 0.090000 1.0080 0 4958 Z 5 PET H42 HAL2 0.090000 1.0080 0 4959 Z 6 PET CD1 CAP -0.115000 12.0110 0 4960 Z 6 PET HD1 HP 0.115000 1.0080 0 4961 Z 6 PET CE1 CAP -0.115000 12.0110 0 4962 Z 6 PET HE1 HP 0.115000 1.0080 0 4963 Z 6 PET CD2 CAP -0.115000 12.0110 0 4964 Z 6 PET HD2 HP 0.115000 1.0080 0 4965 Z 6 PET CE2 CAP -0.115000 12.0110 0 4966 Z 6 PET HE2 HP 0.115000 1.0080 0 4967 Z 6 PET CG CAP 0.100000 12.0110 0 4968 Z 6 PET C1 CL 0.630000 12.0110 0 4969 Z 6 PET O11 OBL -0.520000 15.9990 0 4970 Z 6 PET O12 OSL -0.340000 15.9990 0 4971 Z 6 PET C3 CTL2 -0.050000 12.0110 0 4972 Z 6 PET H31 HAL2 0.090000 1.0080 0 4973 Z 6 PET H32 HAL2 0.090000 1.0080 0 4974 Z 6 PET CZ CAP 0.100000 12.0110 0 4975 Z 6 PET C2 CL 0.630000 12.0110 0 4976 Z 6 PET O21 OBL -0.520000 15.9990 0 4977 Z 6 PET O22 OSL -0.340000 15.9990 0 4978 Z 6 PET C4 CTL2 -0.050000 12.0110 0 4979 Z 6 PET H41 HAL2 0.090000 1.0080 0 4980 Z 6 PET H42 HAL2 0.090000 1.0080 0 4981 Z 7 PET CD1 CAP -0.115000 12.0110 0 4982 Z 7 PET HD1 HP 0.115000 1.0080 0 4983 Z 7 PET CE1 CAP -0.115000 12.0110 0 4984 Z 7 PET HE1 HP 0.115000 1.0080 0 4985 Z 7 PET CD2 CAP -0.115000 12.0110 0 4986 Z 7 PET HD2 HP 0.115000 1.0080 0 4987 Z 7 PET CE2 CAP -0.115000 12.0110 0 4988 Z 7 PET HE2 HP 0.115000 1.0080 0 4989 Z 7 PET CG CAP 0.100000 12.0110 0 4990 Z 7 PET C1 CL 0.630000 12.0110 0 4991 Z 7 PET O11 OBL -0.520000 15.9990 0 4992 Z 7 PET O12 OSL -0.340000 15.9990 0 4993 Z 7 PET C3 CTL2 -0.050000 12.0110 0 4994 Z 7 PET H31 HAL2 0.090000 1.0080 0 4995 Z 7 PET H32 HAL2 0.090000 1.0080 0 4996 Z 7 PET CZ CAP 0.100000 12.0110 0 4997 Z 7 PET C2 CL 0.630000 12.0110 0 4998 Z 7 PET O21 OBL -0.520000 15.9990 0 4999 Z 7 PET O22 OSL -0.340000 15.9990 0 5000 Z 7 PET C4 CTL2 -0.050000 12.0110 0 5001 Z 7 PET H41 HAL2 0.090000 1.0080 0 5002 Z 7 PET H42 HAL2 0.090000 1.0080 0 5003 Z 8 PET CD1 CAP -0.115000 12.0110 0 5004 Z 8 PET HD1 HP 0.115000 1.0080 0 5005 Z 8 PET CE1 CAP -0.115000 12.0110 0 5006 Z 8 PET HE1 HP 0.115000 1.0080 0 5007 Z 8 PET CD2 CAP -0.115000 12.0110 0 5008 Z 8 PET HD2 HP 0.115000 1.0080 0 5009 Z 8 PET CE2 CAP -0.115000 12.0110 0 5010 Z 8 PET HE2 HP 0.115000 1.0080 0 5011 Z 8 PET CG CAP 0.100000 12.0110 0 5012 Z 8 PET C1 CL 0.630000 12.0110 0 5013 Z 8 PET O11 OBL -0.520000 15.9990 0 5014 Z 8 PET O12 OSL -0.340000 15.9990 0 5015 Z 8 PET C3 CTL2 -0.050000 12.0110 0 5016 Z 8 PET H31 HAL2 0.090000 1.0080 0 5017 Z 8 PET H32 HAL2 0.090000 1.0080 0 5018 Z 8 PET CZ CAP 0.100000 12.0110 0 5019 Z 8 PET C2 CL 0.630000 12.0110 0 5020 Z 8 PET O21 OBL -0.520000 15.9990 0 5021 Z 8 PET O22 OSL -0.340000 15.9990 0 5022 Z 8 PET C4 CTL2 -0.050000 12.0110 0 5023 Z 8 PET H41 HAL2 0.090000 1.0080 0 5024 Z 8 PET H42 HAL2 0.090000 1.0080 0 5025 Z 9 PET C1 CD 0.750000 12.0110 0 5026 Z 9 PET O11 OB -0.550000 15.9990 0 5027 Z 9 PET O12 OH1 -0.610000 15.9990 0 5028 Z 9 PET CG CAP -0.030000 12.0110 0 5029 Z 9 PET H12 H 0.440000 1.0080 0 5030 Z 9 PET CD1 CAP -0.115000 12.0110 0 5031 Z 9 PET HD1 HP 0.115000 1.0080 0 5032 Z 9 PET CE1 CAP -0.115000 12.0110 0 5033 Z 9 PET HE1 HP 0.115000 1.0080 0 5034 Z 9 PET CD2 CAP -0.115000 12.0110 0 5035 Z 9 PET HD2 HP 0.115000 1.0080 0 5036 Z 9 PET CE2 CAP -0.115000 12.0110 0 5037 Z 9 PET HE2 HP 0.115000 1.0080 0 5038 Z 9 PET CZ CAP 0.100000 12.0110 0 5039 Z 9 PET C2 CL 0.630000 12.0110 0 5040 Z 9 PET O21 OBL -0.520000 15.9990 0 5041 Z 9 PET O22 OSL -0.340000 15.9990 0 5042 Z 9 PET C4 CTL2 -0.050000 12.0110 0 5043 Z 9 PET H41 HAL2 0.090000 1.0080 0 5044 Z 9 PET H42 HAL2 0.090000 1.0080 0 5045 AA 1 PET C2 CD 0.750000 12.0110 0 5046 AA 1 PET O21 OB -0.550000 15.9990 0 5047 AA 1 PET O22 OH1 -0.610000 15.9990 0 5048 AA 1 PET CZ CAP -0.030000 12.0110 0 5049 AA 1 PET H22 H 0.440000 1.0080 0 5050 AA 1 PET CD1 CAP -0.115000 12.0110 0 5051 AA 1 PET HD1 HP 0.115000 1.0080 0 5052 AA 1 PET CE1 CAP -0.115000 12.0110 0 5053 AA 1 PET HE1 HP 0.115000 1.0080 0 5054 AA 1 PET CD2 CAP -0.115000 12.0110 0 5055 AA 1 PET HD2 HP 0.115000 1.0080 0 5056 AA 1 PET CE2 CAP -0.115000 12.0110 0 5057 AA 1 PET HE2 HP 0.115000 1.0080 0 5058 AA 1 PET CG CAP 0.100000 12.0110 0 5059 AA 1 PET C1 CL 0.630000 12.0110 0 5060 AA 1 PET O11 OBL -0.520000 15.9990 0 5061 AA 1 PET O12 OSL -0.340000 15.9990 0 5062 AA 1 PET C3 CTL2 -0.050000 12.0110 0 5063 AA 1 PET H31 HAL2 0.090000 1.0080 0 5064 AA 1 PET H32 HAL2 0.090000 1.0080 0 5065 AA 2 PET CD1 CAP -0.115000 12.0110 0 5066 AA 2 PET HD1 HP 0.115000 1.0080 0 5067 AA 2 PET CE1 CAP -0.115000 12.0110 0 5068 AA 2 PET HE1 HP 0.115000 1.0080 0 5069 AA 2 PET CD2 CAP -0.115000 12.0110 0 5070 AA 2 PET HD2 HP 0.115000 1.0080 0 5071 AA 2 PET CE2 CAP -0.115000 12.0110 0 5072 AA 2 PET HE2 HP 0.115000 1.0080 0 5073 AA 2 PET CG CAP 0.100000 12.0110 0 5074 AA 2 PET C1 CL 0.630000 12.0110 0 5075 AA 2 PET O11 OBL -0.520000 15.9990 0 5076 AA 2 PET O12 OSL -0.340000 15.9990 0 5077 AA 2 PET C3 CTL2 -0.050000 12.0110 0 5078 AA 2 PET H31 HAL2 0.090000 1.0080 0 5079 AA 2 PET H32 HAL2 0.090000 1.0080 0 5080 AA 2 PET CZ CAP 0.100000 12.0110 0 5081 AA 2 PET C2 CL 0.630000 12.0110 0 5082 AA 2 PET O21 OBL -0.520000 15.9990 0 5083 AA 2 PET O22 OSL -0.340000 15.9990 0 5084 AA 2 PET C4 CTL2 -0.050000 12.0110 0 5085 AA 2 PET H41 HAL2 0.090000 1.0080 0 5086 AA 2 PET H42 HAL2 0.090000 1.0080 0 5087 AA 3 PET CD1 CAP -0.115000 12.0110 0 5088 AA 3 PET HD1 HP 0.115000 1.0080 0 5089 AA 3 PET CE1 CAP -0.115000 12.0110 0 5090 AA 3 PET HE1 HP 0.115000 1.0080 0 5091 AA 3 PET CD2 CAP -0.115000 12.0110 0 5092 AA 3 PET HD2 HP 0.115000 1.0080 0 5093 AA 3 PET CE2 CAP -0.115000 12.0110 0 5094 AA 3 PET HE2 HP 0.115000 1.0080 0 5095 AA 3 PET CG CAP 0.100000 12.0110 0 5096 AA 3 PET C1 CL 0.630000 12.0110 0 5097 AA 3 PET O11 OBL -0.520000 15.9990 0 5098 AA 3 PET O12 OSL -0.340000 15.9990 0 5099 AA 3 PET C3 CTL2 -0.050000 12.0110 0 5100 AA 3 PET H31 HAL2 0.090000 1.0080 0 5101 AA 3 PET H32 HAL2 0.090000 1.0080 0 5102 AA 3 PET CZ CAP 0.100000 12.0110 0 5103 AA 3 PET C2 CL 0.630000 12.0110 0 5104 AA 3 PET O21 OBL -0.520000 15.9990 0 5105 AA 3 PET O22 OSL -0.340000 15.9990 0 5106 AA 3 PET C4 CTL2 -0.050000 12.0110 0 5107 AA 3 PET H41 HAL2 0.090000 1.0080 0 5108 AA 3 PET H42 HAL2 0.090000 1.0080 0 5109 AA 4 PET CD1 CAP -0.115000 12.0110 0 5110 AA 4 PET HD1 HP 0.115000 1.0080 0 5111 AA 4 PET CE1 CAP -0.115000 12.0110 0 5112 AA 4 PET HE1 HP 0.115000 1.0080 0 5113 AA 4 PET CD2 CAP -0.115000 12.0110 0 5114 AA 4 PET HD2 HP 0.115000 1.0080 0 5115 AA 4 PET CE2 CAP -0.115000 12.0110 0 5116 AA 4 PET HE2 HP 0.115000 1.0080 0 5117 AA 4 PET CG CAP 0.100000 12.0110 0 5118 AA 4 PET C1 CL 0.630000 12.0110 0 5119 AA 4 PET O11 OBL -0.520000 15.9990 0 5120 AA 4 PET O12 OSL -0.340000 15.9990 0 5121 AA 4 PET C3 CTL2 -0.050000 12.0110 0 5122 AA 4 PET H31 HAL2 0.090000 1.0080 0 5123 AA 4 PET H32 HAL2 0.090000 1.0080 0 5124 AA 4 PET CZ CAP 0.100000 12.0110 0 5125 AA 4 PET C2 CL 0.630000 12.0110 0 5126 AA 4 PET O21 OBL -0.520000 15.9990 0 5127 AA 4 PET O22 OSL -0.340000 15.9990 0 5128 AA 4 PET C4 CTL2 -0.050000 12.0110 0 5129 AA 4 PET H41 HAL2 0.090000 1.0080 0 5130 AA 4 PET H42 HAL2 0.090000 1.0080 0 5131 AA 5 PET CD1 CAP -0.115000 12.0110 0 5132 AA 5 PET HD1 HP 0.115000 1.0080 0 5133 AA 5 PET CE1 CAP -0.115000 12.0110 0 5134 AA 5 PET HE1 HP 0.115000 1.0080 0 5135 AA 5 PET CD2 CAP -0.115000 12.0110 0 5136 AA 5 PET HD2 HP 0.115000 1.0080 0 5137 AA 5 PET CE2 CAP -0.115000 12.0110 0 5138 AA 5 PET HE2 HP 0.115000 1.0080 0 5139 AA 5 PET CG CAP 0.100000 12.0110 0 5140 AA 5 PET C1 CL 0.630000 12.0110 0 5141 AA 5 PET O11 OBL -0.520000 15.9990 0 5142 AA 5 PET O12 OSL -0.340000 15.9990 0 5143 AA 5 PET C3 CTL2 -0.050000 12.0110 0 5144 AA 5 PET H31 HAL2 0.090000 1.0080 0 5145 AA 5 PET H32 HAL2 0.090000 1.0080 0 5146 AA 5 PET CZ CAP 0.100000 12.0110 0 5147 AA 5 PET C2 CL 0.630000 12.0110 0 5148 AA 5 PET O21 OBL -0.520000 15.9990 0 5149 AA 5 PET O22 OSL -0.340000 15.9990 0 5150 AA 5 PET C4 CTL2 -0.050000 12.0110 0 5151 AA 5 PET H41 HAL2 0.090000 1.0080 0 5152 AA 5 PET H42 HAL2 0.090000 1.0080 0 5153 AA 6 PET CD1 CAP -0.115000 12.0110 0 5154 AA 6 PET HD1 HP 0.115000 1.0080 0 5155 AA 6 PET CE1 CAP -0.115000 12.0110 0 5156 AA 6 PET HE1 HP 0.115000 1.0080 0 5157 AA 6 PET CD2 CAP -0.115000 12.0110 0 5158 AA 6 PET HD2 HP 0.115000 1.0080 0 5159 AA 6 PET CE2 CAP -0.115000 12.0110 0 5160 AA 6 PET HE2 HP 0.115000 1.0080 0 5161 AA 6 PET CG CAP 0.100000 12.0110 0 5162 AA 6 PET C1 CL 0.630000 12.0110 0 5163 AA 6 PET O11 OBL -0.520000 15.9990 0 5164 AA 6 PET O12 OSL -0.340000 15.9990 0 5165 AA 6 PET C3 CTL2 -0.050000 12.0110 0 5166 AA 6 PET H31 HAL2 0.090000 1.0080 0 5167 AA 6 PET H32 HAL2 0.090000 1.0080 0 5168 AA 6 PET CZ CAP 0.100000 12.0110 0 5169 AA 6 PET C2 CL 0.630000 12.0110 0 5170 AA 6 PET O21 OBL -0.520000 15.9990 0 5171 AA 6 PET O22 OSL -0.340000 15.9990 0 5172 AA 6 PET C4 CTL2 -0.050000 12.0110 0 5173 AA 6 PET H41 HAL2 0.090000 1.0080 0 5174 AA 6 PET H42 HAL2 0.090000 1.0080 0 5175 AA 7 PET CD1 CAP -0.115000 12.0110 0 5176 AA 7 PET HD1 HP 0.115000 1.0080 0 5177 AA 7 PET CE1 CAP -0.115000 12.0110 0 5178 AA 7 PET HE1 HP 0.115000 1.0080 0 5179 AA 7 PET CD2 CAP -0.115000 12.0110 0 5180 AA 7 PET HD2 HP 0.115000 1.0080 0 5181 AA 7 PET CE2 CAP -0.115000 12.0110 0 5182 AA 7 PET HE2 HP 0.115000 1.0080 0 5183 AA 7 PET CG CAP 0.100000 12.0110 0 5184 AA 7 PET C1 CL 0.630000 12.0110 0 5185 AA 7 PET O11 OBL -0.520000 15.9990 0 5186 AA 7 PET O12 OSL -0.340000 15.9990 0 5187 AA 7 PET C3 CTL2 -0.050000 12.0110 0 5188 AA 7 PET H31 HAL2 0.090000 1.0080 0 5189 AA 7 PET H32 HAL2 0.090000 1.0080 0 5190 AA 7 PET CZ CAP 0.100000 12.0110 0 5191 AA 7 PET C2 CL 0.630000 12.0110 0 5192 AA 7 PET O21 OBL -0.520000 15.9990 0 5193 AA 7 PET O22 OSL -0.340000 15.9990 0 5194 AA 7 PET C4 CTL2 -0.050000 12.0110 0 5195 AA 7 PET H41 HAL2 0.090000 1.0080 0 5196 AA 7 PET H42 HAL2 0.090000 1.0080 0 5197 AA 8 PET CD1 CAP -0.115000 12.0110 0 5198 AA 8 PET HD1 HP 0.115000 1.0080 0 5199 AA 8 PET CE1 CAP -0.115000 12.0110 0 5200 AA 8 PET HE1 HP 0.115000 1.0080 0 5201 AA 8 PET CD2 CAP -0.115000 12.0110 0 5202 AA 8 PET HD2 HP 0.115000 1.0080 0 5203 AA 8 PET CE2 CAP -0.115000 12.0110 0 5204 AA 8 PET HE2 HP 0.115000 1.0080 0 5205 AA 8 PET CG CAP 0.100000 12.0110 0 5206 AA 8 PET C1 CL 0.630000 12.0110 0 5207 AA 8 PET O11 OBL -0.520000 15.9990 0 5208 AA 8 PET O12 OSL -0.340000 15.9990 0 5209 AA 8 PET C3 CTL2 -0.050000 12.0110 0 5210 AA 8 PET H31 HAL2 0.090000 1.0080 0 5211 AA 8 PET H32 HAL2 0.090000 1.0080 0 5212 AA 8 PET CZ CAP 0.100000 12.0110 0 5213 AA 8 PET C2 CL 0.630000 12.0110 0 5214 AA 8 PET O21 OBL -0.520000 15.9990 0 5215 AA 8 PET O22 OSL -0.340000 15.9990 0 5216 AA 8 PET C4 CTL2 -0.050000 12.0110 0 5217 AA 8 PET H41 HAL2 0.090000 1.0080 0 5218 AA 8 PET H42 HAL2 0.090000 1.0080 0 5219 AA 9 PET C1 CD 0.750000 12.0110 0 5220 AA 9 PET O11 OB -0.550000 15.9990 0 5221 AA 9 PET O12 OH1 -0.610000 15.9990 0 5222 AA 9 PET CG CAP -0.030000 12.0110 0 5223 AA 9 PET H12 H 0.440000 1.0080 0 5224 AA 9 PET CD1 CAP -0.115000 12.0110 0 5225 AA 9 PET HD1 HP 0.115000 1.0080 0 5226 AA 9 PET CE1 CAP -0.115000 12.0110 0 5227 AA 9 PET HE1 HP 0.115000 1.0080 0 5228 AA 9 PET CD2 CAP -0.115000 12.0110 0 5229 AA 9 PET HD2 HP 0.115000 1.0080 0 5230 AA 9 PET CE2 CAP -0.115000 12.0110 0 5231 AA 9 PET HE2 HP 0.115000 1.0080 0 5232 AA 9 PET CZ CAP 0.100000 12.0110 0 5233 AA 9 PET C2 CL 0.630000 12.0110 0 5234 AA 9 PET O21 OBL -0.520000 15.9990 0 5235 AA 9 PET O22 OSL -0.340000 15.9990 0 5236 AA 9 PET C4 CTL2 -0.050000 12.0110 0 5237 AA 9 PET H41 HAL2 0.090000 1.0080 0 5238 AA 9 PET H42 HAL2 0.090000 1.0080 0 5239 AB 1 PET C2 CD 0.750000 12.0110 0 5240 AB 1 PET O21 OB -0.550000 15.9990 0 5241 AB 1 PET O22 OH1 -0.610000 15.9990 0 5242 AB 1 PET CZ CAP -0.030000 12.0110 0 5243 AB 1 PET H22 H 0.440000 1.0080 0 5244 AB 1 PET CD1 CAP -0.115000 12.0110 0 5245 AB 1 PET HD1 HP 0.115000 1.0080 0 5246 AB 1 PET CE1 CAP -0.115000 12.0110 0 5247 AB 1 PET HE1 HP 0.115000 1.0080 0 5248 AB 1 PET CD2 CAP -0.115000 12.0110 0 5249 AB 1 PET HD2 HP 0.115000 1.0080 0 5250 AB 1 PET CE2 CAP -0.115000 12.0110 0 5251 AB 1 PET HE2 HP 0.115000 1.0080 0 5252 AB 1 PET CG CAP 0.100000 12.0110 0 5253 AB 1 PET C1 CL 0.630000 12.0110 0 5254 AB 1 PET O11 OBL -0.520000 15.9990 0 5255 AB 1 PET O12 OSL -0.340000 15.9990 0 5256 AB 1 PET C3 CTL2 -0.050000 12.0110 0 5257 AB 1 PET H31 HAL2 0.090000 1.0080 0 5258 AB 1 PET H32 HAL2 0.090000 1.0080 0 5259 AB 2 PET CD1 CAP -0.115000 12.0110 0 5260 AB 2 PET HD1 HP 0.115000 1.0080 0 5261 AB 2 PET CE1 CAP -0.115000 12.0110 0 5262 AB 2 PET HE1 HP 0.115000 1.0080 0 5263 AB 2 PET CD2 CAP -0.115000 12.0110 0 5264 AB 2 PET HD2 HP 0.115000 1.0080 0 5265 AB 2 PET CE2 CAP -0.115000 12.0110 0 5266 AB 2 PET HE2 HP 0.115000 1.0080 0 5267 AB 2 PET CG CAP 0.100000 12.0110 0 5268 AB 2 PET C1 CL 0.630000 12.0110 0 5269 AB 2 PET O11 OBL -0.520000 15.9990 0 5270 AB 2 PET O12 OSL -0.340000 15.9990 0 5271 AB 2 PET C3 CTL2 -0.050000 12.0110 0 5272 AB 2 PET H31 HAL2 0.090000 1.0080 0 5273 AB 2 PET H32 HAL2 0.090000 1.0080 0 5274 AB 2 PET CZ CAP 0.100000 12.0110 0 5275 AB 2 PET C2 CL 0.630000 12.0110 0 5276 AB 2 PET O21 OBL -0.520000 15.9990 0 5277 AB 2 PET O22 OSL -0.340000 15.9990 0 5278 AB 2 PET C4 CTL2 -0.050000 12.0110 0 5279 AB 2 PET H41 HAL2 0.090000 1.0080 0 5280 AB 2 PET H42 HAL2 0.090000 1.0080 0 5281 AB 3 PET CD1 CAP -0.115000 12.0110 0 5282 AB 3 PET HD1 HP 0.115000 1.0080 0 5283 AB 3 PET CE1 CAP -0.115000 12.0110 0 5284 AB 3 PET HE1 HP 0.115000 1.0080 0 5285 AB 3 PET CD2 CAP -0.115000 12.0110 0 5286 AB 3 PET HD2 HP 0.115000 1.0080 0 5287 AB 3 PET CE2 CAP -0.115000 12.0110 0 5288 AB 3 PET HE2 HP 0.115000 1.0080 0 5289 AB 3 PET CG CAP 0.100000 12.0110 0 5290 AB 3 PET C1 CL 0.630000 12.0110 0 5291 AB 3 PET O11 OBL -0.520000 15.9990 0 5292 AB 3 PET O12 OSL -0.340000 15.9990 0 5293 AB 3 PET C3 CTL2 -0.050000 12.0110 0 5294 AB 3 PET H31 HAL2 0.090000 1.0080 0 5295 AB 3 PET H32 HAL2 0.090000 1.0080 0 5296 AB 3 PET CZ CAP 0.100000 12.0110 0 5297 AB 3 PET C2 CL 0.630000 12.0110 0 5298 AB 3 PET O21 OBL -0.520000 15.9990 0 5299 AB 3 PET O22 OSL -0.340000 15.9990 0 5300 AB 3 PET C4 CTL2 -0.050000 12.0110 0 5301 AB 3 PET H41 HAL2 0.090000 1.0080 0 5302 AB 3 PET H42 HAL2 0.090000 1.0080 0 5303 AB 4 PET CD1 CAP -0.115000 12.0110 0 5304 AB 4 PET HD1 HP 0.115000 1.0080 0 5305 AB 4 PET CE1 CAP -0.115000 12.0110 0 5306 AB 4 PET HE1 HP 0.115000 1.0080 0 5307 AB 4 PET CD2 CAP -0.115000 12.0110 0 5308 AB 4 PET HD2 HP 0.115000 1.0080 0 5309 AB 4 PET CE2 CAP -0.115000 12.0110 0 5310 AB 4 PET HE2 HP 0.115000 1.0080 0 5311 AB 4 PET CG CAP 0.100000 12.0110 0 5312 AB 4 PET C1 CL 0.630000 12.0110 0 5313 AB 4 PET O11 OBL -0.520000 15.9990 0 5314 AB 4 PET O12 OSL -0.340000 15.9990 0 5315 AB 4 PET C3 CTL2 -0.050000 12.0110 0 5316 AB 4 PET H31 HAL2 0.090000 1.0080 0 5317 AB 4 PET H32 HAL2 0.090000 1.0080 0 5318 AB 4 PET CZ CAP 0.100000 12.0110 0 5319 AB 4 PET C2 CL 0.630000 12.0110 0 5320 AB 4 PET O21 OBL -0.520000 15.9990 0 5321 AB 4 PET O22 OSL -0.340000 15.9990 0 5322 AB 4 PET C4 CTL2 -0.050000 12.0110 0 5323 AB 4 PET H41 HAL2 0.090000 1.0080 0 5324 AB 4 PET H42 HAL2 0.090000 1.0080 0 5325 AB 5 PET CD1 CAP -0.115000 12.0110 0 5326 AB 5 PET HD1 HP 0.115000 1.0080 0 5327 AB 5 PET CE1 CAP -0.115000 12.0110 0 5328 AB 5 PET HE1 HP 0.115000 1.0080 0 5329 AB 5 PET CD2 CAP -0.115000 12.0110 0 5330 AB 5 PET HD2 HP 0.115000 1.0080 0 5331 AB 5 PET CE2 CAP -0.115000 12.0110 0 5332 AB 5 PET HE2 HP 0.115000 1.0080 0 5333 AB 5 PET CG CAP 0.100000 12.0110 0 5334 AB 5 PET C1 CL 0.630000 12.0110 0 5335 AB 5 PET O11 OBL -0.520000 15.9990 0 5336 AB 5 PET O12 OSL -0.340000 15.9990 0 5337 AB 5 PET C3 CTL2 -0.050000 12.0110 0 5338 AB 5 PET H31 HAL2 0.090000 1.0080 0 5339 AB 5 PET H32 HAL2 0.090000 1.0080 0 5340 AB 5 PET CZ CAP 0.100000 12.0110 0 5341 AB 5 PET C2 CL 0.630000 12.0110 0 5342 AB 5 PET O21 OBL -0.520000 15.9990 0 5343 AB 5 PET O22 OSL -0.340000 15.9990 0 5344 AB 5 PET C4 CTL2 -0.050000 12.0110 0 5345 AB 5 PET H41 HAL2 0.090000 1.0080 0 5346 AB 5 PET H42 HAL2 0.090000 1.0080 0 5347 AB 6 PET CD1 CAP -0.115000 12.0110 0 5348 AB 6 PET HD1 HP 0.115000 1.0080 0 5349 AB 6 PET CE1 CAP -0.115000 12.0110 0 5350 AB 6 PET HE1 HP 0.115000 1.0080 0 5351 AB 6 PET CD2 CAP -0.115000 12.0110 0 5352 AB 6 PET HD2 HP 0.115000 1.0080 0 5353 AB 6 PET CE2 CAP -0.115000 12.0110 0 5354 AB 6 PET HE2 HP 0.115000 1.0080 0 5355 AB 6 PET CG CAP 0.100000 12.0110 0 5356 AB 6 PET C1 CL 0.630000 12.0110 0 5357 AB 6 PET O11 OBL -0.520000 15.9990 0 5358 AB 6 PET O12 OSL -0.340000 15.9990 0 5359 AB 6 PET C3 CTL2 -0.050000 12.0110 0 5360 AB 6 PET H31 HAL2 0.090000 1.0080 0 5361 AB 6 PET H32 HAL2 0.090000 1.0080 0 5362 AB 6 PET CZ CAP 0.100000 12.0110 0 5363 AB 6 PET C2 CL 0.630000 12.0110 0 5364 AB 6 PET O21 OBL -0.520000 15.9990 0 5365 AB 6 PET O22 OSL -0.340000 15.9990 0 5366 AB 6 PET C4 CTL2 -0.050000 12.0110 0 5367 AB 6 PET H41 HAL2 0.090000 1.0080 0 5368 AB 6 PET H42 HAL2 0.090000 1.0080 0 5369 AB 7 PET CD1 CAP -0.115000 12.0110 0 5370 AB 7 PET HD1 HP 0.115000 1.0080 0 5371 AB 7 PET CE1 CAP -0.115000 12.0110 0 5372 AB 7 PET HE1 HP 0.115000 1.0080 0 5373 AB 7 PET CD2 CAP -0.115000 12.0110 0 5374 AB 7 PET HD2 HP 0.115000 1.0080 0 5375 AB 7 PET CE2 CAP -0.115000 12.0110 0 5376 AB 7 PET HE2 HP 0.115000 1.0080 0 5377 AB 7 PET CG CAP 0.100000 12.0110 0 5378 AB 7 PET C1 CL 0.630000 12.0110 0 5379 AB 7 PET O11 OBL -0.520000 15.9990 0 5380 AB 7 PET O12 OSL -0.340000 15.9990 0 5381 AB 7 PET C3 CTL2 -0.050000 12.0110 0 5382 AB 7 PET H31 HAL2 0.090000 1.0080 0 5383 AB 7 PET H32 HAL2 0.090000 1.0080 0 5384 AB 7 PET CZ CAP 0.100000 12.0110 0 5385 AB 7 PET C2 CL 0.630000 12.0110 0 5386 AB 7 PET O21 OBL -0.520000 15.9990 0 5387 AB 7 PET O22 OSL -0.340000 15.9990 0 5388 AB 7 PET C4 CTL2 -0.050000 12.0110 0 5389 AB 7 PET H41 HAL2 0.090000 1.0080 0 5390 AB 7 PET H42 HAL2 0.090000 1.0080 0 5391 AB 8 PET CD1 CAP -0.115000 12.0110 0 5392 AB 8 PET HD1 HP 0.115000 1.0080 0 5393 AB 8 PET CE1 CAP -0.115000 12.0110 0 5394 AB 8 PET HE1 HP 0.115000 1.0080 0 5395 AB 8 PET CD2 CAP -0.115000 12.0110 0 5396 AB 8 PET HD2 HP 0.115000 1.0080 0 5397 AB 8 PET CE2 CAP -0.115000 12.0110 0 5398 AB 8 PET HE2 HP 0.115000 1.0080 0 5399 AB 8 PET CG CAP 0.100000 12.0110 0 5400 AB 8 PET C1 CL 0.630000 12.0110 0 5401 AB 8 PET O11 OBL -0.520000 15.9990 0 5402 AB 8 PET O12 OSL -0.340000 15.9990 0 5403 AB 8 PET C3 CTL2 -0.050000 12.0110 0 5404 AB 8 PET H31 HAL2 0.090000 1.0080 0 5405 AB 8 PET H32 HAL2 0.090000 1.0080 0 5406 AB 8 PET CZ CAP 0.100000 12.0110 0 5407 AB 8 PET C2 CL 0.630000 12.0110 0 5408 AB 8 PET O21 OBL -0.520000 15.9990 0 5409 AB 8 PET O22 OSL -0.340000 15.9990 0 5410 AB 8 PET C4 CTL2 -0.050000 12.0110 0 5411 AB 8 PET H41 HAL2 0.090000 1.0080 0 5412 AB 8 PET H42 HAL2 0.090000 1.0080 0 5413 AB 9 PET C1 CD 0.750000 12.0110 0 5414 AB 9 PET O11 OB -0.550000 15.9990 0 5415 AB 9 PET O12 OH1 -0.610000 15.9990 0 5416 AB 9 PET CG CAP -0.030000 12.0110 0 5417 AB 9 PET H12 H 0.440000 1.0080 0 5418 AB 9 PET CD1 CAP -0.115000 12.0110 0 5419 AB 9 PET HD1 HP 0.115000 1.0080 0 5420 AB 9 PET CE1 CAP -0.115000 12.0110 0 5421 AB 9 PET HE1 HP 0.115000 1.0080 0 5422 AB 9 PET CD2 CAP -0.115000 12.0110 0 5423 AB 9 PET HD2 HP 0.115000 1.0080 0 5424 AB 9 PET CE2 CAP -0.115000 12.0110 0 5425 AB 9 PET HE2 HP 0.115000 1.0080 0 5426 AB 9 PET CZ CAP 0.100000 12.0110 0 5427 AB 9 PET C2 CL 0.630000 12.0110 0 5428 AB 9 PET O21 OBL -0.520000 15.9990 0 5429 AB 9 PET O22 OSL -0.340000 15.9990 0 5430 AB 9 PET C4 CTL2 -0.050000 12.0110 0 5431 AB 9 PET H41 HAL2 0.090000 1.0080 0 5432 AB 9 PET H42 HAL2 0.090000 1.0080 0 5433 AC 1 PET C2 CD 0.750000 12.0110 0 5434 AC 1 PET O21 OB -0.550000 15.9990 0 5435 AC 1 PET O22 OH1 -0.610000 15.9990 0 5436 AC 1 PET CZ CAP -0.030000 12.0110 0 5437 AC 1 PET H22 H 0.440000 1.0080 0 5438 AC 1 PET CD1 CAP -0.115000 12.0110 0 5439 AC 1 PET HD1 HP 0.115000 1.0080 0 5440 AC 1 PET CE1 CAP -0.115000 12.0110 0 5441 AC 1 PET HE1 HP 0.115000 1.0080 0 5442 AC 1 PET CD2 CAP -0.115000 12.0110 0 5443 AC 1 PET HD2 HP 0.115000 1.0080 0 5444 AC 1 PET CE2 CAP -0.115000 12.0110 0 5445 AC 1 PET HE2 HP 0.115000 1.0080 0 5446 AC 1 PET CG CAP 0.100000 12.0110 0 5447 AC 1 PET C1 CL 0.630000 12.0110 0 5448 AC 1 PET O11 OBL -0.520000 15.9990 0 5449 AC 1 PET O12 OSL -0.340000 15.9990 0 5450 AC 1 PET C3 CTL2 -0.050000 12.0110 0 5451 AC 1 PET H31 HAL2 0.090000 1.0080 0 5452 AC 1 PET H32 HAL2 0.090000 1.0080 0 5453 AC 2 PET CD1 CAP -0.115000 12.0110 0 5454 AC 2 PET HD1 HP 0.115000 1.0080 0 5455 AC 2 PET CE1 CAP -0.115000 12.0110 0 5456 AC 2 PET HE1 HP 0.115000 1.0080 0 5457 AC 2 PET CD2 CAP -0.115000 12.0110 0 5458 AC 2 PET HD2 HP 0.115000 1.0080 0 5459 AC 2 PET CE2 CAP -0.115000 12.0110 0 5460 AC 2 PET HE2 HP 0.115000 1.0080 0 5461 AC 2 PET CG CAP 0.100000 12.0110 0 5462 AC 2 PET C1 CL 0.630000 12.0110 0 5463 AC 2 PET O11 OBL -0.520000 15.9990 0 5464 AC 2 PET O12 OSL -0.340000 15.9990 0 5465 AC 2 PET C3 CTL2 -0.050000 12.0110 0 5466 AC 2 PET H31 HAL2 0.090000 1.0080 0 5467 AC 2 PET H32 HAL2 0.090000 1.0080 0 5468 AC 2 PET CZ CAP 0.100000 12.0110 0 5469 AC 2 PET C2 CL 0.630000 12.0110 0 5470 AC 2 PET O21 OBL -0.520000 15.9990 0 5471 AC 2 PET O22 OSL -0.340000 15.9990 0 5472 AC 2 PET C4 CTL2 -0.050000 12.0110 0 5473 AC 2 PET H41 HAL2 0.090000 1.0080 0 5474 AC 2 PET H42 HAL2 0.090000 1.0080 0 5475 AC 3 PET CD1 CAP -0.115000 12.0110 0 5476 AC 3 PET HD1 HP 0.115000 1.0080 0 5477 AC 3 PET CE1 CAP -0.115000 12.0110 0 5478 AC 3 PET HE1 HP 0.115000 1.0080 0 5479 AC 3 PET CD2 CAP -0.115000 12.0110 0 5480 AC 3 PET HD2 HP 0.115000 1.0080 0 5481 AC 3 PET CE2 CAP -0.115000 12.0110 0 5482 AC 3 PET HE2 HP 0.115000 1.0080 0 5483 AC 3 PET CG CAP 0.100000 12.0110 0 5484 AC 3 PET C1 CL 0.630000 12.0110 0 5485 AC 3 PET O11 OBL -0.520000 15.9990 0 5486 AC 3 PET O12 OSL -0.340000 15.9990 0 5487 AC 3 PET C3 CTL2 -0.050000 12.0110 0 5488 AC 3 PET H31 HAL2 0.090000 1.0080 0 5489 AC 3 PET H32 HAL2 0.090000 1.0080 0 5490 AC 3 PET CZ CAP 0.100000 12.0110 0 5491 AC 3 PET C2 CL 0.630000 12.0110 0 5492 AC 3 PET O21 OBL -0.520000 15.9990 0 5493 AC 3 PET O22 OSL -0.340000 15.9990 0 5494 AC 3 PET C4 CTL2 -0.050000 12.0110 0 5495 AC 3 PET H41 HAL2 0.090000 1.0080 0 5496 AC 3 PET H42 HAL2 0.090000 1.0080 0 5497 AC 4 PET CD1 CAP -0.115000 12.0110 0 5498 AC 4 PET HD1 HP 0.115000 1.0080 0 5499 AC 4 PET CE1 CAP -0.115000 12.0110 0 5500 AC 4 PET HE1 HP 0.115000 1.0080 0 5501 AC 4 PET CD2 CAP -0.115000 12.0110 0 5502 AC 4 PET HD2 HP 0.115000 1.0080 0 5503 AC 4 PET CE2 CAP -0.115000 12.0110 0 5504 AC 4 PET HE2 HP 0.115000 1.0080 0 5505 AC 4 PET CG CAP 0.100000 12.0110 0 5506 AC 4 PET C1 CL 0.630000 12.0110 0 5507 AC 4 PET O11 OBL -0.520000 15.9990 0 5508 AC 4 PET O12 OSL -0.340000 15.9990 0 5509 AC 4 PET C3 CTL2 -0.050000 12.0110 0 5510 AC 4 PET H31 HAL2 0.090000 1.0080 0 5511 AC 4 PET H32 HAL2 0.090000 1.0080 0 5512 AC 4 PET CZ CAP 0.100000 12.0110 0 5513 AC 4 PET C2 CL 0.630000 12.0110 0 5514 AC 4 PET O21 OBL -0.520000 15.9990 0 5515 AC 4 PET O22 OSL -0.340000 15.9990 0 5516 AC 4 PET C4 CTL2 -0.050000 12.0110 0 5517 AC 4 PET H41 HAL2 0.090000 1.0080 0 5518 AC 4 PET H42 HAL2 0.090000 1.0080 0 5519 AC 5 PET CD1 CAP -0.115000 12.0110 0 5520 AC 5 PET HD1 HP 0.115000 1.0080 0 5521 AC 5 PET CE1 CAP -0.115000 12.0110 0 5522 AC 5 PET HE1 HP 0.115000 1.0080 0 5523 AC 5 PET CD2 CAP -0.115000 12.0110 0 5524 AC 5 PET HD2 HP 0.115000 1.0080 0 5525 AC 5 PET CE2 CAP -0.115000 12.0110 0 5526 AC 5 PET HE2 HP 0.115000 1.0080 0 5527 AC 5 PET CG CAP 0.100000 12.0110 0 5528 AC 5 PET C1 CL 0.630000 12.0110 0 5529 AC 5 PET O11 OBL -0.520000 15.9990 0 5530 AC 5 PET O12 OSL -0.340000 15.9990 0 5531 AC 5 PET C3 CTL2 -0.050000 12.0110 0 5532 AC 5 PET H31 HAL2 0.090000 1.0080 0 5533 AC 5 PET H32 HAL2 0.090000 1.0080 0 5534 AC 5 PET CZ CAP 0.100000 12.0110 0 5535 AC 5 PET C2 CL 0.630000 12.0110 0 5536 AC 5 PET O21 OBL -0.520000 15.9990 0 5537 AC 5 PET O22 OSL -0.340000 15.9990 0 5538 AC 5 PET C4 CTL2 -0.050000 12.0110 0 5539 AC 5 PET H41 HAL2 0.090000 1.0080 0 5540 AC 5 PET H42 HAL2 0.090000 1.0080 0 5541 AC 6 PET CD1 CAP -0.115000 12.0110 0 5542 AC 6 PET HD1 HP 0.115000 1.0080 0 5543 AC 6 PET CE1 CAP -0.115000 12.0110 0 5544 AC 6 PET HE1 HP 0.115000 1.0080 0 5545 AC 6 PET CD2 CAP -0.115000 12.0110 0 5546 AC 6 PET HD2 HP 0.115000 1.0080 0 5547 AC 6 PET CE2 CAP -0.115000 12.0110 0 5548 AC 6 PET HE2 HP 0.115000 1.0080 0 5549 AC 6 PET CG CAP 0.100000 12.0110 0 5550 AC 6 PET C1 CL 0.630000 12.0110 0 5551 AC 6 PET O11 OBL -0.520000 15.9990 0 5552 AC 6 PET O12 OSL -0.340000 15.9990 0 5553 AC 6 PET C3 CTL2 -0.050000 12.0110 0 5554 AC 6 PET H31 HAL2 0.090000 1.0080 0 5555 AC 6 PET H32 HAL2 0.090000 1.0080 0 5556 AC 6 PET CZ CAP 0.100000 12.0110 0 5557 AC 6 PET C2 CL 0.630000 12.0110 0 5558 AC 6 PET O21 OBL -0.520000 15.9990 0 5559 AC 6 PET O22 OSL -0.340000 15.9990 0 5560 AC 6 PET C4 CTL2 -0.050000 12.0110 0 5561 AC 6 PET H41 HAL2 0.090000 1.0080 0 5562 AC 6 PET H42 HAL2 0.090000 1.0080 0 5563 AC 7 PET CD1 CAP -0.115000 12.0110 0 5564 AC 7 PET HD1 HP 0.115000 1.0080 0 5565 AC 7 PET CE1 CAP -0.115000 12.0110 0 5566 AC 7 PET HE1 HP 0.115000 1.0080 0 5567 AC 7 PET CD2 CAP -0.115000 12.0110 0 5568 AC 7 PET HD2 HP 0.115000 1.0080 0 5569 AC 7 PET CE2 CAP -0.115000 12.0110 0 5570 AC 7 PET HE2 HP 0.115000 1.0080 0 5571 AC 7 PET CG CAP 0.100000 12.0110 0 5572 AC 7 PET C1 CL 0.630000 12.0110 0 5573 AC 7 PET O11 OBL -0.520000 15.9990 0 5574 AC 7 PET O12 OSL -0.340000 15.9990 0 5575 AC 7 PET C3 CTL2 -0.050000 12.0110 0 5576 AC 7 PET H31 HAL2 0.090000 1.0080 0 5577 AC 7 PET H32 HAL2 0.090000 1.0080 0 5578 AC 7 PET CZ CAP 0.100000 12.0110 0 5579 AC 7 PET C2 CL 0.630000 12.0110 0 5580 AC 7 PET O21 OBL -0.520000 15.9990 0 5581 AC 7 PET O22 OSL -0.340000 15.9990 0 5582 AC 7 PET C4 CTL2 -0.050000 12.0110 0 5583 AC 7 PET H41 HAL2 0.090000 1.0080 0 5584 AC 7 PET H42 HAL2 0.090000 1.0080 0 5585 AC 8 PET CD1 CAP -0.115000 12.0110 0 5586 AC 8 PET HD1 HP 0.115000 1.0080 0 5587 AC 8 PET CE1 CAP -0.115000 12.0110 0 5588 AC 8 PET HE1 HP 0.115000 1.0080 0 5589 AC 8 PET CD2 CAP -0.115000 12.0110 0 5590 AC 8 PET HD2 HP 0.115000 1.0080 0 5591 AC 8 PET CE2 CAP -0.115000 12.0110 0 5592 AC 8 PET HE2 HP 0.115000 1.0080 0 5593 AC 8 PET CG CAP 0.100000 12.0110 0 5594 AC 8 PET C1 CL 0.630000 12.0110 0 5595 AC 8 PET O11 OBL -0.520000 15.9990 0 5596 AC 8 PET O12 OSL -0.340000 15.9990 0 5597 AC 8 PET C3 CTL2 -0.050000 12.0110 0 5598 AC 8 PET H31 HAL2 0.090000 1.0080 0 5599 AC 8 PET H32 HAL2 0.090000 1.0080 0 5600 AC 8 PET CZ CAP 0.100000 12.0110 0 5601 AC 8 PET C2 CL 0.630000 12.0110 0 5602 AC 8 PET O21 OBL -0.520000 15.9990 0 5603 AC 8 PET O22 OSL -0.340000 15.9990 0 5604 AC 8 PET C4 CTL2 -0.050000 12.0110 0 5605 AC 8 PET H41 HAL2 0.090000 1.0080 0 5606 AC 8 PET H42 HAL2 0.090000 1.0080 0 5607 AC 9 PET C1 CD 0.750000 12.0110 0 5608 AC 9 PET O11 OB -0.550000 15.9990 0 5609 AC 9 PET O12 OH1 -0.610000 15.9990 0 5610 AC 9 PET CG CAP -0.030000 12.0110 0 5611 AC 9 PET H12 H 0.440000 1.0080 0 5612 AC 9 PET CD1 CAP -0.115000 12.0110 0 5613 AC 9 PET HD1 HP 0.115000 1.0080 0 5614 AC 9 PET CE1 CAP -0.115000 12.0110 0 5615 AC 9 PET HE1 HP 0.115000 1.0080 0 5616 AC 9 PET CD2 CAP -0.115000 12.0110 0 5617 AC 9 PET HD2 HP 0.115000 1.0080 0 5618 AC 9 PET CE2 CAP -0.115000 12.0110 0 5619 AC 9 PET HE2 HP 0.115000 1.0080 0 5620 AC 9 PET CZ CAP 0.100000 12.0110 0 5621 AC 9 PET C2 CL 0.630000 12.0110 0 5622 AC 9 PET O21 OBL -0.520000 15.9990 0 5623 AC 9 PET O22 OSL -0.340000 15.9990 0 5624 AC 9 PET C4 CTL2 -0.050000 12.0110 0 5625 AC 9 PET H41 HAL2 0.090000 1.0080 0 5626 AC 9 PET H42 HAL2 0.090000 1.0080 0 5627 AD 1 PET C2 CD 0.750000 12.0110 0 5628 AD 1 PET O21 OB -0.550000 15.9990 0 5629 AD 1 PET O22 OH1 -0.610000 15.9990 0 5630 AD 1 PET CZ CAP -0.030000 12.0110 0 5631 AD 1 PET H22 H 0.440000 1.0080 0 5632 AD 1 PET CD1 CAP -0.115000 12.0110 0 5633 AD 1 PET HD1 HP 0.115000 1.0080 0 5634 AD 1 PET CE1 CAP -0.115000 12.0110 0 5635 AD 1 PET HE1 HP 0.115000 1.0080 0 5636 AD 1 PET CD2 CAP -0.115000 12.0110 0 5637 AD 1 PET HD2 HP 0.115000 1.0080 0 5638 AD 1 PET CE2 CAP -0.115000 12.0110 0 5639 AD 1 PET HE2 HP 0.115000 1.0080 0 5640 AD 1 PET CG CAP 0.100000 12.0110 0 5641 AD 1 PET C1 CL 0.630000 12.0110 0 5642 AD 1 PET O11 OBL -0.520000 15.9990 0 5643 AD 1 PET O12 OSL -0.340000 15.9990 0 5644 AD 1 PET C3 CTL2 -0.050000 12.0110 0 5645 AD 1 PET H31 HAL2 0.090000 1.0080 0 5646 AD 1 PET H32 HAL2 0.090000 1.0080 0 5647 AD 2 PET CD1 CAP -0.115000 12.0110 0 5648 AD 2 PET HD1 HP 0.115000 1.0080 0 5649 AD 2 PET CE1 CAP -0.115000 12.0110 0 5650 AD 2 PET HE1 HP 0.115000 1.0080 0 5651 AD 2 PET CD2 CAP -0.115000 12.0110 0 5652 AD 2 PET HD2 HP 0.115000 1.0080 0 5653 AD 2 PET CE2 CAP -0.115000 12.0110 0 5654 AD 2 PET HE2 HP 0.115000 1.0080 0 5655 AD 2 PET CG CAP 0.100000 12.0110 0 5656 AD 2 PET C1 CL 0.630000 12.0110 0 5657 AD 2 PET O11 OBL -0.520000 15.9990 0 5658 AD 2 PET O12 OSL -0.340000 15.9990 0 5659 AD 2 PET C3 CTL2 -0.050000 12.0110 0 5660 AD 2 PET H31 HAL2 0.090000 1.0080 0 5661 AD 2 PET H32 HAL2 0.090000 1.0080 0 5662 AD 2 PET CZ CAP 0.100000 12.0110 0 5663 AD 2 PET C2 CL 0.630000 12.0110 0 5664 AD 2 PET O21 OBL -0.520000 15.9990 0 5665 AD 2 PET O22 OSL -0.340000 15.9990 0 5666 AD 2 PET C4 CTL2 -0.050000 12.0110 0 5667 AD 2 PET H41 HAL2 0.090000 1.0080 0 5668 AD 2 PET H42 HAL2 0.090000 1.0080 0 5669 AD 3 PET CD1 CAP -0.115000 12.0110 0 5670 AD 3 PET HD1 HP 0.115000 1.0080 0 5671 AD 3 PET CE1 CAP -0.115000 12.0110 0 5672 AD 3 PET HE1 HP 0.115000 1.0080 0 5673 AD 3 PET CD2 CAP -0.115000 12.0110 0 5674 AD 3 PET HD2 HP 0.115000 1.0080 0 5675 AD 3 PET CE2 CAP -0.115000 12.0110 0 5676 AD 3 PET HE2 HP 0.115000 1.0080 0 5677 AD 3 PET CG CAP 0.100000 12.0110 0 5678 AD 3 PET C1 CL 0.630000 12.0110 0 5679 AD 3 PET O11 OBL -0.520000 15.9990 0 5680 AD 3 PET O12 OSL -0.340000 15.9990 0 5681 AD 3 PET C3 CTL2 -0.050000 12.0110 0 5682 AD 3 PET H31 HAL2 0.090000 1.0080 0 5683 AD 3 PET H32 HAL2 0.090000 1.0080 0 5684 AD 3 PET CZ CAP 0.100000 12.0110 0 5685 AD 3 PET C2 CL 0.630000 12.0110 0 5686 AD 3 PET O21 OBL -0.520000 15.9990 0 5687 AD 3 PET O22 OSL -0.340000 15.9990 0 5688 AD 3 PET C4 CTL2 -0.050000 12.0110 0 5689 AD 3 PET H41 HAL2 0.090000 1.0080 0 5690 AD 3 PET H42 HAL2 0.090000 1.0080 0 5691 AD 4 PET CD1 CAP -0.115000 12.0110 0 5692 AD 4 PET HD1 HP 0.115000 1.0080 0 5693 AD 4 PET CE1 CAP -0.115000 12.0110 0 5694 AD 4 PET HE1 HP 0.115000 1.0080 0 5695 AD 4 PET CD2 CAP -0.115000 12.0110 0 5696 AD 4 PET HD2 HP 0.115000 1.0080 0 5697 AD 4 PET CE2 CAP -0.115000 12.0110 0 5698 AD 4 PET HE2 HP 0.115000 1.0080 0 5699 AD 4 PET CG CAP 0.100000 12.0110 0 5700 AD 4 PET C1 CL 0.630000 12.0110 0 5701 AD 4 PET O11 OBL -0.520000 15.9990 0 5702 AD 4 PET O12 OSL -0.340000 15.9990 0 5703 AD 4 PET C3 CTL2 -0.050000 12.0110 0 5704 AD 4 PET H31 HAL2 0.090000 1.0080 0 5705 AD 4 PET H32 HAL2 0.090000 1.0080 0 5706 AD 4 PET CZ CAP 0.100000 12.0110 0 5707 AD 4 PET C2 CL 0.630000 12.0110 0 5708 AD 4 PET O21 OBL -0.520000 15.9990 0 5709 AD 4 PET O22 OSL -0.340000 15.9990 0 5710 AD 4 PET C4 CTL2 -0.050000 12.0110 0 5711 AD 4 PET H41 HAL2 0.090000 1.0080 0 5712 AD 4 PET H42 HAL2 0.090000 1.0080 0 5713 AD 5 PET CD1 CAP -0.115000 12.0110 0 5714 AD 5 PET HD1 HP 0.115000 1.0080 0 5715 AD 5 PET CE1 CAP -0.115000 12.0110 0 5716 AD 5 PET HE1 HP 0.115000 1.0080 0 5717 AD 5 PET CD2 CAP -0.115000 12.0110 0 5718 AD 5 PET HD2 HP 0.115000 1.0080 0 5719 AD 5 PET CE2 CAP -0.115000 12.0110 0 5720 AD 5 PET HE2 HP 0.115000 1.0080 0 5721 AD 5 PET CG CAP 0.100000 12.0110 0 5722 AD 5 PET C1 CL 0.630000 12.0110 0 5723 AD 5 PET O11 OBL -0.520000 15.9990 0 5724 AD 5 PET O12 OSL -0.340000 15.9990 0 5725 AD 5 PET C3 CTL2 -0.050000 12.0110 0 5726 AD 5 PET H31 HAL2 0.090000 1.0080 0 5727 AD 5 PET H32 HAL2 0.090000 1.0080 0 5728 AD 5 PET CZ CAP 0.100000 12.0110 0 5729 AD 5 PET C2 CL 0.630000 12.0110 0 5730 AD 5 PET O21 OBL -0.520000 15.9990 0 5731 AD 5 PET O22 OSL -0.340000 15.9990 0 5732 AD 5 PET C4 CTL2 -0.050000 12.0110 0 5733 AD 5 PET H41 HAL2 0.090000 1.0080 0 5734 AD 5 PET H42 HAL2 0.090000 1.0080 0 5735 AD 6 PET CD1 CAP -0.115000 12.0110 0 5736 AD 6 PET HD1 HP 0.115000 1.0080 0 5737 AD 6 PET CE1 CAP -0.115000 12.0110 0 5738 AD 6 PET HE1 HP 0.115000 1.0080 0 5739 AD 6 PET CD2 CAP -0.115000 12.0110 0 5740 AD 6 PET HD2 HP 0.115000 1.0080 0 5741 AD 6 PET CE2 CAP -0.115000 12.0110 0 5742 AD 6 PET HE2 HP 0.115000 1.0080 0 5743 AD 6 PET CG CAP 0.100000 12.0110 0 5744 AD 6 PET C1 CL 0.630000 12.0110 0 5745 AD 6 PET O11 OBL -0.520000 15.9990 0 5746 AD 6 PET O12 OSL -0.340000 15.9990 0 5747 AD 6 PET C3 CTL2 -0.050000 12.0110 0 5748 AD 6 PET H31 HAL2 0.090000 1.0080 0 5749 AD 6 PET H32 HAL2 0.090000 1.0080 0 5750 AD 6 PET CZ CAP 0.100000 12.0110 0 5751 AD 6 PET C2 CL 0.630000 12.0110 0 5752 AD 6 PET O21 OBL -0.520000 15.9990 0 5753 AD 6 PET O22 OSL -0.340000 15.9990 0 5754 AD 6 PET C4 CTL2 -0.050000 12.0110 0 5755 AD 6 PET H41 HAL2 0.090000 1.0080 0 5756 AD 6 PET H42 HAL2 0.090000 1.0080 0 5757 AD 7 PET CD1 CAP -0.115000 12.0110 0 5758 AD 7 PET HD1 HP 0.115000 1.0080 0 5759 AD 7 PET CE1 CAP -0.115000 12.0110 0 5760 AD 7 PET HE1 HP 0.115000 1.0080 0 5761 AD 7 PET CD2 CAP -0.115000 12.0110 0 5762 AD 7 PET HD2 HP 0.115000 1.0080 0 5763 AD 7 PET CE2 CAP -0.115000 12.0110 0 5764 AD 7 PET HE2 HP 0.115000 1.0080 0 5765 AD 7 PET CG CAP 0.100000 12.0110 0 5766 AD 7 PET C1 CL 0.630000 12.0110 0 5767 AD 7 PET O11 OBL -0.520000 15.9990 0 5768 AD 7 PET O12 OSL -0.340000 15.9990 0 5769 AD 7 PET C3 CTL2 -0.050000 12.0110 0 5770 AD 7 PET H31 HAL2 0.090000 1.0080 0 5771 AD 7 PET H32 HAL2 0.090000 1.0080 0 5772 AD 7 PET CZ CAP 0.100000 12.0110 0 5773 AD 7 PET C2 CL 0.630000 12.0110 0 5774 AD 7 PET O21 OBL -0.520000 15.9990 0 5775 AD 7 PET O22 OSL -0.340000 15.9990 0 5776 AD 7 PET C4 CTL2 -0.050000 12.0110 0 5777 AD 7 PET H41 HAL2 0.090000 1.0080 0 5778 AD 7 PET H42 HAL2 0.090000 1.0080 0 5779 AD 8 PET CD1 CAP -0.115000 12.0110 0 5780 AD 8 PET HD1 HP 0.115000 1.0080 0 5781 AD 8 PET CE1 CAP -0.115000 12.0110 0 5782 AD 8 PET HE1 HP 0.115000 1.0080 0 5783 AD 8 PET CD2 CAP -0.115000 12.0110 0 5784 AD 8 PET HD2 HP 0.115000 1.0080 0 5785 AD 8 PET CE2 CAP -0.115000 12.0110 0 5786 AD 8 PET HE2 HP 0.115000 1.0080 0 5787 AD 8 PET CG CAP 0.100000 12.0110 0 5788 AD 8 PET C1 CL 0.630000 12.0110 0 5789 AD 8 PET O11 OBL -0.520000 15.9990 0 5790 AD 8 PET O12 OSL -0.340000 15.9990 0 5791 AD 8 PET C3 CTL2 -0.050000 12.0110 0 5792 AD 8 PET H31 HAL2 0.090000 1.0080 0 5793 AD 8 PET H32 HAL2 0.090000 1.0080 0 5794 AD 8 PET CZ CAP 0.100000 12.0110 0 5795 AD 8 PET C2 CL 0.630000 12.0110 0 5796 AD 8 PET O21 OBL -0.520000 15.9990 0 5797 AD 8 PET O22 OSL -0.340000 15.9990 0 5798 AD 8 PET C4 CTL2 -0.050000 12.0110 0 5799 AD 8 PET H41 HAL2 0.090000 1.0080 0 5800 AD 8 PET H42 HAL2 0.090000 1.0080 0 5801 AD 9 PET C1 CD 0.750000 12.0110 0 5802 AD 9 PET O11 OB -0.550000 15.9990 0 5803 AD 9 PET O12 OH1 -0.610000 15.9990 0 5804 AD 9 PET CG CAP -0.030000 12.0110 0 5805 AD 9 PET H12 H 0.440000 1.0080 0 5806 AD 9 PET CD1 CAP -0.115000 12.0110 0 5807 AD 9 PET HD1 HP 0.115000 1.0080 0 5808 AD 9 PET CE1 CAP -0.115000 12.0110 0 5809 AD 9 PET HE1 HP 0.115000 1.0080 0 5810 AD 9 PET CD2 CAP -0.115000 12.0110 0 5811 AD 9 PET HD2 HP 0.115000 1.0080 0 5812 AD 9 PET CE2 CAP -0.115000 12.0110 0 5813 AD 9 PET HE2 HP 0.115000 1.0080 0 5814 AD 9 PET CZ CAP 0.100000 12.0110 0 5815 AD 9 PET C2 CL 0.630000 12.0110 0 5816 AD 9 PET O21 OBL -0.520000 15.9990 0 5817 AD 9 PET O22 OSL -0.340000 15.9990 0 5818 AD 9 PET C4 CTL2 -0.050000 12.0110 0 5819 AD 9 PET H41 HAL2 0.090000 1.0080 0 5820 AD 9 PET H42 HAL2 0.090000 1.0080 0 5821 AE 1 PET C2 CD 0.750000 12.0110 0 5822 AE 1 PET O21 OB -0.550000 15.9990 0 5823 AE 1 PET O22 OH1 -0.610000 15.9990 0 5824 AE 1 PET CZ CAP -0.030000 12.0110 0 5825 AE 1 PET H22 H 0.440000 1.0080 0 5826 AE 1 PET CD1 CAP -0.115000 12.0110 0 5827 AE 1 PET HD1 HP 0.115000 1.0080 0 5828 AE 1 PET CE1 CAP -0.115000 12.0110 0 5829 AE 1 PET HE1 HP 0.115000 1.0080 0 5830 AE 1 PET CD2 CAP -0.115000 12.0110 0 5831 AE 1 PET HD2 HP 0.115000 1.0080 0 5832 AE 1 PET CE2 CAP -0.115000 12.0110 0 5833 AE 1 PET HE2 HP 0.115000 1.0080 0 5834 AE 1 PET CG CAP 0.100000 12.0110 0 5835 AE 1 PET C1 CL 0.630000 12.0110 0 5836 AE 1 PET O11 OBL -0.520000 15.9990 0 5837 AE 1 PET O12 OSL -0.340000 15.9990 0 5838 AE 1 PET C3 CTL2 -0.050000 12.0110 0 5839 AE 1 PET H31 HAL2 0.090000 1.0080 0 5840 AE 1 PET H32 HAL2 0.090000 1.0080 0 5841 AE 2 PET CD1 CAP -0.115000 12.0110 0 5842 AE 2 PET HD1 HP 0.115000 1.0080 0 5843 AE 2 PET CE1 CAP -0.115000 12.0110 0 5844 AE 2 PET HE1 HP 0.115000 1.0080 0 5845 AE 2 PET CD2 CAP -0.115000 12.0110 0 5846 AE 2 PET HD2 HP 0.115000 1.0080 0 5847 AE 2 PET CE2 CAP -0.115000 12.0110 0 5848 AE 2 PET HE2 HP 0.115000 1.0080 0 5849 AE 2 PET CG CAP 0.100000 12.0110 0 5850 AE 2 PET C1 CL 0.630000 12.0110 0 5851 AE 2 PET O11 OBL -0.520000 15.9990 0 5852 AE 2 PET O12 OSL -0.340000 15.9990 0 5853 AE 2 PET C3 CTL2 -0.050000 12.0110 0 5854 AE 2 PET H31 HAL2 0.090000 1.0080 0 5855 AE 2 PET H32 HAL2 0.090000 1.0080 0 5856 AE 2 PET CZ CAP 0.100000 12.0110 0 5857 AE 2 PET C2 CL 0.630000 12.0110 0 5858 AE 2 PET O21 OBL -0.520000 15.9990 0 5859 AE 2 PET O22 OSL -0.340000 15.9990 0 5860 AE 2 PET C4 CTL2 -0.050000 12.0110 0 5861 AE 2 PET H41 HAL2 0.090000 1.0080 0 5862 AE 2 PET H42 HAL2 0.090000 1.0080 0 5863 AE 3 PET CD1 CAP -0.115000 12.0110 0 5864 AE 3 PET HD1 HP 0.115000 1.0080 0 5865 AE 3 PET CE1 CAP -0.115000 12.0110 0 5866 AE 3 PET HE1 HP 0.115000 1.0080 0 5867 AE 3 PET CD2 CAP -0.115000 12.0110 0 5868 AE 3 PET HD2 HP 0.115000 1.0080 0 5869 AE 3 PET CE2 CAP -0.115000 12.0110 0 5870 AE 3 PET HE2 HP 0.115000 1.0080 0 5871 AE 3 PET CG CAP 0.100000 12.0110 0 5872 AE 3 PET C1 CL 0.630000 12.0110 0 5873 AE 3 PET O11 OBL -0.520000 15.9990 0 5874 AE 3 PET O12 OSL -0.340000 15.9990 0 5875 AE 3 PET C3 CTL2 -0.050000 12.0110 0 5876 AE 3 PET H31 HAL2 0.090000 1.0080 0 5877 AE 3 PET H32 HAL2 0.090000 1.0080 0 5878 AE 3 PET CZ CAP 0.100000 12.0110 0 5879 AE 3 PET C2 CL 0.630000 12.0110 0 5880 AE 3 PET O21 OBL -0.520000 15.9990 0 5881 AE 3 PET O22 OSL -0.340000 15.9990 0 5882 AE 3 PET C4 CTL2 -0.050000 12.0110 0 5883 AE 3 PET H41 HAL2 0.090000 1.0080 0 5884 AE 3 PET H42 HAL2 0.090000 1.0080 0 5885 AE 4 PET CD1 CAP -0.115000 12.0110 0 5886 AE 4 PET HD1 HP 0.115000 1.0080 0 5887 AE 4 PET CE1 CAP -0.115000 12.0110 0 5888 AE 4 PET HE1 HP 0.115000 1.0080 0 5889 AE 4 PET CD2 CAP -0.115000 12.0110 0 5890 AE 4 PET HD2 HP 0.115000 1.0080 0 5891 AE 4 PET CE2 CAP -0.115000 12.0110 0 5892 AE 4 PET HE2 HP 0.115000 1.0080 0 5893 AE 4 PET CG CAP 0.100000 12.0110 0 5894 AE 4 PET C1 CL 0.630000 12.0110 0 5895 AE 4 PET O11 OBL -0.520000 15.9990 0 5896 AE 4 PET O12 OSL -0.340000 15.9990 0 5897 AE 4 PET C3 CTL2 -0.050000 12.0110 0 5898 AE 4 PET H31 HAL2 0.090000 1.0080 0 5899 AE 4 PET H32 HAL2 0.090000 1.0080 0 5900 AE 4 PET CZ CAP 0.100000 12.0110 0 5901 AE 4 PET C2 CL 0.630000 12.0110 0 5902 AE 4 PET O21 OBL -0.520000 15.9990 0 5903 AE 4 PET O22 OSL -0.340000 15.9990 0 5904 AE 4 PET C4 CTL2 -0.050000 12.0110 0 5905 AE 4 PET H41 HAL2 0.090000 1.0080 0 5906 AE 4 PET H42 HAL2 0.090000 1.0080 0 5907 AE 5 PET CD1 CAP -0.115000 12.0110 0 5908 AE 5 PET HD1 HP 0.115000 1.0080 0 5909 AE 5 PET CE1 CAP -0.115000 12.0110 0 5910 AE 5 PET HE1 HP 0.115000 1.0080 0 5911 AE 5 PET CD2 CAP -0.115000 12.0110 0 5912 AE 5 PET HD2 HP 0.115000 1.0080 0 5913 AE 5 PET CE2 CAP -0.115000 12.0110 0 5914 AE 5 PET HE2 HP 0.115000 1.0080 0 5915 AE 5 PET CG CAP 0.100000 12.0110 0 5916 AE 5 PET C1 CL 0.630000 12.0110 0 5917 AE 5 PET O11 OBL -0.520000 15.9990 0 5918 AE 5 PET O12 OSL -0.340000 15.9990 0 5919 AE 5 PET C3 CTL2 -0.050000 12.0110 0 5920 AE 5 PET H31 HAL2 0.090000 1.0080 0 5921 AE 5 PET H32 HAL2 0.090000 1.0080 0 5922 AE 5 PET CZ CAP 0.100000 12.0110 0 5923 AE 5 PET C2 CL 0.630000 12.0110 0 5924 AE 5 PET O21 OBL -0.520000 15.9990 0 5925 AE 5 PET O22 OSL -0.340000 15.9990 0 5926 AE 5 PET C4 CTL2 -0.050000 12.0110 0 5927 AE 5 PET H41 HAL2 0.090000 1.0080 0 5928 AE 5 PET H42 HAL2 0.090000 1.0080 0 5929 AE 6 PET CD1 CAP -0.115000 12.0110 0 5930 AE 6 PET HD1 HP 0.115000 1.0080 0 5931 AE 6 PET CE1 CAP -0.115000 12.0110 0 5932 AE 6 PET HE1 HP 0.115000 1.0080 0 5933 AE 6 PET CD2 CAP -0.115000 12.0110 0 5934 AE 6 PET HD2 HP 0.115000 1.0080 0 5935 AE 6 PET CE2 CAP -0.115000 12.0110 0 5936 AE 6 PET HE2 HP 0.115000 1.0080 0 5937 AE 6 PET CG CAP 0.100000 12.0110 0 5938 AE 6 PET C1 CL 0.630000 12.0110 0 5939 AE 6 PET O11 OBL -0.520000 15.9990 0 5940 AE 6 PET O12 OSL -0.340000 15.9990 0 5941 AE 6 PET C3 CTL2 -0.050000 12.0110 0 5942 AE 6 PET H31 HAL2 0.090000 1.0080 0 5943 AE 6 PET H32 HAL2 0.090000 1.0080 0 5944 AE 6 PET CZ CAP 0.100000 12.0110 0 5945 AE 6 PET C2 CL 0.630000 12.0110 0 5946 AE 6 PET O21 OBL -0.520000 15.9990 0 5947 AE 6 PET O22 OSL -0.340000 15.9990 0 5948 AE 6 PET C4 CTL2 -0.050000 12.0110 0 5949 AE 6 PET H41 HAL2 0.090000 1.0080 0 5950 AE 6 PET H42 HAL2 0.090000 1.0080 0 5951 AE 7 PET CD1 CAP -0.115000 12.0110 0 5952 AE 7 PET HD1 HP 0.115000 1.0080 0 5953 AE 7 PET CE1 CAP -0.115000 12.0110 0 5954 AE 7 PET HE1 HP 0.115000 1.0080 0 5955 AE 7 PET CD2 CAP -0.115000 12.0110 0 5956 AE 7 PET HD2 HP 0.115000 1.0080 0 5957 AE 7 PET CE2 CAP -0.115000 12.0110 0 5958 AE 7 PET HE2 HP 0.115000 1.0080 0 5959 AE 7 PET CG CAP 0.100000 12.0110 0 5960 AE 7 PET C1 CL 0.630000 12.0110 0 5961 AE 7 PET O11 OBL -0.520000 15.9990 0 5962 AE 7 PET O12 OSL -0.340000 15.9990 0 5963 AE 7 PET C3 CTL2 -0.050000 12.0110 0 5964 AE 7 PET H31 HAL2 0.090000 1.0080 0 5965 AE 7 PET H32 HAL2 0.090000 1.0080 0 5966 AE 7 PET CZ CAP 0.100000 12.0110 0 5967 AE 7 PET C2 CL 0.630000 12.0110 0 5968 AE 7 PET O21 OBL -0.520000 15.9990 0 5969 AE 7 PET O22 OSL -0.340000 15.9990 0 5970 AE 7 PET C4 CTL2 -0.050000 12.0110 0 5971 AE 7 PET H41 HAL2 0.090000 1.0080 0 5972 AE 7 PET H42 HAL2 0.090000 1.0080 0 5973 AE 8 PET CD1 CAP -0.115000 12.0110 0 5974 AE 8 PET HD1 HP 0.115000 1.0080 0 5975 AE 8 PET CE1 CAP -0.115000 12.0110 0 5976 AE 8 PET HE1 HP 0.115000 1.0080 0 5977 AE 8 PET CD2 CAP -0.115000 12.0110 0 5978 AE 8 PET HD2 HP 0.115000 1.0080 0 5979 AE 8 PET CE2 CAP -0.115000 12.0110 0 5980 AE 8 PET HE2 HP 0.115000 1.0080 0 5981 AE 8 PET CG CAP 0.100000 12.0110 0 5982 AE 8 PET C1 CL 0.630000 12.0110 0 5983 AE 8 PET O11 OBL -0.520000 15.9990 0 5984 AE 8 PET O12 OSL -0.340000 15.9990 0 5985 AE 8 PET C3 CTL2 -0.050000 12.0110 0 5986 AE 8 PET H31 HAL2 0.090000 1.0080 0 5987 AE 8 PET H32 HAL2 0.090000 1.0080 0 5988 AE 8 PET CZ CAP 0.100000 12.0110 0 5989 AE 8 PET C2 CL 0.630000 12.0110 0 5990 AE 8 PET O21 OBL -0.520000 15.9990 0 5991 AE 8 PET O22 OSL -0.340000 15.9990 0 5992 AE 8 PET C4 CTL2 -0.050000 12.0110 0 5993 AE 8 PET H41 HAL2 0.090000 1.0080 0 5994 AE 8 PET H42 HAL2 0.090000 1.0080 0 5995 AE 9 PET C1 CD 0.750000 12.0110 0 5996 AE 9 PET O11 OB -0.550000 15.9990 0 5997 AE 9 PET O12 OH1 -0.610000 15.9990 0 5998 AE 9 PET CG CAP -0.030000 12.0110 0 5999 AE 9 PET H12 H 0.440000 1.0080 0 6000 AE 9 PET CD1 CAP -0.115000 12.0110 0 6001 AE 9 PET HD1 HP 0.115000 1.0080 0 6002 AE 9 PET CE1 CAP -0.115000 12.0110 0 6003 AE 9 PET HE1 HP 0.115000 1.0080 0 6004 AE 9 PET CD2 CAP -0.115000 12.0110 0 6005 AE 9 PET HD2 HP 0.115000 1.0080 0 6006 AE 9 PET CE2 CAP -0.115000 12.0110 0 6007 AE 9 PET HE2 HP 0.115000 1.0080 0 6008 AE 9 PET CZ CAP 0.100000 12.0110 0 6009 AE 9 PET C2 CL 0.630000 12.0110 0 6010 AE 9 PET O21 OBL -0.520000 15.9990 0 6011 AE 9 PET O22 OSL -0.340000 15.9990 0 6012 AE 9 PET C4 CTL2 -0.050000 12.0110 0 6013 AE 9 PET H41 HAL2 0.090000 1.0080 0 6014 AE 9 PET H42 HAL2 0.090000 1.0080 0 6015 AF 1 PET C2 CD 0.750000 12.0110 0 6016 AF 1 PET O21 OB -0.550000 15.9990 0 6017 AF 1 PET O22 OH1 -0.610000 15.9990 0 6018 AF 1 PET CZ CAP -0.030000 12.0110 0 6019 AF 1 PET H22 H 0.440000 1.0080 0 6020 AF 1 PET CD1 CAP -0.115000 12.0110 0 6021 AF 1 PET HD1 HP 0.115000 1.0080 0 6022 AF 1 PET CE1 CAP -0.115000 12.0110 0 6023 AF 1 PET HE1 HP 0.115000 1.0080 0 6024 AF 1 PET CD2 CAP -0.115000 12.0110 0 6025 AF 1 PET HD2 HP 0.115000 1.0080 0 6026 AF 1 PET CE2 CAP -0.115000 12.0110 0 6027 AF 1 PET HE2 HP 0.115000 1.0080 0 6028 AF 1 PET CG CAP 0.100000 12.0110 0 6029 AF 1 PET C1 CL 0.630000 12.0110 0 6030 AF 1 PET O11 OBL -0.520000 15.9990 0 6031 AF 1 PET O12 OSL -0.340000 15.9990 0 6032 AF 1 PET C3 CTL2 -0.050000 12.0110 0 6033 AF 1 PET H31 HAL2 0.090000 1.0080 0 6034 AF 1 PET H32 HAL2 0.090000 1.0080 0 6035 AF 2 PET CD1 CAP -0.115000 12.0110 0 6036 AF 2 PET HD1 HP 0.115000 1.0080 0 6037 AF 2 PET CE1 CAP -0.115000 12.0110 0 6038 AF 2 PET HE1 HP 0.115000 1.0080 0 6039 AF 2 PET CD2 CAP -0.115000 12.0110 0 6040 AF 2 PET HD2 HP 0.115000 1.0080 0 6041 AF 2 PET CE2 CAP -0.115000 12.0110 0 6042 AF 2 PET HE2 HP 0.115000 1.0080 0 6043 AF 2 PET CG CAP 0.100000 12.0110 0 6044 AF 2 PET C1 CL 0.630000 12.0110 0 6045 AF 2 PET O11 OBL -0.520000 15.9990 0 6046 AF 2 PET O12 OSL -0.340000 15.9990 0 6047 AF 2 PET C3 CTL2 -0.050000 12.0110 0 6048 AF 2 PET H31 HAL2 0.090000 1.0080 0 6049 AF 2 PET H32 HAL2 0.090000 1.0080 0 6050 AF 2 PET CZ CAP 0.100000 12.0110 0 6051 AF 2 PET C2 CL 0.630000 12.0110 0 6052 AF 2 PET O21 OBL -0.520000 15.9990 0 6053 AF 2 PET O22 OSL -0.340000 15.9990 0 6054 AF 2 PET C4 CTL2 -0.050000 12.0110 0 6055 AF 2 PET H41 HAL2 0.090000 1.0080 0 6056 AF 2 PET H42 HAL2 0.090000 1.0080 0 6057 AF 3 PET CD1 CAP -0.115000 12.0110 0 6058 AF 3 PET HD1 HP 0.115000 1.0080 0 6059 AF 3 PET CE1 CAP -0.115000 12.0110 0 6060 AF 3 PET HE1 HP 0.115000 1.0080 0 6061 AF 3 PET CD2 CAP -0.115000 12.0110 0 6062 AF 3 PET HD2 HP 0.115000 1.0080 0 6063 AF 3 PET CE2 CAP -0.115000 12.0110 0 6064 AF 3 PET HE2 HP 0.115000 1.0080 0 6065 AF 3 PET CG CAP 0.100000 12.0110 0 6066 AF 3 PET C1 CL 0.630000 12.0110 0 6067 AF 3 PET O11 OBL -0.520000 15.9990 0 6068 AF 3 PET O12 OSL -0.340000 15.9990 0 6069 AF 3 PET C3 CTL2 -0.050000 12.0110 0 6070 AF 3 PET H31 HAL2 0.090000 1.0080 0 6071 AF 3 PET H32 HAL2 0.090000 1.0080 0 6072 AF 3 PET CZ CAP 0.100000 12.0110 0 6073 AF 3 PET C2 CL 0.630000 12.0110 0 6074 AF 3 PET O21 OBL -0.520000 15.9990 0 6075 AF 3 PET O22 OSL -0.340000 15.9990 0 6076 AF 3 PET C4 CTL2 -0.050000 12.0110 0 6077 AF 3 PET H41 HAL2 0.090000 1.0080 0 6078 AF 3 PET H42 HAL2 0.090000 1.0080 0 6079 AF 4 PET CD1 CAP -0.115000 12.0110 0 6080 AF 4 PET HD1 HP 0.115000 1.0080 0 6081 AF 4 PET CE1 CAP -0.115000 12.0110 0 6082 AF 4 PET HE1 HP 0.115000 1.0080 0 6083 AF 4 PET CD2 CAP -0.115000 12.0110 0 6084 AF 4 PET HD2 HP 0.115000 1.0080 0 6085 AF 4 PET CE2 CAP -0.115000 12.0110 0 6086 AF 4 PET HE2 HP 0.115000 1.0080 0 6087 AF 4 PET CG CAP 0.100000 12.0110 0 6088 AF 4 PET C1 CL 0.630000 12.0110 0 6089 AF 4 PET O11 OBL -0.520000 15.9990 0 6090 AF 4 PET O12 OSL -0.340000 15.9990 0 6091 AF 4 PET C3 CTL2 -0.050000 12.0110 0 6092 AF 4 PET H31 HAL2 0.090000 1.0080 0 6093 AF 4 PET H32 HAL2 0.090000 1.0080 0 6094 AF 4 PET CZ CAP 0.100000 12.0110 0 6095 AF 4 PET C2 CL 0.630000 12.0110 0 6096 AF 4 PET O21 OBL -0.520000 15.9990 0 6097 AF 4 PET O22 OSL -0.340000 15.9990 0 6098 AF 4 PET C4 CTL2 -0.050000 12.0110 0 6099 AF 4 PET H41 HAL2 0.090000 1.0080 0 6100 AF 4 PET H42 HAL2 0.090000 1.0080 0 6101 AF 5 PET CD1 CAP -0.115000 12.0110 0 6102 AF 5 PET HD1 HP 0.115000 1.0080 0 6103 AF 5 PET CE1 CAP -0.115000 12.0110 0 6104 AF 5 PET HE1 HP 0.115000 1.0080 0 6105 AF 5 PET CD2 CAP -0.115000 12.0110 0 6106 AF 5 PET HD2 HP 0.115000 1.0080 0 6107 AF 5 PET CE2 CAP -0.115000 12.0110 0 6108 AF 5 PET HE2 HP 0.115000 1.0080 0 6109 AF 5 PET CG CAP 0.100000 12.0110 0 6110 AF 5 PET C1 CL 0.630000 12.0110 0 6111 AF 5 PET O11 OBL -0.520000 15.9990 0 6112 AF 5 PET O12 OSL -0.340000 15.9990 0 6113 AF 5 PET C3 CTL2 -0.050000 12.0110 0 6114 AF 5 PET H31 HAL2 0.090000 1.0080 0 6115 AF 5 PET H32 HAL2 0.090000 1.0080 0 6116 AF 5 PET CZ CAP 0.100000 12.0110 0 6117 AF 5 PET C2 CL 0.630000 12.0110 0 6118 AF 5 PET O21 OBL -0.520000 15.9990 0 6119 AF 5 PET O22 OSL -0.340000 15.9990 0 6120 AF 5 PET C4 CTL2 -0.050000 12.0110 0 6121 AF 5 PET H41 HAL2 0.090000 1.0080 0 6122 AF 5 PET H42 HAL2 0.090000 1.0080 0 6123 AF 6 PET CD1 CAP -0.115000 12.0110 0 6124 AF 6 PET HD1 HP 0.115000 1.0080 0 6125 AF 6 PET CE1 CAP -0.115000 12.0110 0 6126 AF 6 PET HE1 HP 0.115000 1.0080 0 6127 AF 6 PET CD2 CAP -0.115000 12.0110 0 6128 AF 6 PET HD2 HP 0.115000 1.0080 0 6129 AF 6 PET CE2 CAP -0.115000 12.0110 0 6130 AF 6 PET HE2 HP 0.115000 1.0080 0 6131 AF 6 PET CG CAP 0.100000 12.0110 0 6132 AF 6 PET C1 CL 0.630000 12.0110 0 6133 AF 6 PET O11 OBL -0.520000 15.9990 0 6134 AF 6 PET O12 OSL -0.340000 15.9990 0 6135 AF 6 PET C3 CTL2 -0.050000 12.0110 0 6136 AF 6 PET H31 HAL2 0.090000 1.0080 0 6137 AF 6 PET H32 HAL2 0.090000 1.0080 0 6138 AF 6 PET CZ CAP 0.100000 12.0110 0 6139 AF 6 PET C2 CL 0.630000 12.0110 0 6140 AF 6 PET O21 OBL -0.520000 15.9990 0 6141 AF 6 PET O22 OSL -0.340000 15.9990 0 6142 AF 6 PET C4 CTL2 -0.050000 12.0110 0 6143 AF 6 PET H41 HAL2 0.090000 1.0080 0 6144 AF 6 PET H42 HAL2 0.090000 1.0080 0 6145 AF 7 PET CD1 CAP -0.115000 12.0110 0 6146 AF 7 PET HD1 HP 0.115000 1.0080 0 6147 AF 7 PET CE1 CAP -0.115000 12.0110 0 6148 AF 7 PET HE1 HP 0.115000 1.0080 0 6149 AF 7 PET CD2 CAP -0.115000 12.0110 0 6150 AF 7 PET HD2 HP 0.115000 1.0080 0 6151 AF 7 PET CE2 CAP -0.115000 12.0110 0 6152 AF 7 PET HE2 HP 0.115000 1.0080 0 6153 AF 7 PET CG CAP 0.100000 12.0110 0 6154 AF 7 PET C1 CL 0.630000 12.0110 0 6155 AF 7 PET O11 OBL -0.520000 15.9990 0 6156 AF 7 PET O12 OSL -0.340000 15.9990 0 6157 AF 7 PET C3 CTL2 -0.050000 12.0110 0 6158 AF 7 PET H31 HAL2 0.090000 1.0080 0 6159 AF 7 PET H32 HAL2 0.090000 1.0080 0 6160 AF 7 PET CZ CAP 0.100000 12.0110 0 6161 AF 7 PET C2 CL 0.630000 12.0110 0 6162 AF 7 PET O21 OBL -0.520000 15.9990 0 6163 AF 7 PET O22 OSL -0.340000 15.9990 0 6164 AF 7 PET C4 CTL2 -0.050000 12.0110 0 6165 AF 7 PET H41 HAL2 0.090000 1.0080 0 6166 AF 7 PET H42 HAL2 0.090000 1.0080 0 6167 AF 8 PET CD1 CAP -0.115000 12.0110 0 6168 AF 8 PET HD1 HP 0.115000 1.0080 0 6169 AF 8 PET CE1 CAP -0.115000 12.0110 0 6170 AF 8 PET HE1 HP 0.115000 1.0080 0 6171 AF 8 PET CD2 CAP -0.115000 12.0110 0 6172 AF 8 PET HD2 HP 0.115000 1.0080 0 6173 AF 8 PET CE2 CAP -0.115000 12.0110 0 6174 AF 8 PET HE2 HP 0.115000 1.0080 0 6175 AF 8 PET CG CAP 0.100000 12.0110 0 6176 AF 8 PET C1 CL 0.630000 12.0110 0 6177 AF 8 PET O11 OBL -0.520000 15.9990 0 6178 AF 8 PET O12 OSL -0.340000 15.9990 0 6179 AF 8 PET C3 CTL2 -0.050000 12.0110 0 6180 AF 8 PET H31 HAL2 0.090000 1.0080 0 6181 AF 8 PET H32 HAL2 0.090000 1.0080 0 6182 AF 8 PET CZ CAP 0.100000 12.0110 0 6183 AF 8 PET C2 CL 0.630000 12.0110 0 6184 AF 8 PET O21 OBL -0.520000 15.9990 0 6185 AF 8 PET O22 OSL -0.340000 15.9990 0 6186 AF 8 PET C4 CTL2 -0.050000 12.0110 0 6187 AF 8 PET H41 HAL2 0.090000 1.0080 0 6188 AF 8 PET H42 HAL2 0.090000 1.0080 0 6189 AF 9 PET C1 CD 0.750000 12.0110 0 6190 AF 9 PET O11 OB -0.550000 15.9990 0 6191 AF 9 PET O12 OH1 -0.610000 15.9990 0 6192 AF 9 PET CG CAP -0.030000 12.0110 0 6193 AF 9 PET H12 H 0.440000 1.0080 0 6194 AF 9 PET CD1 CAP -0.115000 12.0110 0 6195 AF 9 PET HD1 HP 0.115000 1.0080 0 6196 AF 9 PET CE1 CAP -0.115000 12.0110 0 6197 AF 9 PET HE1 HP 0.115000 1.0080 0 6198 AF 9 PET CD2 CAP -0.115000 12.0110 0 6199 AF 9 PET HD2 HP 0.115000 1.0080 0 6200 AF 9 PET CE2 CAP -0.115000 12.0110 0 6201 AF 9 PET HE2 HP 0.115000 1.0080 0 6202 AF 9 PET CZ CAP 0.100000 12.0110 0 6203 AF 9 PET C2 CL 0.630000 12.0110 0 6204 AF 9 PET O21 OBL -0.520000 15.9990 0 6205 AF 9 PET O22 OSL -0.340000 15.9990 0 6206 AF 9 PET C4 CTL2 -0.050000 12.0110 0 6207 AF 9 PET H41 HAL2 0.090000 1.0080 0 6208 AF 9 PET H42 HAL2 0.090000 1.0080 0 6209 AG 1 PET C2 CD 0.750000 12.0110 0 6210 AG 1 PET O21 OB -0.550000 15.9990 0 6211 AG 1 PET O22 OH1 -0.610000 15.9990 0 6212 AG 1 PET CZ CAP -0.030000 12.0110 0 6213 AG 1 PET H22 H 0.440000 1.0080 0 6214 AG 1 PET CD1 CAP -0.115000 12.0110 0 6215 AG 1 PET HD1 HP 0.115000 1.0080 0 6216 AG 1 PET CE1 CAP -0.115000 12.0110 0 6217 AG 1 PET HE1 HP 0.115000 1.0080 0 6218 AG 1 PET CD2 CAP -0.115000 12.0110 0 6219 AG 1 PET HD2 HP 0.115000 1.0080 0 6220 AG 1 PET CE2 CAP -0.115000 12.0110 0 6221 AG 1 PET HE2 HP 0.115000 1.0080 0 6222 AG 1 PET CG CAP 0.100000 12.0110 0 6223 AG 1 PET C1 CL 0.630000 12.0110 0 6224 AG 1 PET O11 OBL -0.520000 15.9990 0 6225 AG 1 PET O12 OSL -0.340000 15.9990 0 6226 AG 1 PET C3 CTL2 -0.050000 12.0110 0 6227 AG 1 PET H31 HAL2 0.090000 1.0080 0 6228 AG 1 PET H32 HAL2 0.090000 1.0080 0 6229 AG 2 PET CD1 CAP -0.115000 12.0110 0 6230 AG 2 PET HD1 HP 0.115000 1.0080 0 6231 AG 2 PET CE1 CAP -0.115000 12.0110 0 6232 AG 2 PET HE1 HP 0.115000 1.0080 0 6233 AG 2 PET CD2 CAP -0.115000 12.0110 0 6234 AG 2 PET HD2 HP 0.115000 1.0080 0 6235 AG 2 PET CE2 CAP -0.115000 12.0110 0 6236 AG 2 PET HE2 HP 0.115000 1.0080 0 6237 AG 2 PET CG CAP 0.100000 12.0110 0 6238 AG 2 PET C1 CL 0.630000 12.0110 0 6239 AG 2 PET O11 OBL -0.520000 15.9990 0 6240 AG 2 PET O12 OSL -0.340000 15.9990 0 6241 AG 2 PET C3 CTL2 -0.050000 12.0110 0 6242 AG 2 PET H31 HAL2 0.090000 1.0080 0 6243 AG 2 PET H32 HAL2 0.090000 1.0080 0 6244 AG 2 PET CZ CAP 0.100000 12.0110 0 6245 AG 2 PET C2 CL 0.630000 12.0110 0 6246 AG 2 PET O21 OBL -0.520000 15.9990 0 6247 AG 2 PET O22 OSL -0.340000 15.9990 0 6248 AG 2 PET C4 CTL2 -0.050000 12.0110 0 6249 AG 2 PET H41 HAL2 0.090000 1.0080 0 6250 AG 2 PET H42 HAL2 0.090000 1.0080 0 6251 AG 3 PET CD1 CAP -0.115000 12.0110 0 6252 AG 3 PET HD1 HP 0.115000 1.0080 0 6253 AG 3 PET CE1 CAP -0.115000 12.0110 0 6254 AG 3 PET HE1 HP 0.115000 1.0080 0 6255 AG 3 PET CD2 CAP -0.115000 12.0110 0 6256 AG 3 PET HD2 HP 0.115000 1.0080 0 6257 AG 3 PET CE2 CAP -0.115000 12.0110 0 6258 AG 3 PET HE2 HP 0.115000 1.0080 0 6259 AG 3 PET CG CAP 0.100000 12.0110 0 6260 AG 3 PET C1 CL 0.630000 12.0110 0 6261 AG 3 PET O11 OBL -0.520000 15.9990 0 6262 AG 3 PET O12 OSL -0.340000 15.9990 0 6263 AG 3 PET C3 CTL2 -0.050000 12.0110 0 6264 AG 3 PET H31 HAL2 0.090000 1.0080 0 6265 AG 3 PET H32 HAL2 0.090000 1.0080 0 6266 AG 3 PET CZ CAP 0.100000 12.0110 0 6267 AG 3 PET C2 CL 0.630000 12.0110 0 6268 AG 3 PET O21 OBL -0.520000 15.9990 0 6269 AG 3 PET O22 OSL -0.340000 15.9990 0 6270 AG 3 PET C4 CTL2 -0.050000 12.0110 0 6271 AG 3 PET H41 HAL2 0.090000 1.0080 0 6272 AG 3 PET H42 HAL2 0.090000 1.0080 0 6273 AG 4 PET CD1 CAP -0.115000 12.0110 0 6274 AG 4 PET HD1 HP 0.115000 1.0080 0 6275 AG 4 PET CE1 CAP -0.115000 12.0110 0 6276 AG 4 PET HE1 HP 0.115000 1.0080 0 6277 AG 4 PET CD2 CAP -0.115000 12.0110 0 6278 AG 4 PET HD2 HP 0.115000 1.0080 0 6279 AG 4 PET CE2 CAP -0.115000 12.0110 0 6280 AG 4 PET HE2 HP 0.115000 1.0080 0 6281 AG 4 PET CG CAP 0.100000 12.0110 0 6282 AG 4 PET C1 CL 0.630000 12.0110 0 6283 AG 4 PET O11 OBL -0.520000 15.9990 0 6284 AG 4 PET O12 OSL -0.340000 15.9990 0 6285 AG 4 PET C3 CTL2 -0.050000 12.0110 0 6286 AG 4 PET H31 HAL2 0.090000 1.0080 0 6287 AG 4 PET H32 HAL2 0.090000 1.0080 0 6288 AG 4 PET CZ CAP 0.100000 12.0110 0 6289 AG 4 PET C2 CL 0.630000 12.0110 0 6290 AG 4 PET O21 OBL -0.520000 15.9990 0 6291 AG 4 PET O22 OSL -0.340000 15.9990 0 6292 AG 4 PET C4 CTL2 -0.050000 12.0110 0 6293 AG 4 PET H41 HAL2 0.090000 1.0080 0 6294 AG 4 PET H42 HAL2 0.090000 1.0080 0 6295 AG 5 PET CD1 CAP -0.115000 12.0110 0 6296 AG 5 PET HD1 HP 0.115000 1.0080 0 6297 AG 5 PET CE1 CAP -0.115000 12.0110 0 6298 AG 5 PET HE1 HP 0.115000 1.0080 0 6299 AG 5 PET CD2 CAP -0.115000 12.0110 0 6300 AG 5 PET HD2 HP 0.115000 1.0080 0 6301 AG 5 PET CE2 CAP -0.115000 12.0110 0 6302 AG 5 PET HE2 HP 0.115000 1.0080 0 6303 AG 5 PET CG CAP 0.100000 12.0110 0 6304 AG 5 PET C1 CL 0.630000 12.0110 0 6305 AG 5 PET O11 OBL -0.520000 15.9990 0 6306 AG 5 PET O12 OSL -0.340000 15.9990 0 6307 AG 5 PET C3 CTL2 -0.050000 12.0110 0 6308 AG 5 PET H31 HAL2 0.090000 1.0080 0 6309 AG 5 PET H32 HAL2 0.090000 1.0080 0 6310 AG 5 PET CZ CAP 0.100000 12.0110 0 6311 AG 5 PET C2 CL 0.630000 12.0110 0 6312 AG 5 PET O21 OBL -0.520000 15.9990 0 6313 AG 5 PET O22 OSL -0.340000 15.9990 0 6314 AG 5 PET C4 CTL2 -0.050000 12.0110 0 6315 AG 5 PET H41 HAL2 0.090000 1.0080 0 6316 AG 5 PET H42 HAL2 0.090000 1.0080 0 6317 AG 6 PET CD1 CAP -0.115000 12.0110 0 6318 AG 6 PET HD1 HP 0.115000 1.0080 0 6319 AG 6 PET CE1 CAP -0.115000 12.0110 0 6320 AG 6 PET HE1 HP 0.115000 1.0080 0 6321 AG 6 PET CD2 CAP -0.115000 12.0110 0 6322 AG 6 PET HD2 HP 0.115000 1.0080 0 6323 AG 6 PET CE2 CAP -0.115000 12.0110 0 6324 AG 6 PET HE2 HP 0.115000 1.0080 0 6325 AG 6 PET CG CAP 0.100000 12.0110 0 6326 AG 6 PET C1 CL 0.630000 12.0110 0 6327 AG 6 PET O11 OBL -0.520000 15.9990 0 6328 AG 6 PET O12 OSL -0.340000 15.9990 0 6329 AG 6 PET C3 CTL2 -0.050000 12.0110 0 6330 AG 6 PET H31 HAL2 0.090000 1.0080 0 6331 AG 6 PET H32 HAL2 0.090000 1.0080 0 6332 AG 6 PET CZ CAP 0.100000 12.0110 0 6333 AG 6 PET C2 CL 0.630000 12.0110 0 6334 AG 6 PET O21 OBL -0.520000 15.9990 0 6335 AG 6 PET O22 OSL -0.340000 15.9990 0 6336 AG 6 PET C4 CTL2 -0.050000 12.0110 0 6337 AG 6 PET H41 HAL2 0.090000 1.0080 0 6338 AG 6 PET H42 HAL2 0.090000 1.0080 0 6339 AG 7 PET CD1 CAP -0.115000 12.0110 0 6340 AG 7 PET HD1 HP 0.115000 1.0080 0 6341 AG 7 PET CE1 CAP -0.115000 12.0110 0 6342 AG 7 PET HE1 HP 0.115000 1.0080 0 6343 AG 7 PET CD2 CAP -0.115000 12.0110 0 6344 AG 7 PET HD2 HP 0.115000 1.0080 0 6345 AG 7 PET CE2 CAP -0.115000 12.0110 0 6346 AG 7 PET HE2 HP 0.115000 1.0080 0 6347 AG 7 PET CG CAP 0.100000 12.0110 0 6348 AG 7 PET C1 CL 0.630000 12.0110 0 6349 AG 7 PET O11 OBL -0.520000 15.9990 0 6350 AG 7 PET O12 OSL -0.340000 15.9990 0 6351 AG 7 PET C3 CTL2 -0.050000 12.0110 0 6352 AG 7 PET H31 HAL2 0.090000 1.0080 0 6353 AG 7 PET H32 HAL2 0.090000 1.0080 0 6354 AG 7 PET CZ CAP 0.100000 12.0110 0 6355 AG 7 PET C2 CL 0.630000 12.0110 0 6356 AG 7 PET O21 OBL -0.520000 15.9990 0 6357 AG 7 PET O22 OSL -0.340000 15.9990 0 6358 AG 7 PET C4 CTL2 -0.050000 12.0110 0 6359 AG 7 PET H41 HAL2 0.090000 1.0080 0 6360 AG 7 PET H42 HAL2 0.090000 1.0080 0 6361 AG 8 PET CD1 CAP -0.115000 12.0110 0 6362 AG 8 PET HD1 HP 0.115000 1.0080 0 6363 AG 8 PET CE1 CAP -0.115000 12.0110 0 6364 AG 8 PET HE1 HP 0.115000 1.0080 0 6365 AG 8 PET CD2 CAP -0.115000 12.0110 0 6366 AG 8 PET HD2 HP 0.115000 1.0080 0 6367 AG 8 PET CE2 CAP -0.115000 12.0110 0 6368 AG 8 PET HE2 HP 0.115000 1.0080 0 6369 AG 8 PET CG CAP 0.100000 12.0110 0 6370 AG 8 PET C1 CL 0.630000 12.0110 0 6371 AG 8 PET O11 OBL -0.520000 15.9990 0 6372 AG 8 PET O12 OSL -0.340000 15.9990 0 6373 AG 8 PET C3 CTL2 -0.050000 12.0110 0 6374 AG 8 PET H31 HAL2 0.090000 1.0080 0 6375 AG 8 PET H32 HAL2 0.090000 1.0080 0 6376 AG 8 PET CZ CAP 0.100000 12.0110 0 6377 AG 8 PET C2 CL 0.630000 12.0110 0 6378 AG 8 PET O21 OBL -0.520000 15.9990 0 6379 AG 8 PET O22 OSL -0.340000 15.9990 0 6380 AG 8 PET C4 CTL2 -0.050000 12.0110 0 6381 AG 8 PET H41 HAL2 0.090000 1.0080 0 6382 AG 8 PET H42 HAL2 0.090000 1.0080 0 6383 AG 9 PET C1 CD 0.750000 12.0110 0 6384 AG 9 PET O11 OB -0.550000 15.9990 0 6385 AG 9 PET O12 OH1 -0.610000 15.9990 0 6386 AG 9 PET CG CAP -0.030000 12.0110 0 6387 AG 9 PET H12 H 0.440000 1.0080 0 6388 AG 9 PET CD1 CAP -0.115000 12.0110 0 6389 AG 9 PET HD1 HP 0.115000 1.0080 0 6390 AG 9 PET CE1 CAP -0.115000 12.0110 0 6391 AG 9 PET HE1 HP 0.115000 1.0080 0 6392 AG 9 PET CD2 CAP -0.115000 12.0110 0 6393 AG 9 PET HD2 HP 0.115000 1.0080 0 6394 AG 9 PET CE2 CAP -0.115000 12.0110 0 6395 AG 9 PET HE2 HP 0.115000 1.0080 0 6396 AG 9 PET CZ CAP 0.100000 12.0110 0 6397 AG 9 PET C2 CL 0.630000 12.0110 0 6398 AG 9 PET O21 OBL -0.520000 15.9990 0 6399 AG 9 PET O22 OSL -0.340000 15.9990 0 6400 AG 9 PET C4 CTL2 -0.050000 12.0110 0 6401 AG 9 PET H41 HAL2 0.090000 1.0080 0 6402 AG 9 PET H42 HAL2 0.090000 1.0080 0 6403 AH 1 PET C2 CD 0.750000 12.0110 0 6404 AH 1 PET O21 OB -0.550000 15.9990 0 6405 AH 1 PET O22 OH1 -0.610000 15.9990 0 6406 AH 1 PET CZ CAP -0.030000 12.0110 0 6407 AH 1 PET H22 H 0.440000 1.0080 0 6408 AH 1 PET CD1 CAP -0.115000 12.0110 0 6409 AH 1 PET HD1 HP 0.115000 1.0080 0 6410 AH 1 PET CE1 CAP -0.115000 12.0110 0 6411 AH 1 PET HE1 HP 0.115000 1.0080 0 6412 AH 1 PET CD2 CAP -0.115000 12.0110 0 6413 AH 1 PET HD2 HP 0.115000 1.0080 0 6414 AH 1 PET CE2 CAP -0.115000 12.0110 0 6415 AH 1 PET HE2 HP 0.115000 1.0080 0 6416 AH 1 PET CG CAP 0.100000 12.0110 0 6417 AH 1 PET C1 CL 0.630000 12.0110 0 6418 AH 1 PET O11 OBL -0.520000 15.9990 0 6419 AH 1 PET O12 OSL -0.340000 15.9990 0 6420 AH 1 PET C3 CTL2 -0.050000 12.0110 0 6421 AH 1 PET H31 HAL2 0.090000 1.0080 0 6422 AH 1 PET H32 HAL2 0.090000 1.0080 0 6423 AH 2 PET CD1 CAP -0.115000 12.0110 0 6424 AH 2 PET HD1 HP 0.115000 1.0080 0 6425 AH 2 PET CE1 CAP -0.115000 12.0110 0 6426 AH 2 PET HE1 HP 0.115000 1.0080 0 6427 AH 2 PET CD2 CAP -0.115000 12.0110 0 6428 AH 2 PET HD2 HP 0.115000 1.0080 0 6429 AH 2 PET CE2 CAP -0.115000 12.0110 0 6430 AH 2 PET HE2 HP 0.115000 1.0080 0 6431 AH 2 PET CG CAP 0.100000 12.0110 0 6432 AH 2 PET C1 CL 0.630000 12.0110 0 6433 AH 2 PET O11 OBL -0.520000 15.9990 0 6434 AH 2 PET O12 OSL -0.340000 15.9990 0 6435 AH 2 PET C3 CTL2 -0.050000 12.0110 0 6436 AH 2 PET H31 HAL2 0.090000 1.0080 0 6437 AH 2 PET H32 HAL2 0.090000 1.0080 0 6438 AH 2 PET CZ CAP 0.100000 12.0110 0 6439 AH 2 PET C2 CL 0.630000 12.0110 0 6440 AH 2 PET O21 OBL -0.520000 15.9990 0 6441 AH 2 PET O22 OSL -0.340000 15.9990 0 6442 AH 2 PET C4 CTL2 -0.050000 12.0110 0 6443 AH 2 PET H41 HAL2 0.090000 1.0080 0 6444 AH 2 PET H42 HAL2 0.090000 1.0080 0 6445 AH 3 PET CD1 CAP -0.115000 12.0110 0 6446 AH 3 PET HD1 HP 0.115000 1.0080 0 6447 AH 3 PET CE1 CAP -0.115000 12.0110 0 6448 AH 3 PET HE1 HP 0.115000 1.0080 0 6449 AH 3 PET CD2 CAP -0.115000 12.0110 0 6450 AH 3 PET HD2 HP 0.115000 1.0080 0 6451 AH 3 PET CE2 CAP -0.115000 12.0110 0 6452 AH 3 PET HE2 HP 0.115000 1.0080 0 6453 AH 3 PET CG CAP 0.100000 12.0110 0 6454 AH 3 PET C1 CL 0.630000 12.0110 0 6455 AH 3 PET O11 OBL -0.520000 15.9990 0 6456 AH 3 PET O12 OSL -0.340000 15.9990 0 6457 AH 3 PET C3 CTL2 -0.050000 12.0110 0 6458 AH 3 PET H31 HAL2 0.090000 1.0080 0 6459 AH 3 PET H32 HAL2 0.090000 1.0080 0 6460 AH 3 PET CZ CAP 0.100000 12.0110 0 6461 AH 3 PET C2 CL 0.630000 12.0110 0 6462 AH 3 PET O21 OBL -0.520000 15.9990 0 6463 AH 3 PET O22 OSL -0.340000 15.9990 0 6464 AH 3 PET C4 CTL2 -0.050000 12.0110 0 6465 AH 3 PET H41 HAL2 0.090000 1.0080 0 6466 AH 3 PET H42 HAL2 0.090000 1.0080 0 6467 AH 4 PET CD1 CAP -0.115000 12.0110 0 6468 AH 4 PET HD1 HP 0.115000 1.0080 0 6469 AH 4 PET CE1 CAP -0.115000 12.0110 0 6470 AH 4 PET HE1 HP 0.115000 1.0080 0 6471 AH 4 PET CD2 CAP -0.115000 12.0110 0 6472 AH 4 PET HD2 HP 0.115000 1.0080 0 6473 AH 4 PET CE2 CAP -0.115000 12.0110 0 6474 AH 4 PET HE2 HP 0.115000 1.0080 0 6475 AH 4 PET CG CAP 0.100000 12.0110 0 6476 AH 4 PET C1 CL 0.630000 12.0110 0 6477 AH 4 PET O11 OBL -0.520000 15.9990 0 6478 AH 4 PET O12 OSL -0.340000 15.9990 0 6479 AH 4 PET C3 CTL2 -0.050000 12.0110 0 6480 AH 4 PET H31 HAL2 0.090000 1.0080 0 6481 AH 4 PET H32 HAL2 0.090000 1.0080 0 6482 AH 4 PET CZ CAP 0.100000 12.0110 0 6483 AH 4 PET C2 CL 0.630000 12.0110 0 6484 AH 4 PET O21 OBL -0.520000 15.9990 0 6485 AH 4 PET O22 OSL -0.340000 15.9990 0 6486 AH 4 PET C4 CTL2 -0.050000 12.0110 0 6487 AH 4 PET H41 HAL2 0.090000 1.0080 0 6488 AH 4 PET H42 HAL2 0.090000 1.0080 0 6489 AH 5 PET CD1 CAP -0.115000 12.0110 0 6490 AH 5 PET HD1 HP 0.115000 1.0080 0 6491 AH 5 PET CE1 CAP -0.115000 12.0110 0 6492 AH 5 PET HE1 HP 0.115000 1.0080 0 6493 AH 5 PET CD2 CAP -0.115000 12.0110 0 6494 AH 5 PET HD2 HP 0.115000 1.0080 0 6495 AH 5 PET CE2 CAP -0.115000 12.0110 0 6496 AH 5 PET HE2 HP 0.115000 1.0080 0 6497 AH 5 PET CG CAP 0.100000 12.0110 0 6498 AH 5 PET C1 CL 0.630000 12.0110 0 6499 AH 5 PET O11 OBL -0.520000 15.9990 0 6500 AH 5 PET O12 OSL -0.340000 15.9990 0 6501 AH 5 PET C3 CTL2 -0.050000 12.0110 0 6502 AH 5 PET H31 HAL2 0.090000 1.0080 0 6503 AH 5 PET H32 HAL2 0.090000 1.0080 0 6504 AH 5 PET CZ CAP 0.100000 12.0110 0 6505 AH 5 PET C2 CL 0.630000 12.0110 0 6506 AH 5 PET O21 OBL -0.520000 15.9990 0 6507 AH 5 PET O22 OSL -0.340000 15.9990 0 6508 AH 5 PET C4 CTL2 -0.050000 12.0110 0 6509 AH 5 PET H41 HAL2 0.090000 1.0080 0 6510 AH 5 PET H42 HAL2 0.090000 1.0080 0 6511 AH 6 PET CD1 CAP -0.115000 12.0110 0 6512 AH 6 PET HD1 HP 0.115000 1.0080 0 6513 AH 6 PET CE1 CAP -0.115000 12.0110 0 6514 AH 6 PET HE1 HP 0.115000 1.0080 0 6515 AH 6 PET CD2 CAP -0.115000 12.0110 0 6516 AH 6 PET HD2 HP 0.115000 1.0080 0 6517 AH 6 PET CE2 CAP -0.115000 12.0110 0 6518 AH 6 PET HE2 HP 0.115000 1.0080 0 6519 AH 6 PET CG CAP 0.100000 12.0110 0 6520 AH 6 PET C1 CL 0.630000 12.0110 0 6521 AH 6 PET O11 OBL -0.520000 15.9990 0 6522 AH 6 PET O12 OSL -0.340000 15.9990 0 6523 AH 6 PET C3 CTL2 -0.050000 12.0110 0 6524 AH 6 PET H31 HAL2 0.090000 1.0080 0 6525 AH 6 PET H32 HAL2 0.090000 1.0080 0 6526 AH 6 PET CZ CAP 0.100000 12.0110 0 6527 AH 6 PET C2 CL 0.630000 12.0110 0 6528 AH 6 PET O21 OBL -0.520000 15.9990 0 6529 AH 6 PET O22 OSL -0.340000 15.9990 0 6530 AH 6 PET C4 CTL2 -0.050000 12.0110 0 6531 AH 6 PET H41 HAL2 0.090000 1.0080 0 6532 AH 6 PET H42 HAL2 0.090000 1.0080 0 6533 AH 7 PET CD1 CAP -0.115000 12.0110 0 6534 AH 7 PET HD1 HP 0.115000 1.0080 0 6535 AH 7 PET CE1 CAP -0.115000 12.0110 0 6536 AH 7 PET HE1 HP 0.115000 1.0080 0 6537 AH 7 PET CD2 CAP -0.115000 12.0110 0 6538 AH 7 PET HD2 HP 0.115000 1.0080 0 6539 AH 7 PET CE2 CAP -0.115000 12.0110 0 6540 AH 7 PET HE2 HP 0.115000 1.0080 0 6541 AH 7 PET CG CAP 0.100000 12.0110 0 6542 AH 7 PET C1 CL 0.630000 12.0110 0 6543 AH 7 PET O11 OBL -0.520000 15.9990 0 6544 AH 7 PET O12 OSL -0.340000 15.9990 0 6545 AH 7 PET C3 CTL2 -0.050000 12.0110 0 6546 AH 7 PET H31 HAL2 0.090000 1.0080 0 6547 AH 7 PET H32 HAL2 0.090000 1.0080 0 6548 AH 7 PET CZ CAP 0.100000 12.0110 0 6549 AH 7 PET C2 CL 0.630000 12.0110 0 6550 AH 7 PET O21 OBL -0.520000 15.9990 0 6551 AH 7 PET O22 OSL -0.340000 15.9990 0 6552 AH 7 PET C4 CTL2 -0.050000 12.0110 0 6553 AH 7 PET H41 HAL2 0.090000 1.0080 0 6554 AH 7 PET H42 HAL2 0.090000 1.0080 0 6555 AH 8 PET CD1 CAP -0.115000 12.0110 0 6556 AH 8 PET HD1 HP 0.115000 1.0080 0 6557 AH 8 PET CE1 CAP -0.115000 12.0110 0 6558 AH 8 PET HE1 HP 0.115000 1.0080 0 6559 AH 8 PET CD2 CAP -0.115000 12.0110 0 6560 AH 8 PET HD2 HP 0.115000 1.0080 0 6561 AH 8 PET CE2 CAP -0.115000 12.0110 0 6562 AH 8 PET HE2 HP 0.115000 1.0080 0 6563 AH 8 PET CG CAP 0.100000 12.0110 0 6564 AH 8 PET C1 CL 0.630000 12.0110 0 6565 AH 8 PET O11 OBL -0.520000 15.9990 0 6566 AH 8 PET O12 OSL -0.340000 15.9990 0 6567 AH 8 PET C3 CTL2 -0.050000 12.0110 0 6568 AH 8 PET H31 HAL2 0.090000 1.0080 0 6569 AH 8 PET H32 HAL2 0.090000 1.0080 0 6570 AH 8 PET CZ CAP 0.100000 12.0110 0 6571 AH 8 PET C2 CL 0.630000 12.0110 0 6572 AH 8 PET O21 OBL -0.520000 15.9990 0 6573 AH 8 PET O22 OSL -0.340000 15.9990 0 6574 AH 8 PET C4 CTL2 -0.050000 12.0110 0 6575 AH 8 PET H41 HAL2 0.090000 1.0080 0 6576 AH 8 PET H42 HAL2 0.090000 1.0080 0 6577 AH 9 PET C1 CD 0.750000 12.0110 0 6578 AH 9 PET O11 OB -0.550000 15.9990 0 6579 AH 9 PET O12 OH1 -0.610000 15.9990 0 6580 AH 9 PET CG CAP -0.030000 12.0110 0 6581 AH 9 PET H12 H 0.440000 1.0080 0 6582 AH 9 PET CD1 CAP -0.115000 12.0110 0 6583 AH 9 PET HD1 HP 0.115000 1.0080 0 6584 AH 9 PET CE1 CAP -0.115000 12.0110 0 6585 AH 9 PET HE1 HP 0.115000 1.0080 0 6586 AH 9 PET CD2 CAP -0.115000 12.0110 0 6587 AH 9 PET HD2 HP 0.115000 1.0080 0 6588 AH 9 PET CE2 CAP -0.115000 12.0110 0 6589 AH 9 PET HE2 HP 0.115000 1.0080 0 6590 AH 9 PET CZ CAP 0.100000 12.0110 0 6591 AH 9 PET C2 CL 0.630000 12.0110 0 6592 AH 9 PET O21 OBL -0.520000 15.9990 0 6593 AH 9 PET O22 OSL -0.340000 15.9990 0 6594 AH 9 PET C4 CTL2 -0.050000 12.0110 0 6595 AH 9 PET H41 HAL2 0.090000 1.0080 0 6596 AH 9 PET H42 HAL2 0.090000 1.0080 0 6597 AI 1 PET C2 CD 0.750000 12.0110 0 6598 AI 1 PET O21 OB -0.550000 15.9990 0 6599 AI 1 PET O22 OH1 -0.610000 15.9990 0 6600 AI 1 PET CZ CAP -0.030000 12.0110 0 6601 AI 1 PET H22 H 0.440000 1.0080 0 6602 AI 1 PET CD1 CAP -0.115000 12.0110 0 6603 AI 1 PET HD1 HP 0.115000 1.0080 0 6604 AI 1 PET CE1 CAP -0.115000 12.0110 0 6605 AI 1 PET HE1 HP 0.115000 1.0080 0 6606 AI 1 PET CD2 CAP -0.115000 12.0110 0 6607 AI 1 PET HD2 HP 0.115000 1.0080 0 6608 AI 1 PET CE2 CAP -0.115000 12.0110 0 6609 AI 1 PET HE2 HP 0.115000 1.0080 0 6610 AI 1 PET CG CAP 0.100000 12.0110 0 6611 AI 1 PET C1 CL 0.630000 12.0110 0 6612 AI 1 PET O11 OBL -0.520000 15.9990 0 6613 AI 1 PET O12 OSL -0.340000 15.9990 0 6614 AI 1 PET C3 CTL2 -0.050000 12.0110 0 6615 AI 1 PET H31 HAL2 0.090000 1.0080 0 6616 AI 1 PET H32 HAL2 0.090000 1.0080 0 6617 AI 2 PET CD1 CAP -0.115000 12.0110 0 6618 AI 2 PET HD1 HP 0.115000 1.0080 0 6619 AI 2 PET CE1 CAP -0.115000 12.0110 0 6620 AI 2 PET HE1 HP 0.115000 1.0080 0 6621 AI 2 PET CD2 CAP -0.115000 12.0110 0 6622 AI 2 PET HD2 HP 0.115000 1.0080 0 6623 AI 2 PET CE2 CAP -0.115000 12.0110 0 6624 AI 2 PET HE2 HP 0.115000 1.0080 0 6625 AI 2 PET CG CAP 0.100000 12.0110 0 6626 AI 2 PET C1 CL 0.630000 12.0110 0 6627 AI 2 PET O11 OBL -0.520000 15.9990 0 6628 AI 2 PET O12 OSL -0.340000 15.9990 0 6629 AI 2 PET C3 CTL2 -0.050000 12.0110 0 6630 AI 2 PET H31 HAL2 0.090000 1.0080 0 6631 AI 2 PET H32 HAL2 0.090000 1.0080 0 6632 AI 2 PET CZ CAP 0.100000 12.0110 0 6633 AI 2 PET C2 CL 0.630000 12.0110 0 6634 AI 2 PET O21 OBL -0.520000 15.9990 0 6635 AI 2 PET O22 OSL -0.340000 15.9990 0 6636 AI 2 PET C4 CTL2 -0.050000 12.0110 0 6637 AI 2 PET H41 HAL2 0.090000 1.0080 0 6638 AI 2 PET H42 HAL2 0.090000 1.0080 0 6639 AI 3 PET CD1 CAP -0.115000 12.0110 0 6640 AI 3 PET HD1 HP 0.115000 1.0080 0 6641 AI 3 PET CE1 CAP -0.115000 12.0110 0 6642 AI 3 PET HE1 HP 0.115000 1.0080 0 6643 AI 3 PET CD2 CAP -0.115000 12.0110 0 6644 AI 3 PET HD2 HP 0.115000 1.0080 0 6645 AI 3 PET CE2 CAP -0.115000 12.0110 0 6646 AI 3 PET HE2 HP 0.115000 1.0080 0 6647 AI 3 PET CG CAP 0.100000 12.0110 0 6648 AI 3 PET C1 CL 0.630000 12.0110 0 6649 AI 3 PET O11 OBL -0.520000 15.9990 0 6650 AI 3 PET O12 OSL -0.340000 15.9990 0 6651 AI 3 PET C3 CTL2 -0.050000 12.0110 0 6652 AI 3 PET H31 HAL2 0.090000 1.0080 0 6653 AI 3 PET H32 HAL2 0.090000 1.0080 0 6654 AI 3 PET CZ CAP 0.100000 12.0110 0 6655 AI 3 PET C2 CL 0.630000 12.0110 0 6656 AI 3 PET O21 OBL -0.520000 15.9990 0 6657 AI 3 PET O22 OSL -0.340000 15.9990 0 6658 AI 3 PET C4 CTL2 -0.050000 12.0110 0 6659 AI 3 PET H41 HAL2 0.090000 1.0080 0 6660 AI 3 PET H42 HAL2 0.090000 1.0080 0 6661 AI 4 PET CD1 CAP -0.115000 12.0110 0 6662 AI 4 PET HD1 HP 0.115000 1.0080 0 6663 AI 4 PET CE1 CAP -0.115000 12.0110 0 6664 AI 4 PET HE1 HP 0.115000 1.0080 0 6665 AI 4 PET CD2 CAP -0.115000 12.0110 0 6666 AI 4 PET HD2 HP 0.115000 1.0080 0 6667 AI 4 PET CE2 CAP -0.115000 12.0110 0 6668 AI 4 PET HE2 HP 0.115000 1.0080 0 6669 AI 4 PET CG CAP 0.100000 12.0110 0 6670 AI 4 PET C1 CL 0.630000 12.0110 0 6671 AI 4 PET O11 OBL -0.520000 15.9990 0 6672 AI 4 PET O12 OSL -0.340000 15.9990 0 6673 AI 4 PET C3 CTL2 -0.050000 12.0110 0 6674 AI 4 PET H31 HAL2 0.090000 1.0080 0 6675 AI 4 PET H32 HAL2 0.090000 1.0080 0 6676 AI 4 PET CZ CAP 0.100000 12.0110 0 6677 AI 4 PET C2 CL 0.630000 12.0110 0 6678 AI 4 PET O21 OBL -0.520000 15.9990 0 6679 AI 4 PET O22 OSL -0.340000 15.9990 0 6680 AI 4 PET C4 CTL2 -0.050000 12.0110 0 6681 AI 4 PET H41 HAL2 0.090000 1.0080 0 6682 AI 4 PET H42 HAL2 0.090000 1.0080 0 6683 AI 5 PET CD1 CAP -0.115000 12.0110 0 6684 AI 5 PET HD1 HP 0.115000 1.0080 0 6685 AI 5 PET CE1 CAP -0.115000 12.0110 0 6686 AI 5 PET HE1 HP 0.115000 1.0080 0 6687 AI 5 PET CD2 CAP -0.115000 12.0110 0 6688 AI 5 PET HD2 HP 0.115000 1.0080 0 6689 AI 5 PET CE2 CAP -0.115000 12.0110 0 6690 AI 5 PET HE2 HP 0.115000 1.0080 0 6691 AI 5 PET CG CAP 0.100000 12.0110 0 6692 AI 5 PET C1 CL 0.630000 12.0110 0 6693 AI 5 PET O11 OBL -0.520000 15.9990 0 6694 AI 5 PET O12 OSL -0.340000 15.9990 0 6695 AI 5 PET C3 CTL2 -0.050000 12.0110 0 6696 AI 5 PET H31 HAL2 0.090000 1.0080 0 6697 AI 5 PET H32 HAL2 0.090000 1.0080 0 6698 AI 5 PET CZ CAP 0.100000 12.0110 0 6699 AI 5 PET C2 CL 0.630000 12.0110 0 6700 AI 5 PET O21 OBL -0.520000 15.9990 0 6701 AI 5 PET O22 OSL -0.340000 15.9990 0 6702 AI 5 PET C4 CTL2 -0.050000 12.0110 0 6703 AI 5 PET H41 HAL2 0.090000 1.0080 0 6704 AI 5 PET H42 HAL2 0.090000 1.0080 0 6705 AI 6 PET CD1 CAP -0.115000 12.0110 0 6706 AI 6 PET HD1 HP 0.115000 1.0080 0 6707 AI 6 PET CE1 CAP -0.115000 12.0110 0 6708 AI 6 PET HE1 HP 0.115000 1.0080 0 6709 AI 6 PET CD2 CAP -0.115000 12.0110 0 6710 AI 6 PET HD2 HP 0.115000 1.0080 0 6711 AI 6 PET CE2 CAP -0.115000 12.0110 0 6712 AI 6 PET HE2 HP 0.115000 1.0080 0 6713 AI 6 PET CG CAP 0.100000 12.0110 0 6714 AI 6 PET C1 CL 0.630000 12.0110 0 6715 AI 6 PET O11 OBL -0.520000 15.9990 0 6716 AI 6 PET O12 OSL -0.340000 15.9990 0 6717 AI 6 PET C3 CTL2 -0.050000 12.0110 0 6718 AI 6 PET H31 HAL2 0.090000 1.0080 0 6719 AI 6 PET H32 HAL2 0.090000 1.0080 0 6720 AI 6 PET CZ CAP 0.100000 12.0110 0 6721 AI 6 PET C2 CL 0.630000 12.0110 0 6722 AI 6 PET O21 OBL -0.520000 15.9990 0 6723 AI 6 PET O22 OSL -0.340000 15.9990 0 6724 AI 6 PET C4 CTL2 -0.050000 12.0110 0 6725 AI 6 PET H41 HAL2 0.090000 1.0080 0 6726 AI 6 PET H42 HAL2 0.090000 1.0080 0 6727 AI 7 PET CD1 CAP -0.115000 12.0110 0 6728 AI 7 PET HD1 HP 0.115000 1.0080 0 6729 AI 7 PET CE1 CAP -0.115000 12.0110 0 6730 AI 7 PET HE1 HP 0.115000 1.0080 0 6731 AI 7 PET CD2 CAP -0.115000 12.0110 0 6732 AI 7 PET HD2 HP 0.115000 1.0080 0 6733 AI 7 PET CE2 CAP -0.115000 12.0110 0 6734 AI 7 PET HE2 HP 0.115000 1.0080 0 6735 AI 7 PET CG CAP 0.100000 12.0110 0 6736 AI 7 PET C1 CL 0.630000 12.0110 0 6737 AI 7 PET O11 OBL -0.520000 15.9990 0 6738 AI 7 PET O12 OSL -0.340000 15.9990 0 6739 AI 7 PET C3 CTL2 -0.050000 12.0110 0 6740 AI 7 PET H31 HAL2 0.090000 1.0080 0 6741 AI 7 PET H32 HAL2 0.090000 1.0080 0 6742 AI 7 PET CZ CAP 0.100000 12.0110 0 6743 AI 7 PET C2 CL 0.630000 12.0110 0 6744 AI 7 PET O21 OBL -0.520000 15.9990 0 6745 AI 7 PET O22 OSL -0.340000 15.9990 0 6746 AI 7 PET C4 CTL2 -0.050000 12.0110 0 6747 AI 7 PET H41 HAL2 0.090000 1.0080 0 6748 AI 7 PET H42 HAL2 0.090000 1.0080 0 6749 AI 8 PET CD1 CAP -0.115000 12.0110 0 6750 AI 8 PET HD1 HP 0.115000 1.0080 0 6751 AI 8 PET CE1 CAP -0.115000 12.0110 0 6752 AI 8 PET HE1 HP 0.115000 1.0080 0 6753 AI 8 PET CD2 CAP -0.115000 12.0110 0 6754 AI 8 PET HD2 HP 0.115000 1.0080 0 6755 AI 8 PET CE2 CAP -0.115000 12.0110 0 6756 AI 8 PET HE2 HP 0.115000 1.0080 0 6757 AI 8 PET CG CAP 0.100000 12.0110 0 6758 AI 8 PET C1 CL 0.630000 12.0110 0 6759 AI 8 PET O11 OBL -0.520000 15.9990 0 6760 AI 8 PET O12 OSL -0.340000 15.9990 0 6761 AI 8 PET C3 CTL2 -0.050000 12.0110 0 6762 AI 8 PET H31 HAL2 0.090000 1.0080 0 6763 AI 8 PET H32 HAL2 0.090000 1.0080 0 6764 AI 8 PET CZ CAP 0.100000 12.0110 0 6765 AI 8 PET C2 CL 0.630000 12.0110 0 6766 AI 8 PET O21 OBL -0.520000 15.9990 0 6767 AI 8 PET O22 OSL -0.340000 15.9990 0 6768 AI 8 PET C4 CTL2 -0.050000 12.0110 0 6769 AI 8 PET H41 HAL2 0.090000 1.0080 0 6770 AI 8 PET H42 HAL2 0.090000 1.0080 0 6771 AI 9 PET C1 CD 0.750000 12.0110 0 6772 AI 9 PET O11 OB -0.550000 15.9990 0 6773 AI 9 PET O12 OH1 -0.610000 15.9990 0 6774 AI 9 PET CG CAP -0.030000 12.0110 0 6775 AI 9 PET H12 H 0.440000 1.0080 0 6776 AI 9 PET CD1 CAP -0.115000 12.0110 0 6777 AI 9 PET HD1 HP 0.115000 1.0080 0 6778 AI 9 PET CE1 CAP -0.115000 12.0110 0 6779 AI 9 PET HE1 HP 0.115000 1.0080 0 6780 AI 9 PET CD2 CAP -0.115000 12.0110 0 6781 AI 9 PET HD2 HP 0.115000 1.0080 0 6782 AI 9 PET CE2 CAP -0.115000 12.0110 0 6783 AI 9 PET HE2 HP 0.115000 1.0080 0 6784 AI 9 PET CZ CAP 0.100000 12.0110 0 6785 AI 9 PET C2 CL 0.630000 12.0110 0 6786 AI 9 PET O21 OBL -0.520000 15.9990 0 6787 AI 9 PET O22 OSL -0.340000 15.9990 0 6788 AI 9 PET C4 CTL2 -0.050000 12.0110 0 6789 AI 9 PET H41 HAL2 0.090000 1.0080 0 6790 AI 9 PET H42 HAL2 0.090000 1.0080 0 6791 AJ 1 PET C2 CD 0.750000 12.0110 0 6792 AJ 1 PET O21 OB -0.550000 15.9990 0 6793 AJ 1 PET O22 OH1 -0.610000 15.9990 0 6794 AJ 1 PET CZ CAP -0.030000 12.0110 0 6795 AJ 1 PET H22 H 0.440000 1.0080 0 6796 AJ 1 PET CD1 CAP -0.115000 12.0110 0 6797 AJ 1 PET HD1 HP 0.115000 1.0080 0 6798 AJ 1 PET CE1 CAP -0.115000 12.0110 0 6799 AJ 1 PET HE1 HP 0.115000 1.0080 0 6800 AJ 1 PET CD2 CAP -0.115000 12.0110 0 6801 AJ 1 PET HD2 HP 0.115000 1.0080 0 6802 AJ 1 PET CE2 CAP -0.115000 12.0110 0 6803 AJ 1 PET HE2 HP 0.115000 1.0080 0 6804 AJ 1 PET CG CAP 0.100000 12.0110 0 6805 AJ 1 PET C1 CL 0.630000 12.0110 0 6806 AJ 1 PET O11 OBL -0.520000 15.9990 0 6807 AJ 1 PET O12 OSL -0.340000 15.9990 0 6808 AJ 1 PET C3 CTL2 -0.050000 12.0110 0 6809 AJ 1 PET H31 HAL2 0.090000 1.0080 0 6810 AJ 1 PET H32 HAL2 0.090000 1.0080 0 6811 AJ 2 PET CD1 CAP -0.115000 12.0110 0 6812 AJ 2 PET HD1 HP 0.115000 1.0080 0 6813 AJ 2 PET CE1 CAP -0.115000 12.0110 0 6814 AJ 2 PET HE1 HP 0.115000 1.0080 0 6815 AJ 2 PET CD2 CAP -0.115000 12.0110 0 6816 AJ 2 PET HD2 HP 0.115000 1.0080 0 6817 AJ 2 PET CE2 CAP -0.115000 12.0110 0 6818 AJ 2 PET HE2 HP 0.115000 1.0080 0 6819 AJ 2 PET CG CAP 0.100000 12.0110 0 6820 AJ 2 PET C1 CL 0.630000 12.0110 0 6821 AJ 2 PET O11 OBL -0.520000 15.9990 0 6822 AJ 2 PET O12 OSL -0.340000 15.9990 0 6823 AJ 2 PET C3 CTL2 -0.050000 12.0110 0 6824 AJ 2 PET H31 HAL2 0.090000 1.0080 0 6825 AJ 2 PET H32 HAL2 0.090000 1.0080 0 6826 AJ 2 PET CZ CAP 0.100000 12.0110 0 6827 AJ 2 PET C2 CL 0.630000 12.0110 0 6828 AJ 2 PET O21 OBL -0.520000 15.9990 0 6829 AJ 2 PET O22 OSL -0.340000 15.9990 0 6830 AJ 2 PET C4 CTL2 -0.050000 12.0110 0 6831 AJ 2 PET H41 HAL2 0.090000 1.0080 0 6832 AJ 2 PET H42 HAL2 0.090000 1.0080 0 6833 AJ 3 PET CD1 CAP -0.115000 12.0110 0 6834 AJ 3 PET HD1 HP 0.115000 1.0080 0 6835 AJ 3 PET CE1 CAP -0.115000 12.0110 0 6836 AJ 3 PET HE1 HP 0.115000 1.0080 0 6837 AJ 3 PET CD2 CAP -0.115000 12.0110 0 6838 AJ 3 PET HD2 HP 0.115000 1.0080 0 6839 AJ 3 PET CE2 CAP -0.115000 12.0110 0 6840 AJ 3 PET HE2 HP 0.115000 1.0080 0 6841 AJ 3 PET CG CAP 0.100000 12.0110 0 6842 AJ 3 PET C1 CL 0.630000 12.0110 0 6843 AJ 3 PET O11 OBL -0.520000 15.9990 0 6844 AJ 3 PET O12 OSL -0.340000 15.9990 0 6845 AJ 3 PET C3 CTL2 -0.050000 12.0110 0 6846 AJ 3 PET H31 HAL2 0.090000 1.0080 0 6847 AJ 3 PET H32 HAL2 0.090000 1.0080 0 6848 AJ 3 PET CZ CAP 0.100000 12.0110 0 6849 AJ 3 PET C2 CL 0.630000 12.0110 0 6850 AJ 3 PET O21 OBL -0.520000 15.9990 0 6851 AJ 3 PET O22 OSL -0.340000 15.9990 0 6852 AJ 3 PET C4 CTL2 -0.050000 12.0110 0 6853 AJ 3 PET H41 HAL2 0.090000 1.0080 0 6854 AJ 3 PET H42 HAL2 0.090000 1.0080 0 6855 AJ 4 PET CD1 CAP -0.115000 12.0110 0 6856 AJ 4 PET HD1 HP 0.115000 1.0080 0 6857 AJ 4 PET CE1 CAP -0.115000 12.0110 0 6858 AJ 4 PET HE1 HP 0.115000 1.0080 0 6859 AJ 4 PET CD2 CAP -0.115000 12.0110 0 6860 AJ 4 PET HD2 HP 0.115000 1.0080 0 6861 AJ 4 PET CE2 CAP -0.115000 12.0110 0 6862 AJ 4 PET HE2 HP 0.115000 1.0080 0 6863 AJ 4 PET CG CAP 0.100000 12.0110 0 6864 AJ 4 PET C1 CL 0.630000 12.0110 0 6865 AJ 4 PET O11 OBL -0.520000 15.9990 0 6866 AJ 4 PET O12 OSL -0.340000 15.9990 0 6867 AJ 4 PET C3 CTL2 -0.050000 12.0110 0 6868 AJ 4 PET H31 HAL2 0.090000 1.0080 0 6869 AJ 4 PET H32 HAL2 0.090000 1.0080 0 6870 AJ 4 PET CZ CAP 0.100000 12.0110 0 6871 AJ 4 PET C2 CL 0.630000 12.0110 0 6872 AJ 4 PET O21 OBL -0.520000 15.9990 0 6873 AJ 4 PET O22 OSL -0.340000 15.9990 0 6874 AJ 4 PET C4 CTL2 -0.050000 12.0110 0 6875 AJ 4 PET H41 HAL2 0.090000 1.0080 0 6876 AJ 4 PET H42 HAL2 0.090000 1.0080 0 6877 AJ 5 PET CD1 CAP -0.115000 12.0110 0 6878 AJ 5 PET HD1 HP 0.115000 1.0080 0 6879 AJ 5 PET CE1 CAP -0.115000 12.0110 0 6880 AJ 5 PET HE1 HP 0.115000 1.0080 0 6881 AJ 5 PET CD2 CAP -0.115000 12.0110 0 6882 AJ 5 PET HD2 HP 0.115000 1.0080 0 6883 AJ 5 PET CE2 CAP -0.115000 12.0110 0 6884 AJ 5 PET HE2 HP 0.115000 1.0080 0 6885 AJ 5 PET CG CAP 0.100000 12.0110 0 6886 AJ 5 PET C1 CL 0.630000 12.0110 0 6887 AJ 5 PET O11 OBL -0.520000 15.9990 0 6888 AJ 5 PET O12 OSL -0.340000 15.9990 0 6889 AJ 5 PET C3 CTL2 -0.050000 12.0110 0 6890 AJ 5 PET H31 HAL2 0.090000 1.0080 0 6891 AJ 5 PET H32 HAL2 0.090000 1.0080 0 6892 AJ 5 PET CZ CAP 0.100000 12.0110 0 6893 AJ 5 PET C2 CL 0.630000 12.0110 0 6894 AJ 5 PET O21 OBL -0.520000 15.9990 0 6895 AJ 5 PET O22 OSL -0.340000 15.9990 0 6896 AJ 5 PET C4 CTL2 -0.050000 12.0110 0 6897 AJ 5 PET H41 HAL2 0.090000 1.0080 0 6898 AJ 5 PET H42 HAL2 0.090000 1.0080 0 6899 AJ 6 PET CD1 CAP -0.115000 12.0110 0 6900 AJ 6 PET HD1 HP 0.115000 1.0080 0 6901 AJ 6 PET CE1 CAP -0.115000 12.0110 0 6902 AJ 6 PET HE1 HP 0.115000 1.0080 0 6903 AJ 6 PET CD2 CAP -0.115000 12.0110 0 6904 AJ 6 PET HD2 HP 0.115000 1.0080 0 6905 AJ 6 PET CE2 CAP -0.115000 12.0110 0 6906 AJ 6 PET HE2 HP 0.115000 1.0080 0 6907 AJ 6 PET CG CAP 0.100000 12.0110 0 6908 AJ 6 PET C1 CL 0.630000 12.0110 0 6909 AJ 6 PET O11 OBL -0.520000 15.9990 0 6910 AJ 6 PET O12 OSL -0.340000 15.9990 0 6911 AJ 6 PET C3 CTL2 -0.050000 12.0110 0 6912 AJ 6 PET H31 HAL2 0.090000 1.0080 0 6913 AJ 6 PET H32 HAL2 0.090000 1.0080 0 6914 AJ 6 PET CZ CAP 0.100000 12.0110 0 6915 AJ 6 PET C2 CL 0.630000 12.0110 0 6916 AJ 6 PET O21 OBL -0.520000 15.9990 0 6917 AJ 6 PET O22 OSL -0.340000 15.9990 0 6918 AJ 6 PET C4 CTL2 -0.050000 12.0110 0 6919 AJ 6 PET H41 HAL2 0.090000 1.0080 0 6920 AJ 6 PET H42 HAL2 0.090000 1.0080 0 6921 AJ 7 PET CD1 CAP -0.115000 12.0110 0 6922 AJ 7 PET HD1 HP 0.115000 1.0080 0 6923 AJ 7 PET CE1 CAP -0.115000 12.0110 0 6924 AJ 7 PET HE1 HP 0.115000 1.0080 0 6925 AJ 7 PET CD2 CAP -0.115000 12.0110 0 6926 AJ 7 PET HD2 HP 0.115000 1.0080 0 6927 AJ 7 PET CE2 CAP -0.115000 12.0110 0 6928 AJ 7 PET HE2 HP 0.115000 1.0080 0 6929 AJ 7 PET CG CAP 0.100000 12.0110 0 6930 AJ 7 PET C1 CL 0.630000 12.0110 0 6931 AJ 7 PET O11 OBL -0.520000 15.9990 0 6932 AJ 7 PET O12 OSL -0.340000 15.9990 0 6933 AJ 7 PET C3 CTL2 -0.050000 12.0110 0 6934 AJ 7 PET H31 HAL2 0.090000 1.0080 0 6935 AJ 7 PET H32 HAL2 0.090000 1.0080 0 6936 AJ 7 PET CZ CAP 0.100000 12.0110 0 6937 AJ 7 PET C2 CL 0.630000 12.0110 0 6938 AJ 7 PET O21 OBL -0.520000 15.9990 0 6939 AJ 7 PET O22 OSL -0.340000 15.9990 0 6940 AJ 7 PET C4 CTL2 -0.050000 12.0110 0 6941 AJ 7 PET H41 HAL2 0.090000 1.0080 0 6942 AJ 7 PET H42 HAL2 0.090000 1.0080 0 6943 AJ 8 PET CD1 CAP -0.115000 12.0110 0 6944 AJ 8 PET HD1 HP 0.115000 1.0080 0 6945 AJ 8 PET CE1 CAP -0.115000 12.0110 0 6946 AJ 8 PET HE1 HP 0.115000 1.0080 0 6947 AJ 8 PET CD2 CAP -0.115000 12.0110 0 6948 AJ 8 PET HD2 HP 0.115000 1.0080 0 6949 AJ 8 PET CE2 CAP -0.115000 12.0110 0 6950 AJ 8 PET HE2 HP 0.115000 1.0080 0 6951 AJ 8 PET CG CAP 0.100000 12.0110 0 6952 AJ 8 PET C1 CL 0.630000 12.0110 0 6953 AJ 8 PET O11 OBL -0.520000 15.9990 0 6954 AJ 8 PET O12 OSL -0.340000 15.9990 0 6955 AJ 8 PET C3 CTL2 -0.050000 12.0110 0 6956 AJ 8 PET H31 HAL2 0.090000 1.0080 0 6957 AJ 8 PET H32 HAL2 0.090000 1.0080 0 6958 AJ 8 PET CZ CAP 0.100000 12.0110 0 6959 AJ 8 PET C2 CL 0.630000 12.0110 0 6960 AJ 8 PET O21 OBL -0.520000 15.9990 0 6961 AJ 8 PET O22 OSL -0.340000 15.9990 0 6962 AJ 8 PET C4 CTL2 -0.050000 12.0110 0 6963 AJ 8 PET H41 HAL2 0.090000 1.0080 0 6964 AJ 8 PET H42 HAL2 0.090000 1.0080 0 6965 AJ 9 PET C1 CD 0.750000 12.0110 0 6966 AJ 9 PET O11 OB -0.550000 15.9990 0 6967 AJ 9 PET O12 OH1 -0.610000 15.9990 0 6968 AJ 9 PET CG CAP -0.030000 12.0110 0 6969 AJ 9 PET H12 H 0.440000 1.0080 0 6970 AJ 9 PET CD1 CAP -0.115000 12.0110 0 6971 AJ 9 PET HD1 HP 0.115000 1.0080 0 6972 AJ 9 PET CE1 CAP -0.115000 12.0110 0 6973 AJ 9 PET HE1 HP 0.115000 1.0080 0 6974 AJ 9 PET CD2 CAP -0.115000 12.0110 0 6975 AJ 9 PET HD2 HP 0.115000 1.0080 0 6976 AJ 9 PET CE2 CAP -0.115000 12.0110 0 6977 AJ 9 PET HE2 HP 0.115000 1.0080 0 6978 AJ 9 PET CZ CAP 0.100000 12.0110 0 6979 AJ 9 PET C2 CL 0.630000 12.0110 0 6980 AJ 9 PET O21 OBL -0.520000 15.9990 0 6981 AJ 9 PET O22 OSL -0.340000 15.9990 0 6982 AJ 9 PET C4 CTL2 -0.050000 12.0110 0 6983 AJ 9 PET H41 HAL2 0.090000 1.0080 0 6984 AJ 9 PET H42 HAL2 0.090000 1.0080 0 6985 AK 1 PET C2 CD 0.750000 12.0110 0 6986 AK 1 PET O21 OB -0.550000 15.9990 0 6987 AK 1 PET O22 OH1 -0.610000 15.9990 0 6988 AK 1 PET CZ CAP -0.030000 12.0110 0 6989 AK 1 PET H22 H 0.440000 1.0080 0 6990 AK 1 PET CD1 CAP -0.115000 12.0110 0 6991 AK 1 PET HD1 HP 0.115000 1.0080 0 6992 AK 1 PET CE1 CAP -0.115000 12.0110 0 6993 AK 1 PET HE1 HP 0.115000 1.0080 0 6994 AK 1 PET CD2 CAP -0.115000 12.0110 0 6995 AK 1 PET HD2 HP 0.115000 1.0080 0 6996 AK 1 PET CE2 CAP -0.115000 12.0110 0 6997 AK 1 PET HE2 HP 0.115000 1.0080 0 6998 AK 1 PET CG CAP 0.100000 12.0110 0 6999 AK 1 PET C1 CL 0.630000 12.0110 0 7000 AK 1 PET O11 OBL -0.520000 15.9990 0 7001 AK 1 PET O12 OSL -0.340000 15.9990 0 7002 AK 1 PET C3 CTL2 -0.050000 12.0110 0 7003 AK 1 PET H31 HAL2 0.090000 1.0080 0 7004 AK 1 PET H32 HAL2 0.090000 1.0080 0 7005 AK 2 PET CD1 CAP -0.115000 12.0110 0 7006 AK 2 PET HD1 HP 0.115000 1.0080 0 7007 AK 2 PET CE1 CAP -0.115000 12.0110 0 7008 AK 2 PET HE1 HP 0.115000 1.0080 0 7009 AK 2 PET CD2 CAP -0.115000 12.0110 0 7010 AK 2 PET HD2 HP 0.115000 1.0080 0 7011 AK 2 PET CE2 CAP -0.115000 12.0110 0 7012 AK 2 PET HE2 HP 0.115000 1.0080 0 7013 AK 2 PET CG CAP 0.100000 12.0110 0 7014 AK 2 PET C1 CL 0.630000 12.0110 0 7015 AK 2 PET O11 OBL -0.520000 15.9990 0 7016 AK 2 PET O12 OSL -0.340000 15.9990 0 7017 AK 2 PET C3 CTL2 -0.050000 12.0110 0 7018 AK 2 PET H31 HAL2 0.090000 1.0080 0 7019 AK 2 PET H32 HAL2 0.090000 1.0080 0 7020 AK 2 PET CZ CAP 0.100000 12.0110 0 7021 AK 2 PET C2 CL 0.630000 12.0110 0 7022 AK 2 PET O21 OBL -0.520000 15.9990 0 7023 AK 2 PET O22 OSL -0.340000 15.9990 0 7024 AK 2 PET C4 CTL2 -0.050000 12.0110 0 7025 AK 2 PET H41 HAL2 0.090000 1.0080 0 7026 AK 2 PET H42 HAL2 0.090000 1.0080 0 7027 AK 3 PET CD1 CAP -0.115000 12.0110 0 7028 AK 3 PET HD1 HP 0.115000 1.0080 0 7029 AK 3 PET CE1 CAP -0.115000 12.0110 0 7030 AK 3 PET HE1 HP 0.115000 1.0080 0 7031 AK 3 PET CD2 CAP -0.115000 12.0110 0 7032 AK 3 PET HD2 HP 0.115000 1.0080 0 7033 AK 3 PET CE2 CAP -0.115000 12.0110 0 7034 AK 3 PET HE2 HP 0.115000 1.0080 0 7035 AK 3 PET CG CAP 0.100000 12.0110 0 7036 AK 3 PET C1 CL 0.630000 12.0110 0 7037 AK 3 PET O11 OBL -0.520000 15.9990 0 7038 AK 3 PET O12 OSL -0.340000 15.9990 0 7039 AK 3 PET C3 CTL2 -0.050000 12.0110 0 7040 AK 3 PET H31 HAL2 0.090000 1.0080 0 7041 AK 3 PET H32 HAL2 0.090000 1.0080 0 7042 AK 3 PET CZ CAP 0.100000 12.0110 0 7043 AK 3 PET C2 CL 0.630000 12.0110 0 7044 AK 3 PET O21 OBL -0.520000 15.9990 0 7045 AK 3 PET O22 OSL -0.340000 15.9990 0 7046 AK 3 PET C4 CTL2 -0.050000 12.0110 0 7047 AK 3 PET H41 HAL2 0.090000 1.0080 0 7048 AK 3 PET H42 HAL2 0.090000 1.0080 0 7049 AK 4 PET CD1 CAP -0.115000 12.0110 0 7050 AK 4 PET HD1 HP 0.115000 1.0080 0 7051 AK 4 PET CE1 CAP -0.115000 12.0110 0 7052 AK 4 PET HE1 HP 0.115000 1.0080 0 7053 AK 4 PET CD2 CAP -0.115000 12.0110 0 7054 AK 4 PET HD2 HP 0.115000 1.0080 0 7055 AK 4 PET CE2 CAP -0.115000 12.0110 0 7056 AK 4 PET HE2 HP 0.115000 1.0080 0 7057 AK 4 PET CG CAP 0.100000 12.0110 0 7058 AK 4 PET C1 CL 0.630000 12.0110 0 7059 AK 4 PET O11 OBL -0.520000 15.9990 0 7060 AK 4 PET O12 OSL -0.340000 15.9990 0 7061 AK 4 PET C3 CTL2 -0.050000 12.0110 0 7062 AK 4 PET H31 HAL2 0.090000 1.0080 0 7063 AK 4 PET H32 HAL2 0.090000 1.0080 0 7064 AK 4 PET CZ CAP 0.100000 12.0110 0 7065 AK 4 PET C2 CL 0.630000 12.0110 0 7066 AK 4 PET O21 OBL -0.520000 15.9990 0 7067 AK 4 PET O22 OSL -0.340000 15.9990 0 7068 AK 4 PET C4 CTL2 -0.050000 12.0110 0 7069 AK 4 PET H41 HAL2 0.090000 1.0080 0 7070 AK 4 PET H42 HAL2 0.090000 1.0080 0 7071 AK 5 PET CD1 CAP -0.115000 12.0110 0 7072 AK 5 PET HD1 HP 0.115000 1.0080 0 7073 AK 5 PET CE1 CAP -0.115000 12.0110 0 7074 AK 5 PET HE1 HP 0.115000 1.0080 0 7075 AK 5 PET CD2 CAP -0.115000 12.0110 0 7076 AK 5 PET HD2 HP 0.115000 1.0080 0 7077 AK 5 PET CE2 CAP -0.115000 12.0110 0 7078 AK 5 PET HE2 HP 0.115000 1.0080 0 7079 AK 5 PET CG CAP 0.100000 12.0110 0 7080 AK 5 PET C1 CL 0.630000 12.0110 0 7081 AK 5 PET O11 OBL -0.520000 15.9990 0 7082 AK 5 PET O12 OSL -0.340000 15.9990 0 7083 AK 5 PET C3 CTL2 -0.050000 12.0110 0 7084 AK 5 PET H31 HAL2 0.090000 1.0080 0 7085 AK 5 PET H32 HAL2 0.090000 1.0080 0 7086 AK 5 PET CZ CAP 0.100000 12.0110 0 7087 AK 5 PET C2 CL 0.630000 12.0110 0 7088 AK 5 PET O21 OBL -0.520000 15.9990 0 7089 AK 5 PET O22 OSL -0.340000 15.9990 0 7090 AK 5 PET C4 CTL2 -0.050000 12.0110 0 7091 AK 5 PET H41 HAL2 0.090000 1.0080 0 7092 AK 5 PET H42 HAL2 0.090000 1.0080 0 7093 AK 6 PET CD1 CAP -0.115000 12.0110 0 7094 AK 6 PET HD1 HP 0.115000 1.0080 0 7095 AK 6 PET CE1 CAP -0.115000 12.0110 0 7096 AK 6 PET HE1 HP 0.115000 1.0080 0 7097 AK 6 PET CD2 CAP -0.115000 12.0110 0 7098 AK 6 PET HD2 HP 0.115000 1.0080 0 7099 AK 6 PET CE2 CAP -0.115000 12.0110 0 7100 AK 6 PET HE2 HP 0.115000 1.0080 0 7101 AK 6 PET CG CAP 0.100000 12.0110 0 7102 AK 6 PET C1 CL 0.630000 12.0110 0 7103 AK 6 PET O11 OBL -0.520000 15.9990 0 7104 AK 6 PET O12 OSL -0.340000 15.9990 0 7105 AK 6 PET C3 CTL2 -0.050000 12.0110 0 7106 AK 6 PET H31 HAL2 0.090000 1.0080 0 7107 AK 6 PET H32 HAL2 0.090000 1.0080 0 7108 AK 6 PET CZ CAP 0.100000 12.0110 0 7109 AK 6 PET C2 CL 0.630000 12.0110 0 7110 AK 6 PET O21 OBL -0.520000 15.9990 0 7111 AK 6 PET O22 OSL -0.340000 15.9990 0 7112 AK 6 PET C4 CTL2 -0.050000 12.0110 0 7113 AK 6 PET H41 HAL2 0.090000 1.0080 0 7114 AK 6 PET H42 HAL2 0.090000 1.0080 0 7115 AK 7 PET CD1 CAP -0.115000 12.0110 0 7116 AK 7 PET HD1 HP 0.115000 1.0080 0 7117 AK 7 PET CE1 CAP -0.115000 12.0110 0 7118 AK 7 PET HE1 HP 0.115000 1.0080 0 7119 AK 7 PET CD2 CAP -0.115000 12.0110 0 7120 AK 7 PET HD2 HP 0.115000 1.0080 0 7121 AK 7 PET CE2 CAP -0.115000 12.0110 0 7122 AK 7 PET HE2 HP 0.115000 1.0080 0 7123 AK 7 PET CG CAP 0.100000 12.0110 0 7124 AK 7 PET C1 CL 0.630000 12.0110 0 7125 AK 7 PET O11 OBL -0.520000 15.9990 0 7126 AK 7 PET O12 OSL -0.340000 15.9990 0 7127 AK 7 PET C3 CTL2 -0.050000 12.0110 0 7128 AK 7 PET H31 HAL2 0.090000 1.0080 0 7129 AK 7 PET H32 HAL2 0.090000 1.0080 0 7130 AK 7 PET CZ CAP 0.100000 12.0110 0 7131 AK 7 PET C2 CL 0.630000 12.0110 0 7132 AK 7 PET O21 OBL -0.520000 15.9990 0 7133 AK 7 PET O22 OSL -0.340000 15.9990 0 7134 AK 7 PET C4 CTL2 -0.050000 12.0110 0 7135 AK 7 PET H41 HAL2 0.090000 1.0080 0 7136 AK 7 PET H42 HAL2 0.090000 1.0080 0 7137 AK 8 PET CD1 CAP -0.115000 12.0110 0 7138 AK 8 PET HD1 HP 0.115000 1.0080 0 7139 AK 8 PET CE1 CAP -0.115000 12.0110 0 7140 AK 8 PET HE1 HP 0.115000 1.0080 0 7141 AK 8 PET CD2 CAP -0.115000 12.0110 0 7142 AK 8 PET HD2 HP 0.115000 1.0080 0 7143 AK 8 PET CE2 CAP -0.115000 12.0110 0 7144 AK 8 PET HE2 HP 0.115000 1.0080 0 7145 AK 8 PET CG CAP 0.100000 12.0110 0 7146 AK 8 PET C1 CL 0.630000 12.0110 0 7147 AK 8 PET O11 OBL -0.520000 15.9990 0 7148 AK 8 PET O12 OSL -0.340000 15.9990 0 7149 AK 8 PET C3 CTL2 -0.050000 12.0110 0 7150 AK 8 PET H31 HAL2 0.090000 1.0080 0 7151 AK 8 PET H32 HAL2 0.090000 1.0080 0 7152 AK 8 PET CZ CAP 0.100000 12.0110 0 7153 AK 8 PET C2 CL 0.630000 12.0110 0 7154 AK 8 PET O21 OBL -0.520000 15.9990 0 7155 AK 8 PET O22 OSL -0.340000 15.9990 0 7156 AK 8 PET C4 CTL2 -0.050000 12.0110 0 7157 AK 8 PET H41 HAL2 0.090000 1.0080 0 7158 AK 8 PET H42 HAL2 0.090000 1.0080 0 7159 AK 9 PET C1 CD 0.750000 12.0110 0 7160 AK 9 PET O11 OB -0.550000 15.9990 0 7161 AK 9 PET O12 OH1 -0.610000 15.9990 0 7162 AK 9 PET CG CAP -0.030000 12.0110 0 7163 AK 9 PET H12 H 0.440000 1.0080 0 7164 AK 9 PET CD1 CAP -0.115000 12.0110 0 7165 AK 9 PET HD1 HP 0.115000 1.0080 0 7166 AK 9 PET CE1 CAP -0.115000 12.0110 0 7167 AK 9 PET HE1 HP 0.115000 1.0080 0 7168 AK 9 PET CD2 CAP -0.115000 12.0110 0 7169 AK 9 PET HD2 HP 0.115000 1.0080 0 7170 AK 9 PET CE2 CAP -0.115000 12.0110 0 7171 AK 9 PET HE2 HP 0.115000 1.0080 0 7172 AK 9 PET CZ CAP 0.100000 12.0110 0 7173 AK 9 PET C2 CL 0.630000 12.0110 0 7174 AK 9 PET O21 OBL -0.520000 15.9990 0 7175 AK 9 PET O22 OSL -0.340000 15.9990 0 7176 AK 9 PET C4 CTL2 -0.050000 12.0110 0 7177 AK 9 PET H41 HAL2 0.090000 1.0080 0 7178 AK 9 PET H42 HAL2 0.090000 1.0080 0 7179 AL 1 PET C2 CD 0.750000 12.0110 0 7180 AL 1 PET O21 OB -0.550000 15.9990 0 7181 AL 1 PET O22 OH1 -0.610000 15.9990 0 7182 AL 1 PET CZ CAP -0.030000 12.0110 0 7183 AL 1 PET H22 H 0.440000 1.0080 0 7184 AL 1 PET CD1 CAP -0.115000 12.0110 0 7185 AL 1 PET HD1 HP 0.115000 1.0080 0 7186 AL 1 PET CE1 CAP -0.115000 12.0110 0 7187 AL 1 PET HE1 HP 0.115000 1.0080 0 7188 AL 1 PET CD2 CAP -0.115000 12.0110 0 7189 AL 1 PET HD2 HP 0.115000 1.0080 0 7190 AL 1 PET CE2 CAP -0.115000 12.0110 0 7191 AL 1 PET HE2 HP 0.115000 1.0080 0 7192 AL 1 PET CG CAP 0.100000 12.0110 0 7193 AL 1 PET C1 CL 0.630000 12.0110 0 7194 AL 1 PET O11 OBL -0.520000 15.9990 0 7195 AL 1 PET O12 OSL -0.340000 15.9990 0 7196 AL 1 PET C3 CTL2 -0.050000 12.0110 0 7197 AL 1 PET H31 HAL2 0.090000 1.0080 0 7198 AL 1 PET H32 HAL2 0.090000 1.0080 0 7199 AL 2 PET CD1 CAP -0.115000 12.0110 0 7200 AL 2 PET HD1 HP 0.115000 1.0080 0 7201 AL 2 PET CE1 CAP -0.115000 12.0110 0 7202 AL 2 PET HE1 HP 0.115000 1.0080 0 7203 AL 2 PET CD2 CAP -0.115000 12.0110 0 7204 AL 2 PET HD2 HP 0.115000 1.0080 0 7205 AL 2 PET CE2 CAP -0.115000 12.0110 0 7206 AL 2 PET HE2 HP 0.115000 1.0080 0 7207 AL 2 PET CG CAP 0.100000 12.0110 0 7208 AL 2 PET C1 CL 0.630000 12.0110 0 7209 AL 2 PET O11 OBL -0.520000 15.9990 0 7210 AL 2 PET O12 OSL -0.340000 15.9990 0 7211 AL 2 PET C3 CTL2 -0.050000 12.0110 0 7212 AL 2 PET H31 HAL2 0.090000 1.0080 0 7213 AL 2 PET H32 HAL2 0.090000 1.0080 0 7214 AL 2 PET CZ CAP 0.100000 12.0110 0 7215 AL 2 PET C2 CL 0.630000 12.0110 0 7216 AL 2 PET O21 OBL -0.520000 15.9990 0 7217 AL 2 PET O22 OSL -0.340000 15.9990 0 7218 AL 2 PET C4 CTL2 -0.050000 12.0110 0 7219 AL 2 PET H41 HAL2 0.090000 1.0080 0 7220 AL 2 PET H42 HAL2 0.090000 1.0080 0 7221 AL 3 PET CD1 CAP -0.115000 12.0110 0 7222 AL 3 PET HD1 HP 0.115000 1.0080 0 7223 AL 3 PET CE1 CAP -0.115000 12.0110 0 7224 AL 3 PET HE1 HP 0.115000 1.0080 0 7225 AL 3 PET CD2 CAP -0.115000 12.0110 0 7226 AL 3 PET HD2 HP 0.115000 1.0080 0 7227 AL 3 PET CE2 CAP -0.115000 12.0110 0 7228 AL 3 PET HE2 HP 0.115000 1.0080 0 7229 AL 3 PET CG CAP 0.100000 12.0110 0 7230 AL 3 PET C1 CL 0.630000 12.0110 0 7231 AL 3 PET O11 OBL -0.520000 15.9990 0 7232 AL 3 PET O12 OSL -0.340000 15.9990 0 7233 AL 3 PET C3 CTL2 -0.050000 12.0110 0 7234 AL 3 PET H31 HAL2 0.090000 1.0080 0 7235 AL 3 PET H32 HAL2 0.090000 1.0080 0 7236 AL 3 PET CZ CAP 0.100000 12.0110 0 7237 AL 3 PET C2 CL 0.630000 12.0110 0 7238 AL 3 PET O21 OBL -0.520000 15.9990 0 7239 AL 3 PET O22 OSL -0.340000 15.9990 0 7240 AL 3 PET C4 CTL2 -0.050000 12.0110 0 7241 AL 3 PET H41 HAL2 0.090000 1.0080 0 7242 AL 3 PET H42 HAL2 0.090000 1.0080 0 7243 AL 4 PET CD1 CAP -0.115000 12.0110 0 7244 AL 4 PET HD1 HP 0.115000 1.0080 0 7245 AL 4 PET CE1 CAP -0.115000 12.0110 0 7246 AL 4 PET HE1 HP 0.115000 1.0080 0 7247 AL 4 PET CD2 CAP -0.115000 12.0110 0 7248 AL 4 PET HD2 HP 0.115000 1.0080 0 7249 AL 4 PET CE2 CAP -0.115000 12.0110 0 7250 AL 4 PET HE2 HP 0.115000 1.0080 0 7251 AL 4 PET CG CAP 0.100000 12.0110 0 7252 AL 4 PET C1 CL 0.630000 12.0110 0 7253 AL 4 PET O11 OBL -0.520000 15.9990 0 7254 AL 4 PET O12 OSL -0.340000 15.9990 0 7255 AL 4 PET C3 CTL2 -0.050000 12.0110 0 7256 AL 4 PET H31 HAL2 0.090000 1.0080 0 7257 AL 4 PET H32 HAL2 0.090000 1.0080 0 7258 AL 4 PET CZ CAP 0.100000 12.0110 0 7259 AL 4 PET C2 CL 0.630000 12.0110 0 7260 AL 4 PET O21 OBL -0.520000 15.9990 0 7261 AL 4 PET O22 OSL -0.340000 15.9990 0 7262 AL 4 PET C4 CTL2 -0.050000 12.0110 0 7263 AL 4 PET H41 HAL2 0.090000 1.0080 0 7264 AL 4 PET H42 HAL2 0.090000 1.0080 0 7265 AL 5 PET CD1 CAP -0.115000 12.0110 0 7266 AL 5 PET HD1 HP 0.115000 1.0080 0 7267 AL 5 PET CE1 CAP -0.115000 12.0110 0 7268 AL 5 PET HE1 HP 0.115000 1.0080 0 7269 AL 5 PET CD2 CAP -0.115000 12.0110 0 7270 AL 5 PET HD2 HP 0.115000 1.0080 0 7271 AL 5 PET CE2 CAP -0.115000 12.0110 0 7272 AL 5 PET HE2 HP 0.115000 1.0080 0 7273 AL 5 PET CG CAP 0.100000 12.0110 0 7274 AL 5 PET C1 CL 0.630000 12.0110 0 7275 AL 5 PET O11 OBL -0.520000 15.9990 0 7276 AL 5 PET O12 OSL -0.340000 15.9990 0 7277 AL 5 PET C3 CTL2 -0.050000 12.0110 0 7278 AL 5 PET H31 HAL2 0.090000 1.0080 0 7279 AL 5 PET H32 HAL2 0.090000 1.0080 0 7280 AL 5 PET CZ CAP 0.100000 12.0110 0 7281 AL 5 PET C2 CL 0.630000 12.0110 0 7282 AL 5 PET O21 OBL -0.520000 15.9990 0 7283 AL 5 PET O22 OSL -0.340000 15.9990 0 7284 AL 5 PET C4 CTL2 -0.050000 12.0110 0 7285 AL 5 PET H41 HAL2 0.090000 1.0080 0 7286 AL 5 PET H42 HAL2 0.090000 1.0080 0 7287 AL 6 PET CD1 CAP -0.115000 12.0110 0 7288 AL 6 PET HD1 HP 0.115000 1.0080 0 7289 AL 6 PET CE1 CAP -0.115000 12.0110 0 7290 AL 6 PET HE1 HP 0.115000 1.0080 0 7291 AL 6 PET CD2 CAP -0.115000 12.0110 0 7292 AL 6 PET HD2 HP 0.115000 1.0080 0 7293 AL 6 PET CE2 CAP -0.115000 12.0110 0 7294 AL 6 PET HE2 HP 0.115000 1.0080 0 7295 AL 6 PET CG CAP 0.100000 12.0110 0 7296 AL 6 PET C1 CL 0.630000 12.0110 0 7297 AL 6 PET O11 OBL -0.520000 15.9990 0 7298 AL 6 PET O12 OSL -0.340000 15.9990 0 7299 AL 6 PET C3 CTL2 -0.050000 12.0110 0 7300 AL 6 PET H31 HAL2 0.090000 1.0080 0 7301 AL 6 PET H32 HAL2 0.090000 1.0080 0 7302 AL 6 PET CZ CAP 0.100000 12.0110 0 7303 AL 6 PET C2 CL 0.630000 12.0110 0 7304 AL 6 PET O21 OBL -0.520000 15.9990 0 7305 AL 6 PET O22 OSL -0.340000 15.9990 0 7306 AL 6 PET C4 CTL2 -0.050000 12.0110 0 7307 AL 6 PET H41 HAL2 0.090000 1.0080 0 7308 AL 6 PET H42 HAL2 0.090000 1.0080 0 7309 AL 7 PET CD1 CAP -0.115000 12.0110 0 7310 AL 7 PET HD1 HP 0.115000 1.0080 0 7311 AL 7 PET CE1 CAP -0.115000 12.0110 0 7312 AL 7 PET HE1 HP 0.115000 1.0080 0 7313 AL 7 PET CD2 CAP -0.115000 12.0110 0 7314 AL 7 PET HD2 HP 0.115000 1.0080 0 7315 AL 7 PET CE2 CAP -0.115000 12.0110 0 7316 AL 7 PET HE2 HP 0.115000 1.0080 0 7317 AL 7 PET CG CAP 0.100000 12.0110 0 7318 AL 7 PET C1 CL 0.630000 12.0110 0 7319 AL 7 PET O11 OBL -0.520000 15.9990 0 7320 AL 7 PET O12 OSL -0.340000 15.9990 0 7321 AL 7 PET C3 CTL2 -0.050000 12.0110 0 7322 AL 7 PET H31 HAL2 0.090000 1.0080 0 7323 AL 7 PET H32 HAL2 0.090000 1.0080 0 7324 AL 7 PET CZ CAP 0.100000 12.0110 0 7325 AL 7 PET C2 CL 0.630000 12.0110 0 7326 AL 7 PET O21 OBL -0.520000 15.9990 0 7327 AL 7 PET O22 OSL -0.340000 15.9990 0 7328 AL 7 PET C4 CTL2 -0.050000 12.0110 0 7329 AL 7 PET H41 HAL2 0.090000 1.0080 0 7330 AL 7 PET H42 HAL2 0.090000 1.0080 0 7331 AL 8 PET CD1 CAP -0.115000 12.0110 0 7332 AL 8 PET HD1 HP 0.115000 1.0080 0 7333 AL 8 PET CE1 CAP -0.115000 12.0110 0 7334 AL 8 PET HE1 HP 0.115000 1.0080 0 7335 AL 8 PET CD2 CAP -0.115000 12.0110 0 7336 AL 8 PET HD2 HP 0.115000 1.0080 0 7337 AL 8 PET CE2 CAP -0.115000 12.0110 0 7338 AL 8 PET HE2 HP 0.115000 1.0080 0 7339 AL 8 PET CG CAP 0.100000 12.0110 0 7340 AL 8 PET C1 CL 0.630000 12.0110 0 7341 AL 8 PET O11 OBL -0.520000 15.9990 0 7342 AL 8 PET O12 OSL -0.340000 15.9990 0 7343 AL 8 PET C3 CTL2 -0.050000 12.0110 0 7344 AL 8 PET H31 HAL2 0.090000 1.0080 0 7345 AL 8 PET H32 HAL2 0.090000 1.0080 0 7346 AL 8 PET CZ CAP 0.100000 12.0110 0 7347 AL 8 PET C2 CL 0.630000 12.0110 0 7348 AL 8 PET O21 OBL -0.520000 15.9990 0 7349 AL 8 PET O22 OSL -0.340000 15.9990 0 7350 AL 8 PET C4 CTL2 -0.050000 12.0110 0 7351 AL 8 PET H41 HAL2 0.090000 1.0080 0 7352 AL 8 PET H42 HAL2 0.090000 1.0080 0 7353 AL 9 PET C1 CD 0.750000 12.0110 0 7354 AL 9 PET O11 OB -0.550000 15.9990 0 7355 AL 9 PET O12 OH1 -0.610000 15.9990 0 7356 AL 9 PET CG CAP -0.030000 12.0110 0 7357 AL 9 PET H12 H 0.440000 1.0080 0 7358 AL 9 PET CD1 CAP -0.115000 12.0110 0 7359 AL 9 PET HD1 HP 0.115000 1.0080 0 7360 AL 9 PET CE1 CAP -0.115000 12.0110 0 7361 AL 9 PET HE1 HP 0.115000 1.0080 0 7362 AL 9 PET CD2 CAP -0.115000 12.0110 0 7363 AL 9 PET HD2 HP 0.115000 1.0080 0 7364 AL 9 PET CE2 CAP -0.115000 12.0110 0 7365 AL 9 PET HE2 HP 0.115000 1.0080 0 7366 AL 9 PET CZ CAP 0.100000 12.0110 0 7367 AL 9 PET C2 CL 0.630000 12.0110 0 7368 AL 9 PET O21 OBL -0.520000 15.9990 0 7369 AL 9 PET O22 OSL -0.340000 15.9990 0 7370 AL 9 PET C4 CTL2 -0.050000 12.0110 0 7371 AL 9 PET H41 HAL2 0.090000 1.0080 0 7372 AL 9 PET H42 HAL2 0.090000 1.0080 0 7373 AM 1 PET C2 CD 0.750000 12.0110 0 7374 AM 1 PET O21 OB -0.550000 15.9990 0 7375 AM 1 PET O22 OH1 -0.610000 15.9990 0 7376 AM 1 PET CZ CAP -0.030000 12.0110 0 7377 AM 1 PET H22 H 0.440000 1.0080 0 7378 AM 1 PET CD1 CAP -0.115000 12.0110 0 7379 AM 1 PET HD1 HP 0.115000 1.0080 0 7380 AM 1 PET CE1 CAP -0.115000 12.0110 0 7381 AM 1 PET HE1 HP 0.115000 1.0080 0 7382 AM 1 PET CD2 CAP -0.115000 12.0110 0 7383 AM 1 PET HD2 HP 0.115000 1.0080 0 7384 AM 1 PET CE2 CAP -0.115000 12.0110 0 7385 AM 1 PET HE2 HP 0.115000 1.0080 0 7386 AM 1 PET CG CAP 0.100000 12.0110 0 7387 AM 1 PET C1 CL 0.630000 12.0110 0 7388 AM 1 PET O11 OBL -0.520000 15.9990 0 7389 AM 1 PET O12 OSL -0.340000 15.9990 0 7390 AM 1 PET C3 CTL2 -0.050000 12.0110 0 7391 AM 1 PET H31 HAL2 0.090000 1.0080 0 7392 AM 1 PET H32 HAL2 0.090000 1.0080 0 7393 AM 2 PET CD1 CAP -0.115000 12.0110 0 7394 AM 2 PET HD1 HP 0.115000 1.0080 0 7395 AM 2 PET CE1 CAP -0.115000 12.0110 0 7396 AM 2 PET HE1 HP 0.115000 1.0080 0 7397 AM 2 PET CD2 CAP -0.115000 12.0110 0 7398 AM 2 PET HD2 HP 0.115000 1.0080 0 7399 AM 2 PET CE2 CAP -0.115000 12.0110 0 7400 AM 2 PET HE2 HP 0.115000 1.0080 0 7401 AM 2 PET CG CAP 0.100000 12.0110 0 7402 AM 2 PET C1 CL 0.630000 12.0110 0 7403 AM 2 PET O11 OBL -0.520000 15.9990 0 7404 AM 2 PET O12 OSL -0.340000 15.9990 0 7405 AM 2 PET C3 CTL2 -0.050000 12.0110 0 7406 AM 2 PET H31 HAL2 0.090000 1.0080 0 7407 AM 2 PET H32 HAL2 0.090000 1.0080 0 7408 AM 2 PET CZ CAP 0.100000 12.0110 0 7409 AM 2 PET C2 CL 0.630000 12.0110 0 7410 AM 2 PET O21 OBL -0.520000 15.9990 0 7411 AM 2 PET O22 OSL -0.340000 15.9990 0 7412 AM 2 PET C4 CTL2 -0.050000 12.0110 0 7413 AM 2 PET H41 HAL2 0.090000 1.0080 0 7414 AM 2 PET H42 HAL2 0.090000 1.0080 0 7415 AM 3 PET CD1 CAP -0.115000 12.0110 0 7416 AM 3 PET HD1 HP 0.115000 1.0080 0 7417 AM 3 PET CE1 CAP -0.115000 12.0110 0 7418 AM 3 PET HE1 HP 0.115000 1.0080 0 7419 AM 3 PET CD2 CAP -0.115000 12.0110 0 7420 AM 3 PET HD2 HP 0.115000 1.0080 0 7421 AM 3 PET CE2 CAP -0.115000 12.0110 0 7422 AM 3 PET HE2 HP 0.115000 1.0080 0 7423 AM 3 PET CG CAP 0.100000 12.0110 0 7424 AM 3 PET C1 CL 0.630000 12.0110 0 7425 AM 3 PET O11 OBL -0.520000 15.9990 0 7426 AM 3 PET O12 OSL -0.340000 15.9990 0 7427 AM 3 PET C3 CTL2 -0.050000 12.0110 0 7428 AM 3 PET H31 HAL2 0.090000 1.0080 0 7429 AM 3 PET H32 HAL2 0.090000 1.0080 0 7430 AM 3 PET CZ CAP 0.100000 12.0110 0 7431 AM 3 PET C2 CL 0.630000 12.0110 0 7432 AM 3 PET O21 OBL -0.520000 15.9990 0 7433 AM 3 PET O22 OSL -0.340000 15.9990 0 7434 AM 3 PET C4 CTL2 -0.050000 12.0110 0 7435 AM 3 PET H41 HAL2 0.090000 1.0080 0 7436 AM 3 PET H42 HAL2 0.090000 1.0080 0 7437 AM 4 PET CD1 CAP -0.115000 12.0110 0 7438 AM 4 PET HD1 HP 0.115000 1.0080 0 7439 AM 4 PET CE1 CAP -0.115000 12.0110 0 7440 AM 4 PET HE1 HP 0.115000 1.0080 0 7441 AM 4 PET CD2 CAP -0.115000 12.0110 0 7442 AM 4 PET HD2 HP 0.115000 1.0080 0 7443 AM 4 PET CE2 CAP -0.115000 12.0110 0 7444 AM 4 PET HE2 HP 0.115000 1.0080 0 7445 AM 4 PET CG CAP 0.100000 12.0110 0 7446 AM 4 PET C1 CL 0.630000 12.0110 0 7447 AM 4 PET O11 OBL -0.520000 15.9990 0 7448 AM 4 PET O12 OSL -0.340000 15.9990 0 7449 AM 4 PET C3 CTL2 -0.050000 12.0110 0 7450 AM 4 PET H31 HAL2 0.090000 1.0080 0 7451 AM 4 PET H32 HAL2 0.090000 1.0080 0 7452 AM 4 PET CZ CAP 0.100000 12.0110 0 7453 AM 4 PET C2 CL 0.630000 12.0110 0 7454 AM 4 PET O21 OBL -0.520000 15.9990 0 7455 AM 4 PET O22 OSL -0.340000 15.9990 0 7456 AM 4 PET C4 CTL2 -0.050000 12.0110 0 7457 AM 4 PET H41 HAL2 0.090000 1.0080 0 7458 AM 4 PET H42 HAL2 0.090000 1.0080 0 7459 AM 5 PET CD1 CAP -0.115000 12.0110 0 7460 AM 5 PET HD1 HP 0.115000 1.0080 0 7461 AM 5 PET CE1 CAP -0.115000 12.0110 0 7462 AM 5 PET HE1 HP 0.115000 1.0080 0 7463 AM 5 PET CD2 CAP -0.115000 12.0110 0 7464 AM 5 PET HD2 HP 0.115000 1.0080 0 7465 AM 5 PET CE2 CAP -0.115000 12.0110 0 7466 AM 5 PET HE2 HP 0.115000 1.0080 0 7467 AM 5 PET CG CAP 0.100000 12.0110 0 7468 AM 5 PET C1 CL 0.630000 12.0110 0 7469 AM 5 PET O11 OBL -0.520000 15.9990 0 7470 AM 5 PET O12 OSL -0.340000 15.9990 0 7471 AM 5 PET C3 CTL2 -0.050000 12.0110 0 7472 AM 5 PET H31 HAL2 0.090000 1.0080 0 7473 AM 5 PET H32 HAL2 0.090000 1.0080 0 7474 AM 5 PET CZ CAP 0.100000 12.0110 0 7475 AM 5 PET C2 CL 0.630000 12.0110 0 7476 AM 5 PET O21 OBL -0.520000 15.9990 0 7477 AM 5 PET O22 OSL -0.340000 15.9990 0 7478 AM 5 PET C4 CTL2 -0.050000 12.0110 0 7479 AM 5 PET H41 HAL2 0.090000 1.0080 0 7480 AM 5 PET H42 HAL2 0.090000 1.0080 0 7481 AM 6 PET CD1 CAP -0.115000 12.0110 0 7482 AM 6 PET HD1 HP 0.115000 1.0080 0 7483 AM 6 PET CE1 CAP -0.115000 12.0110 0 7484 AM 6 PET HE1 HP 0.115000 1.0080 0 7485 AM 6 PET CD2 CAP -0.115000 12.0110 0 7486 AM 6 PET HD2 HP 0.115000 1.0080 0 7487 AM 6 PET CE2 CAP -0.115000 12.0110 0 7488 AM 6 PET HE2 HP 0.115000 1.0080 0 7489 AM 6 PET CG CAP 0.100000 12.0110 0 7490 AM 6 PET C1 CL 0.630000 12.0110 0 7491 AM 6 PET O11 OBL -0.520000 15.9990 0 7492 AM 6 PET O12 OSL -0.340000 15.9990 0 7493 AM 6 PET C3 CTL2 -0.050000 12.0110 0 7494 AM 6 PET H31 HAL2 0.090000 1.0080 0 7495 AM 6 PET H32 HAL2 0.090000 1.0080 0 7496 AM 6 PET CZ CAP 0.100000 12.0110 0 7497 AM 6 PET C2 CL 0.630000 12.0110 0 7498 AM 6 PET O21 OBL -0.520000 15.9990 0 7499 AM 6 PET O22 OSL -0.340000 15.9990 0 7500 AM 6 PET C4 CTL2 -0.050000 12.0110 0 7501 AM 6 PET H41 HAL2 0.090000 1.0080 0 7502 AM 6 PET H42 HAL2 0.090000 1.0080 0 7503 AM 7 PET CD1 CAP -0.115000 12.0110 0 7504 AM 7 PET HD1 HP 0.115000 1.0080 0 7505 AM 7 PET CE1 CAP -0.115000 12.0110 0 7506 AM 7 PET HE1 HP 0.115000 1.0080 0 7507 AM 7 PET CD2 CAP -0.115000 12.0110 0 7508 AM 7 PET HD2 HP 0.115000 1.0080 0 7509 AM 7 PET CE2 CAP -0.115000 12.0110 0 7510 AM 7 PET HE2 HP 0.115000 1.0080 0 7511 AM 7 PET CG CAP 0.100000 12.0110 0 7512 AM 7 PET C1 CL 0.630000 12.0110 0 7513 AM 7 PET O11 OBL -0.520000 15.9990 0 7514 AM 7 PET O12 OSL -0.340000 15.9990 0 7515 AM 7 PET C3 CTL2 -0.050000 12.0110 0 7516 AM 7 PET H31 HAL2 0.090000 1.0080 0 7517 AM 7 PET H32 HAL2 0.090000 1.0080 0 7518 AM 7 PET CZ CAP 0.100000 12.0110 0 7519 AM 7 PET C2 CL 0.630000 12.0110 0 7520 AM 7 PET O21 OBL -0.520000 15.9990 0 7521 AM 7 PET O22 OSL -0.340000 15.9990 0 7522 AM 7 PET C4 CTL2 -0.050000 12.0110 0 7523 AM 7 PET H41 HAL2 0.090000 1.0080 0 7524 AM 7 PET H42 HAL2 0.090000 1.0080 0 7525 AM 8 PET CD1 CAP -0.115000 12.0110 0 7526 AM 8 PET HD1 HP 0.115000 1.0080 0 7527 AM 8 PET CE1 CAP -0.115000 12.0110 0 7528 AM 8 PET HE1 HP 0.115000 1.0080 0 7529 AM 8 PET CD2 CAP -0.115000 12.0110 0 7530 AM 8 PET HD2 HP 0.115000 1.0080 0 7531 AM 8 PET CE2 CAP -0.115000 12.0110 0 7532 AM 8 PET HE2 HP 0.115000 1.0080 0 7533 AM 8 PET CG CAP 0.100000 12.0110 0 7534 AM 8 PET C1 CL 0.630000 12.0110 0 7535 AM 8 PET O11 OBL -0.520000 15.9990 0 7536 AM 8 PET O12 OSL -0.340000 15.9990 0 7537 AM 8 PET C3 CTL2 -0.050000 12.0110 0 7538 AM 8 PET H31 HAL2 0.090000 1.0080 0 7539 AM 8 PET H32 HAL2 0.090000 1.0080 0 7540 AM 8 PET CZ CAP 0.100000 12.0110 0 7541 AM 8 PET C2 CL 0.630000 12.0110 0 7542 AM 8 PET O21 OBL -0.520000 15.9990 0 7543 AM 8 PET O22 OSL -0.340000 15.9990 0 7544 AM 8 PET C4 CTL2 -0.050000 12.0110 0 7545 AM 8 PET H41 HAL2 0.090000 1.0080 0 7546 AM 8 PET H42 HAL2 0.090000 1.0080 0 7547 AM 9 PET C1 CD 0.750000 12.0110 0 7548 AM 9 PET O11 OB -0.550000 15.9990 0 7549 AM 9 PET O12 OH1 -0.610000 15.9990 0 7550 AM 9 PET CG CAP -0.030000 12.0110 0 7551 AM 9 PET H12 H 0.440000 1.0080 0 7552 AM 9 PET CD1 CAP -0.115000 12.0110 0 7553 AM 9 PET HD1 HP 0.115000 1.0080 0 7554 AM 9 PET CE1 CAP -0.115000 12.0110 0 7555 AM 9 PET HE1 HP 0.115000 1.0080 0 7556 AM 9 PET CD2 CAP -0.115000 12.0110 0 7557 AM 9 PET HD2 HP 0.115000 1.0080 0 7558 AM 9 PET CE2 CAP -0.115000 12.0110 0 7559 AM 9 PET HE2 HP 0.115000 1.0080 0 7560 AM 9 PET CZ CAP 0.100000 12.0110 0 7561 AM 9 PET C2 CL 0.630000 12.0110 0 7562 AM 9 PET O21 OBL -0.520000 15.9990 0 7563 AM 9 PET O22 OSL -0.340000 15.9990 0 7564 AM 9 PET C4 CTL2 -0.050000 12.0110 0 7565 AM 9 PET H41 HAL2 0.090000 1.0080 0 7566 AM 9 PET H42 HAL2 0.090000 1.0080 0 7567 AN 1 PET C2 CD 0.750000 12.0110 0 7568 AN 1 PET O21 OB -0.550000 15.9990 0 7569 AN 1 PET O22 OH1 -0.610000 15.9990 0 7570 AN 1 PET CZ CAP -0.030000 12.0110 0 7571 AN 1 PET H22 H 0.440000 1.0080 0 7572 AN 1 PET CD1 CAP -0.115000 12.0110 0 7573 AN 1 PET HD1 HP 0.115000 1.0080 0 7574 AN 1 PET CE1 CAP -0.115000 12.0110 0 7575 AN 1 PET HE1 HP 0.115000 1.0080 0 7576 AN 1 PET CD2 CAP -0.115000 12.0110 0 7577 AN 1 PET HD2 HP 0.115000 1.0080 0 7578 AN 1 PET CE2 CAP -0.115000 12.0110 0 7579 AN 1 PET HE2 HP 0.115000 1.0080 0 7580 AN 1 PET CG CAP 0.100000 12.0110 0 7581 AN 1 PET C1 CL 0.630000 12.0110 0 7582 AN 1 PET O11 OBL -0.520000 15.9990 0 7583 AN 1 PET O12 OSL -0.340000 15.9990 0 7584 AN 1 PET C3 CTL2 -0.050000 12.0110 0 7585 AN 1 PET H31 HAL2 0.090000 1.0080 0 7586 AN 1 PET H32 HAL2 0.090000 1.0080 0 7587 AN 2 PET CD1 CAP -0.115000 12.0110 0 7588 AN 2 PET HD1 HP 0.115000 1.0080 0 7589 AN 2 PET CE1 CAP -0.115000 12.0110 0 7590 AN 2 PET HE1 HP 0.115000 1.0080 0 7591 AN 2 PET CD2 CAP -0.115000 12.0110 0 7592 AN 2 PET HD2 HP 0.115000 1.0080 0 7593 AN 2 PET CE2 CAP -0.115000 12.0110 0 7594 AN 2 PET HE2 HP 0.115000 1.0080 0 7595 AN 2 PET CG CAP 0.100000 12.0110 0 7596 AN 2 PET C1 CL 0.630000 12.0110 0 7597 AN 2 PET O11 OBL -0.520000 15.9990 0 7598 AN 2 PET O12 OSL -0.340000 15.9990 0 7599 AN 2 PET C3 CTL2 -0.050000 12.0110 0 7600 AN 2 PET H31 HAL2 0.090000 1.0080 0 7601 AN 2 PET H32 HAL2 0.090000 1.0080 0 7602 AN 2 PET CZ CAP 0.100000 12.0110 0 7603 AN 2 PET C2 CL 0.630000 12.0110 0 7604 AN 2 PET O21 OBL -0.520000 15.9990 0 7605 AN 2 PET O22 OSL -0.340000 15.9990 0 7606 AN 2 PET C4 CTL2 -0.050000 12.0110 0 7607 AN 2 PET H41 HAL2 0.090000 1.0080 0 7608 AN 2 PET H42 HAL2 0.090000 1.0080 0 7609 AN 3 PET CD1 CAP -0.115000 12.0110 0 7610 AN 3 PET HD1 HP 0.115000 1.0080 0 7611 AN 3 PET CE1 CAP -0.115000 12.0110 0 7612 AN 3 PET HE1 HP 0.115000 1.0080 0 7613 AN 3 PET CD2 CAP -0.115000 12.0110 0 7614 AN 3 PET HD2 HP 0.115000 1.0080 0 7615 AN 3 PET CE2 CAP -0.115000 12.0110 0 7616 AN 3 PET HE2 HP 0.115000 1.0080 0 7617 AN 3 PET CG CAP 0.100000 12.0110 0 7618 AN 3 PET C1 CL 0.630000 12.0110 0 7619 AN 3 PET O11 OBL -0.520000 15.9990 0 7620 AN 3 PET O12 OSL -0.340000 15.9990 0 7621 AN 3 PET C3 CTL2 -0.050000 12.0110 0 7622 AN 3 PET H31 HAL2 0.090000 1.0080 0 7623 AN 3 PET H32 HAL2 0.090000 1.0080 0 7624 AN 3 PET CZ CAP 0.100000 12.0110 0 7625 AN 3 PET C2 CL 0.630000 12.0110 0 7626 AN 3 PET O21 OBL -0.520000 15.9990 0 7627 AN 3 PET O22 OSL -0.340000 15.9990 0 7628 AN 3 PET C4 CTL2 -0.050000 12.0110 0 7629 AN 3 PET H41 HAL2 0.090000 1.0080 0 7630 AN 3 PET H42 HAL2 0.090000 1.0080 0 7631 AN 4 PET CD1 CAP -0.115000 12.0110 0 7632 AN 4 PET HD1 HP 0.115000 1.0080 0 7633 AN 4 PET CE1 CAP -0.115000 12.0110 0 7634 AN 4 PET HE1 HP 0.115000 1.0080 0 7635 AN 4 PET CD2 CAP -0.115000 12.0110 0 7636 AN 4 PET HD2 HP 0.115000 1.0080 0 7637 AN 4 PET CE2 CAP -0.115000 12.0110 0 7638 AN 4 PET HE2 HP 0.115000 1.0080 0 7639 AN 4 PET CG CAP 0.100000 12.0110 0 7640 AN 4 PET C1 CL 0.630000 12.0110 0 7641 AN 4 PET O11 OBL -0.520000 15.9990 0 7642 AN 4 PET O12 OSL -0.340000 15.9990 0 7643 AN 4 PET C3 CTL2 -0.050000 12.0110 0 7644 AN 4 PET H31 HAL2 0.090000 1.0080 0 7645 AN 4 PET H32 HAL2 0.090000 1.0080 0 7646 AN 4 PET CZ CAP 0.100000 12.0110 0 7647 AN 4 PET C2 CL 0.630000 12.0110 0 7648 AN 4 PET O21 OBL -0.520000 15.9990 0 7649 AN 4 PET O22 OSL -0.340000 15.9990 0 7650 AN 4 PET C4 CTL2 -0.050000 12.0110 0 7651 AN 4 PET H41 HAL2 0.090000 1.0080 0 7652 AN 4 PET H42 HAL2 0.090000 1.0080 0 7653 AN 5 PET CD1 CAP -0.115000 12.0110 0 7654 AN 5 PET HD1 HP 0.115000 1.0080 0 7655 AN 5 PET CE1 CAP -0.115000 12.0110 0 7656 AN 5 PET HE1 HP 0.115000 1.0080 0 7657 AN 5 PET CD2 CAP -0.115000 12.0110 0 7658 AN 5 PET HD2 HP 0.115000 1.0080 0 7659 AN 5 PET CE2 CAP -0.115000 12.0110 0 7660 AN 5 PET HE2 HP 0.115000 1.0080 0 7661 AN 5 PET CG CAP 0.100000 12.0110 0 7662 AN 5 PET C1 CL 0.630000 12.0110 0 7663 AN 5 PET O11 OBL -0.520000 15.9990 0 7664 AN 5 PET O12 OSL -0.340000 15.9990 0 7665 AN 5 PET C3 CTL2 -0.050000 12.0110 0 7666 AN 5 PET H31 HAL2 0.090000 1.0080 0 7667 AN 5 PET H32 HAL2 0.090000 1.0080 0 7668 AN 5 PET CZ CAP 0.100000 12.0110 0 7669 AN 5 PET C2 CL 0.630000 12.0110 0 7670 AN 5 PET O21 OBL -0.520000 15.9990 0 7671 AN 5 PET O22 OSL -0.340000 15.9990 0 7672 AN 5 PET C4 CTL2 -0.050000 12.0110 0 7673 AN 5 PET H41 HAL2 0.090000 1.0080 0 7674 AN 5 PET H42 HAL2 0.090000 1.0080 0 7675 AN 6 PET CD1 CAP -0.115000 12.0110 0 7676 AN 6 PET HD1 HP 0.115000 1.0080 0 7677 AN 6 PET CE1 CAP -0.115000 12.0110 0 7678 AN 6 PET HE1 HP 0.115000 1.0080 0 7679 AN 6 PET CD2 CAP -0.115000 12.0110 0 7680 AN 6 PET HD2 HP 0.115000 1.0080 0 7681 AN 6 PET CE2 CAP -0.115000 12.0110 0 7682 AN 6 PET HE2 HP 0.115000 1.0080 0 7683 AN 6 PET CG CAP 0.100000 12.0110 0 7684 AN 6 PET C1 CL 0.630000 12.0110 0 7685 AN 6 PET O11 OBL -0.520000 15.9990 0 7686 AN 6 PET O12 OSL -0.340000 15.9990 0 7687 AN 6 PET C3 CTL2 -0.050000 12.0110 0 7688 AN 6 PET H31 HAL2 0.090000 1.0080 0 7689 AN 6 PET H32 HAL2 0.090000 1.0080 0 7690 AN 6 PET CZ CAP 0.100000 12.0110 0 7691 AN 6 PET C2 CL 0.630000 12.0110 0 7692 AN 6 PET O21 OBL -0.520000 15.9990 0 7693 AN 6 PET O22 OSL -0.340000 15.9990 0 7694 AN 6 PET C4 CTL2 -0.050000 12.0110 0 7695 AN 6 PET H41 HAL2 0.090000 1.0080 0 7696 AN 6 PET H42 HAL2 0.090000 1.0080 0 7697 AN 7 PET CD1 CAP -0.115000 12.0110 0 7698 AN 7 PET HD1 HP 0.115000 1.0080 0 7699 AN 7 PET CE1 CAP -0.115000 12.0110 0 7700 AN 7 PET HE1 HP 0.115000 1.0080 0 7701 AN 7 PET CD2 CAP -0.115000 12.0110 0 7702 AN 7 PET HD2 HP 0.115000 1.0080 0 7703 AN 7 PET CE2 CAP -0.115000 12.0110 0 7704 AN 7 PET HE2 HP 0.115000 1.0080 0 7705 AN 7 PET CG CAP 0.100000 12.0110 0 7706 AN 7 PET C1 CL 0.630000 12.0110 0 7707 AN 7 PET O11 OBL -0.520000 15.9990 0 7708 AN 7 PET O12 OSL -0.340000 15.9990 0 7709 AN 7 PET C3 CTL2 -0.050000 12.0110 0 7710 AN 7 PET H31 HAL2 0.090000 1.0080 0 7711 AN 7 PET H32 HAL2 0.090000 1.0080 0 7712 AN 7 PET CZ CAP 0.100000 12.0110 0 7713 AN 7 PET C2 CL 0.630000 12.0110 0 7714 AN 7 PET O21 OBL -0.520000 15.9990 0 7715 AN 7 PET O22 OSL -0.340000 15.9990 0 7716 AN 7 PET C4 CTL2 -0.050000 12.0110 0 7717 AN 7 PET H41 HAL2 0.090000 1.0080 0 7718 AN 7 PET H42 HAL2 0.090000 1.0080 0 7719 AN 8 PET CD1 CAP -0.115000 12.0110 0 7720 AN 8 PET HD1 HP 0.115000 1.0080 0 7721 AN 8 PET CE1 CAP -0.115000 12.0110 0 7722 AN 8 PET HE1 HP 0.115000 1.0080 0 7723 AN 8 PET CD2 CAP -0.115000 12.0110 0 7724 AN 8 PET HD2 HP 0.115000 1.0080 0 7725 AN 8 PET CE2 CAP -0.115000 12.0110 0 7726 AN 8 PET HE2 HP 0.115000 1.0080 0 7727 AN 8 PET CG CAP 0.100000 12.0110 0 7728 AN 8 PET C1 CL 0.630000 12.0110 0 7729 AN 8 PET O11 OBL -0.520000 15.9990 0 7730 AN 8 PET O12 OSL -0.340000 15.9990 0 7731 AN 8 PET C3 CTL2 -0.050000 12.0110 0 7732 AN 8 PET H31 HAL2 0.090000 1.0080 0 7733 AN 8 PET H32 HAL2 0.090000 1.0080 0 7734 AN 8 PET CZ CAP 0.100000 12.0110 0 7735 AN 8 PET C2 CL 0.630000 12.0110 0 7736 AN 8 PET O21 OBL -0.520000 15.9990 0 7737 AN 8 PET O22 OSL -0.340000 15.9990 0 7738 AN 8 PET C4 CTL2 -0.050000 12.0110 0 7739 AN 8 PET H41 HAL2 0.090000 1.0080 0 7740 AN 8 PET H42 HAL2 0.090000 1.0080 0 7741 AN 9 PET C1 CD 0.750000 12.0110 0 7742 AN 9 PET O11 OB -0.550000 15.9990 0 7743 AN 9 PET O12 OH1 -0.610000 15.9990 0 7744 AN 9 PET CG CAP -0.030000 12.0110 0 7745 AN 9 PET H12 H 0.440000 1.0080 0 7746 AN 9 PET CD1 CAP -0.115000 12.0110 0 7747 AN 9 PET HD1 HP 0.115000 1.0080 0 7748 AN 9 PET CE1 CAP -0.115000 12.0110 0 7749 AN 9 PET HE1 HP 0.115000 1.0080 0 7750 AN 9 PET CD2 CAP -0.115000 12.0110 0 7751 AN 9 PET HD2 HP 0.115000 1.0080 0 7752 AN 9 PET CE2 CAP -0.115000 12.0110 0 7753 AN 9 PET HE2 HP 0.115000 1.0080 0 7754 AN 9 PET CZ CAP 0.100000 12.0110 0 7755 AN 9 PET C2 CL 0.630000 12.0110 0 7756 AN 9 PET O21 OBL -0.520000 15.9990 0 7757 AN 9 PET O22 OSL -0.340000 15.9990 0 7758 AN 9 PET C4 CTL2 -0.050000 12.0110 0 7759 AN 9 PET H41 HAL2 0.090000 1.0080 0 7760 AN 9 PET H42 HAL2 0.090000 1.0080 0 7761 AO 1 PET C2 CD 0.750000 12.0110 0 7762 AO 1 PET O21 OB -0.550000 15.9990 0 7763 AO 1 PET O22 OH1 -0.610000 15.9990 0 7764 AO 1 PET CZ CAP -0.030000 12.0110 0 7765 AO 1 PET H22 H 0.440000 1.0080 0 7766 AO 1 PET CD1 CAP -0.115000 12.0110 0 7767 AO 1 PET HD1 HP 0.115000 1.0080 0 7768 AO 1 PET CE1 CAP -0.115000 12.0110 0 7769 AO 1 PET HE1 HP 0.115000 1.0080 0 7770 AO 1 PET CD2 CAP -0.115000 12.0110 0 7771 AO 1 PET HD2 HP 0.115000 1.0080 0 7772 AO 1 PET CE2 CAP -0.115000 12.0110 0 7773 AO 1 PET HE2 HP 0.115000 1.0080 0 7774 AO 1 PET CG CAP 0.100000 12.0110 0 7775 AO 1 PET C1 CL 0.630000 12.0110 0 7776 AO 1 PET O11 OBL -0.520000 15.9990 0 7777 AO 1 PET O12 OSL -0.340000 15.9990 0 7778 AO 1 PET C3 CTL2 -0.050000 12.0110 0 7779 AO 1 PET H31 HAL2 0.090000 1.0080 0 7780 AO 1 PET H32 HAL2 0.090000 1.0080 0 7781 AO 2 PET CD1 CAP -0.115000 12.0110 0 7782 AO 2 PET HD1 HP 0.115000 1.0080 0 7783 AO 2 PET CE1 CAP -0.115000 12.0110 0 7784 AO 2 PET HE1 HP 0.115000 1.0080 0 7785 AO 2 PET CD2 CAP -0.115000 12.0110 0 7786 AO 2 PET HD2 HP 0.115000 1.0080 0 7787 AO 2 PET CE2 CAP -0.115000 12.0110 0 7788 AO 2 PET HE2 HP 0.115000 1.0080 0 7789 AO 2 PET CG CAP 0.100000 12.0110 0 7790 AO 2 PET C1 CL 0.630000 12.0110 0 7791 AO 2 PET O11 OBL -0.520000 15.9990 0 7792 AO 2 PET O12 OSL -0.340000 15.9990 0 7793 AO 2 PET C3 CTL2 -0.050000 12.0110 0 7794 AO 2 PET H31 HAL2 0.090000 1.0080 0 7795 AO 2 PET H32 HAL2 0.090000 1.0080 0 7796 AO 2 PET CZ CAP 0.100000 12.0110 0 7797 AO 2 PET C2 CL 0.630000 12.0110 0 7798 AO 2 PET O21 OBL -0.520000 15.9990 0 7799 AO 2 PET O22 OSL -0.340000 15.9990 0 7800 AO 2 PET C4 CTL2 -0.050000 12.0110 0 7801 AO 2 PET H41 HAL2 0.090000 1.0080 0 7802 AO 2 PET H42 HAL2 0.090000 1.0080 0 7803 AO 3 PET CD1 CAP -0.115000 12.0110 0 7804 AO 3 PET HD1 HP 0.115000 1.0080 0 7805 AO 3 PET CE1 CAP -0.115000 12.0110 0 7806 AO 3 PET HE1 HP 0.115000 1.0080 0 7807 AO 3 PET CD2 CAP -0.115000 12.0110 0 7808 AO 3 PET HD2 HP 0.115000 1.0080 0 7809 AO 3 PET CE2 CAP -0.115000 12.0110 0 7810 AO 3 PET HE2 HP 0.115000 1.0080 0 7811 AO 3 PET CG CAP 0.100000 12.0110 0 7812 AO 3 PET C1 CL 0.630000 12.0110 0 7813 AO 3 PET O11 OBL -0.520000 15.9990 0 7814 AO 3 PET O12 OSL -0.340000 15.9990 0 7815 AO 3 PET C3 CTL2 -0.050000 12.0110 0 7816 AO 3 PET H31 HAL2 0.090000 1.0080 0 7817 AO 3 PET H32 HAL2 0.090000 1.0080 0 7818 AO 3 PET CZ CAP 0.100000 12.0110 0 7819 AO 3 PET C2 CL 0.630000 12.0110 0 7820 AO 3 PET O21 OBL -0.520000 15.9990 0 7821 AO 3 PET O22 OSL -0.340000 15.9990 0 7822 AO 3 PET C4 CTL2 -0.050000 12.0110 0 7823 AO 3 PET H41 HAL2 0.090000 1.0080 0 7824 AO 3 PET H42 HAL2 0.090000 1.0080 0 7825 AO 4 PET CD1 CAP -0.115000 12.0110 0 7826 AO 4 PET HD1 HP 0.115000 1.0080 0 7827 AO 4 PET CE1 CAP -0.115000 12.0110 0 7828 AO 4 PET HE1 HP 0.115000 1.0080 0 7829 AO 4 PET CD2 CAP -0.115000 12.0110 0 7830 AO 4 PET HD2 HP 0.115000 1.0080 0 7831 AO 4 PET CE2 CAP -0.115000 12.0110 0 7832 AO 4 PET HE2 HP 0.115000 1.0080 0 7833 AO 4 PET CG CAP 0.100000 12.0110 0 7834 AO 4 PET C1 CL 0.630000 12.0110 0 7835 AO 4 PET O11 OBL -0.520000 15.9990 0 7836 AO 4 PET O12 OSL -0.340000 15.9990 0 7837 AO 4 PET C3 CTL2 -0.050000 12.0110 0 7838 AO 4 PET H31 HAL2 0.090000 1.0080 0 7839 AO 4 PET H32 HAL2 0.090000 1.0080 0 7840 AO 4 PET CZ CAP 0.100000 12.0110 0 7841 AO 4 PET C2 CL 0.630000 12.0110 0 7842 AO 4 PET O21 OBL -0.520000 15.9990 0 7843 AO 4 PET O22 OSL -0.340000 15.9990 0 7844 AO 4 PET C4 CTL2 -0.050000 12.0110 0 7845 AO 4 PET H41 HAL2 0.090000 1.0080 0 7846 AO 4 PET H42 HAL2 0.090000 1.0080 0 7847 AO 5 PET CD1 CAP -0.115000 12.0110 0 7848 AO 5 PET HD1 HP 0.115000 1.0080 0 7849 AO 5 PET CE1 CAP -0.115000 12.0110 0 7850 AO 5 PET HE1 HP 0.115000 1.0080 0 7851 AO 5 PET CD2 CAP -0.115000 12.0110 0 7852 AO 5 PET HD2 HP 0.115000 1.0080 0 7853 AO 5 PET CE2 CAP -0.115000 12.0110 0 7854 AO 5 PET HE2 HP 0.115000 1.0080 0 7855 AO 5 PET CG CAP 0.100000 12.0110 0 7856 AO 5 PET C1 CL 0.630000 12.0110 0 7857 AO 5 PET O11 OBL -0.520000 15.9990 0 7858 AO 5 PET O12 OSL -0.340000 15.9990 0 7859 AO 5 PET C3 CTL2 -0.050000 12.0110 0 7860 AO 5 PET H31 HAL2 0.090000 1.0080 0 7861 AO 5 PET H32 HAL2 0.090000 1.0080 0 7862 AO 5 PET CZ CAP 0.100000 12.0110 0 7863 AO 5 PET C2 CL 0.630000 12.0110 0 7864 AO 5 PET O21 OBL -0.520000 15.9990 0 7865 AO 5 PET O22 OSL -0.340000 15.9990 0 7866 AO 5 PET C4 CTL2 -0.050000 12.0110 0 7867 AO 5 PET H41 HAL2 0.090000 1.0080 0 7868 AO 5 PET H42 HAL2 0.090000 1.0080 0 7869 AO 6 PET CD1 CAP -0.115000 12.0110 0 7870 AO 6 PET HD1 HP 0.115000 1.0080 0 7871 AO 6 PET CE1 CAP -0.115000 12.0110 0 7872 AO 6 PET HE1 HP 0.115000 1.0080 0 7873 AO 6 PET CD2 CAP -0.115000 12.0110 0 7874 AO 6 PET HD2 HP 0.115000 1.0080 0 7875 AO 6 PET CE2 CAP -0.115000 12.0110 0 7876 AO 6 PET HE2 HP 0.115000 1.0080 0 7877 AO 6 PET CG CAP 0.100000 12.0110 0 7878 AO 6 PET C1 CL 0.630000 12.0110 0 7879 AO 6 PET O11 OBL -0.520000 15.9990 0 7880 AO 6 PET O12 OSL -0.340000 15.9990 0 7881 AO 6 PET C3 CTL2 -0.050000 12.0110 0 7882 AO 6 PET H31 HAL2 0.090000 1.0080 0 7883 AO 6 PET H32 HAL2 0.090000 1.0080 0 7884 AO 6 PET CZ CAP 0.100000 12.0110 0 7885 AO 6 PET C2 CL 0.630000 12.0110 0 7886 AO 6 PET O21 OBL -0.520000 15.9990 0 7887 AO 6 PET O22 OSL -0.340000 15.9990 0 7888 AO 6 PET C4 CTL2 -0.050000 12.0110 0 7889 AO 6 PET H41 HAL2 0.090000 1.0080 0 7890 AO 6 PET H42 HAL2 0.090000 1.0080 0 7891 AO 7 PET CD1 CAP -0.115000 12.0110 0 7892 AO 7 PET HD1 HP 0.115000 1.0080 0 7893 AO 7 PET CE1 CAP -0.115000 12.0110 0 7894 AO 7 PET HE1 HP 0.115000 1.0080 0 7895 AO 7 PET CD2 CAP -0.115000 12.0110 0 7896 AO 7 PET HD2 HP 0.115000 1.0080 0 7897 AO 7 PET CE2 CAP -0.115000 12.0110 0 7898 AO 7 PET HE2 HP 0.115000 1.0080 0 7899 AO 7 PET CG CAP 0.100000 12.0110 0 7900 AO 7 PET C1 CL 0.630000 12.0110 0 7901 AO 7 PET O11 OBL -0.520000 15.9990 0 7902 AO 7 PET O12 OSL -0.340000 15.9990 0 7903 AO 7 PET C3 CTL2 -0.050000 12.0110 0 7904 AO 7 PET H31 HAL2 0.090000 1.0080 0 7905 AO 7 PET H32 HAL2 0.090000 1.0080 0 7906 AO 7 PET CZ CAP 0.100000 12.0110 0 7907 AO 7 PET C2 CL 0.630000 12.0110 0 7908 AO 7 PET O21 OBL -0.520000 15.9990 0 7909 AO 7 PET O22 OSL -0.340000 15.9990 0 7910 AO 7 PET C4 CTL2 -0.050000 12.0110 0 7911 AO 7 PET H41 HAL2 0.090000 1.0080 0 7912 AO 7 PET H42 HAL2 0.090000 1.0080 0 7913 AO 8 PET CD1 CAP -0.115000 12.0110 0 7914 AO 8 PET HD1 HP 0.115000 1.0080 0 7915 AO 8 PET CE1 CAP -0.115000 12.0110 0 7916 AO 8 PET HE1 HP 0.115000 1.0080 0 7917 AO 8 PET CD2 CAP -0.115000 12.0110 0 7918 AO 8 PET HD2 HP 0.115000 1.0080 0 7919 AO 8 PET CE2 CAP -0.115000 12.0110 0 7920 AO 8 PET HE2 HP 0.115000 1.0080 0 7921 AO 8 PET CG CAP 0.100000 12.0110 0 7922 AO 8 PET C1 CL 0.630000 12.0110 0 7923 AO 8 PET O11 OBL -0.520000 15.9990 0 7924 AO 8 PET O12 OSL -0.340000 15.9990 0 7925 AO 8 PET C3 CTL2 -0.050000 12.0110 0 7926 AO 8 PET H31 HAL2 0.090000 1.0080 0 7927 AO 8 PET H32 HAL2 0.090000 1.0080 0 7928 AO 8 PET CZ CAP 0.100000 12.0110 0 7929 AO 8 PET C2 CL 0.630000 12.0110 0 7930 AO 8 PET O21 OBL -0.520000 15.9990 0 7931 AO 8 PET O22 OSL -0.340000 15.9990 0 7932 AO 8 PET C4 CTL2 -0.050000 12.0110 0 7933 AO 8 PET H41 HAL2 0.090000 1.0080 0 7934 AO 8 PET H42 HAL2 0.090000 1.0080 0 7935 AO 9 PET C1 CD 0.750000 12.0110 0 7936 AO 9 PET O11 OB -0.550000 15.9990 0 7937 AO 9 PET O12 OH1 -0.610000 15.9990 0 7938 AO 9 PET CG CAP -0.030000 12.0110 0 7939 AO 9 PET H12 H 0.440000 1.0080 0 7940 AO 9 PET CD1 CAP -0.115000 12.0110 0 7941 AO 9 PET HD1 HP 0.115000 1.0080 0 7942 AO 9 PET CE1 CAP -0.115000 12.0110 0 7943 AO 9 PET HE1 HP 0.115000 1.0080 0 7944 AO 9 PET CD2 CAP -0.115000 12.0110 0 7945 AO 9 PET HD2 HP 0.115000 1.0080 0 7946 AO 9 PET CE2 CAP -0.115000 12.0110 0 7947 AO 9 PET HE2 HP 0.115000 1.0080 0 7948 AO 9 PET CZ CAP 0.100000 12.0110 0 7949 AO 9 PET C2 CL 0.630000 12.0110 0 7950 AO 9 PET O21 OBL -0.520000 15.9990 0 7951 AO 9 PET O22 OSL -0.340000 15.9990 0 7952 AO 9 PET C4 CTL2 -0.050000 12.0110 0 7953 AO 9 PET H41 HAL2 0.090000 1.0080 0 7954 AO 9 PET H42 HAL2 0.090000 1.0080 0 7955 AP 1 PET C2 CD 0.750000 12.0110 0 7956 AP 1 PET O21 OB -0.550000 15.9990 0 7957 AP 1 PET O22 OH1 -0.610000 15.9990 0 7958 AP 1 PET CZ CAP -0.030000 12.0110 0 7959 AP 1 PET H22 H 0.440000 1.0080 0 7960 AP 1 PET CD1 CAP -0.115000 12.0110 0 7961 AP 1 PET HD1 HP 0.115000 1.0080 0 7962 AP 1 PET CE1 CAP -0.115000 12.0110 0 7963 AP 1 PET HE1 HP 0.115000 1.0080 0 7964 AP 1 PET CD2 CAP -0.115000 12.0110 0 7965 AP 1 PET HD2 HP 0.115000 1.0080 0 7966 AP 1 PET CE2 CAP -0.115000 12.0110 0 7967 AP 1 PET HE2 HP 0.115000 1.0080 0 7968 AP 1 PET CG CAP 0.100000 12.0110 0 7969 AP 1 PET C1 CL 0.630000 12.0110 0 7970 AP 1 PET O11 OBL -0.520000 15.9990 0 7971 AP 1 PET O12 OSL -0.340000 15.9990 0 7972 AP 1 PET C3 CTL2 -0.050000 12.0110 0 7973 AP 1 PET H31 HAL2 0.090000 1.0080 0 7974 AP 1 PET H32 HAL2 0.090000 1.0080 0 7975 AP 2 PET CD1 CAP -0.115000 12.0110 0 7976 AP 2 PET HD1 HP 0.115000 1.0080 0 7977 AP 2 PET CE1 CAP -0.115000 12.0110 0 7978 AP 2 PET HE1 HP 0.115000 1.0080 0 7979 AP 2 PET CD2 CAP -0.115000 12.0110 0 7980 AP 2 PET HD2 HP 0.115000 1.0080 0 7981 AP 2 PET CE2 CAP -0.115000 12.0110 0 7982 AP 2 PET HE2 HP 0.115000 1.0080 0 7983 AP 2 PET CG CAP 0.100000 12.0110 0 7984 AP 2 PET C1 CL 0.630000 12.0110 0 7985 AP 2 PET O11 OBL -0.520000 15.9990 0 7986 AP 2 PET O12 OSL -0.340000 15.9990 0 7987 AP 2 PET C3 CTL2 -0.050000 12.0110 0 7988 AP 2 PET H31 HAL2 0.090000 1.0080 0 7989 AP 2 PET H32 HAL2 0.090000 1.0080 0 7990 AP 2 PET CZ CAP 0.100000 12.0110 0 7991 AP 2 PET C2 CL 0.630000 12.0110 0 7992 AP 2 PET O21 OBL -0.520000 15.9990 0 7993 AP 2 PET O22 OSL -0.340000 15.9990 0 7994 AP 2 PET C4 CTL2 -0.050000 12.0110 0 7995 AP 2 PET H41 HAL2 0.090000 1.0080 0 7996 AP 2 PET H42 HAL2 0.090000 1.0080 0 7997 AP 3 PET CD1 CAP -0.115000 12.0110 0 7998 AP 3 PET HD1 HP 0.115000 1.0080 0 7999 AP 3 PET CE1 CAP -0.115000 12.0110 0 8000 AP 3 PET HE1 HP 0.115000 1.0080 0 8001 AP 3 PET CD2 CAP -0.115000 12.0110 0 8002 AP 3 PET HD2 HP 0.115000 1.0080 0 8003 AP 3 PET CE2 CAP -0.115000 12.0110 0 8004 AP 3 PET HE2 HP 0.115000 1.0080 0 8005 AP 3 PET CG CAP 0.100000 12.0110 0 8006 AP 3 PET C1 CL 0.630000 12.0110 0 8007 AP 3 PET O11 OBL -0.520000 15.9990 0 8008 AP 3 PET O12 OSL -0.340000 15.9990 0 8009 AP 3 PET C3 CTL2 -0.050000 12.0110 0 8010 AP 3 PET H31 HAL2 0.090000 1.0080 0 8011 AP 3 PET H32 HAL2 0.090000 1.0080 0 8012 AP 3 PET CZ CAP 0.100000 12.0110 0 8013 AP 3 PET C2 CL 0.630000 12.0110 0 8014 AP 3 PET O21 OBL -0.520000 15.9990 0 8015 AP 3 PET O22 OSL -0.340000 15.9990 0 8016 AP 3 PET C4 CTL2 -0.050000 12.0110 0 8017 AP 3 PET H41 HAL2 0.090000 1.0080 0 8018 AP 3 PET H42 HAL2 0.090000 1.0080 0 8019 AP 4 PET CD1 CAP -0.115000 12.0110 0 8020 AP 4 PET HD1 HP 0.115000 1.0080 0 8021 AP 4 PET CE1 CAP -0.115000 12.0110 0 8022 AP 4 PET HE1 HP 0.115000 1.0080 0 8023 AP 4 PET CD2 CAP -0.115000 12.0110 0 8024 AP 4 PET HD2 HP 0.115000 1.0080 0 8025 AP 4 PET CE2 CAP -0.115000 12.0110 0 8026 AP 4 PET HE2 HP 0.115000 1.0080 0 8027 AP 4 PET CG CAP 0.100000 12.0110 0 8028 AP 4 PET C1 CL 0.630000 12.0110 0 8029 AP 4 PET O11 OBL -0.520000 15.9990 0 8030 AP 4 PET O12 OSL -0.340000 15.9990 0 8031 AP 4 PET C3 CTL2 -0.050000 12.0110 0 8032 AP 4 PET H31 HAL2 0.090000 1.0080 0 8033 AP 4 PET H32 HAL2 0.090000 1.0080 0 8034 AP 4 PET CZ CAP 0.100000 12.0110 0 8035 AP 4 PET C2 CL 0.630000 12.0110 0 8036 AP 4 PET O21 OBL -0.520000 15.9990 0 8037 AP 4 PET O22 OSL -0.340000 15.9990 0 8038 AP 4 PET C4 CTL2 -0.050000 12.0110 0 8039 AP 4 PET H41 HAL2 0.090000 1.0080 0 8040 AP 4 PET H42 HAL2 0.090000 1.0080 0 8041 AP 5 PET CD1 CAP -0.115000 12.0110 0 8042 AP 5 PET HD1 HP 0.115000 1.0080 0 8043 AP 5 PET CE1 CAP -0.115000 12.0110 0 8044 AP 5 PET HE1 HP 0.115000 1.0080 0 8045 AP 5 PET CD2 CAP -0.115000 12.0110 0 8046 AP 5 PET HD2 HP 0.115000 1.0080 0 8047 AP 5 PET CE2 CAP -0.115000 12.0110 0 8048 AP 5 PET HE2 HP 0.115000 1.0080 0 8049 AP 5 PET CG CAP 0.100000 12.0110 0 8050 AP 5 PET C1 CL 0.630000 12.0110 0 8051 AP 5 PET O11 OBL -0.520000 15.9990 0 8052 AP 5 PET O12 OSL -0.340000 15.9990 0 8053 AP 5 PET C3 CTL2 -0.050000 12.0110 0 8054 AP 5 PET H31 HAL2 0.090000 1.0080 0 8055 AP 5 PET H32 HAL2 0.090000 1.0080 0 8056 AP 5 PET CZ CAP 0.100000 12.0110 0 8057 AP 5 PET C2 CL 0.630000 12.0110 0 8058 AP 5 PET O21 OBL -0.520000 15.9990 0 8059 AP 5 PET O22 OSL -0.340000 15.9990 0 8060 AP 5 PET C4 CTL2 -0.050000 12.0110 0 8061 AP 5 PET H41 HAL2 0.090000 1.0080 0 8062 AP 5 PET H42 HAL2 0.090000 1.0080 0 8063 AP 6 PET CD1 CAP -0.115000 12.0110 0 8064 AP 6 PET HD1 HP 0.115000 1.0080 0 8065 AP 6 PET CE1 CAP -0.115000 12.0110 0 8066 AP 6 PET HE1 HP 0.115000 1.0080 0 8067 AP 6 PET CD2 CAP -0.115000 12.0110 0 8068 AP 6 PET HD2 HP 0.115000 1.0080 0 8069 AP 6 PET CE2 CAP -0.115000 12.0110 0 8070 AP 6 PET HE2 HP 0.115000 1.0080 0 8071 AP 6 PET CG CAP 0.100000 12.0110 0 8072 AP 6 PET C1 CL 0.630000 12.0110 0 8073 AP 6 PET O11 OBL -0.520000 15.9990 0 8074 AP 6 PET O12 OSL -0.340000 15.9990 0 8075 AP 6 PET C3 CTL2 -0.050000 12.0110 0 8076 AP 6 PET H31 HAL2 0.090000 1.0080 0 8077 AP 6 PET H32 HAL2 0.090000 1.0080 0 8078 AP 6 PET CZ CAP 0.100000 12.0110 0 8079 AP 6 PET C2 CL 0.630000 12.0110 0 8080 AP 6 PET O21 OBL -0.520000 15.9990 0 8081 AP 6 PET O22 OSL -0.340000 15.9990 0 8082 AP 6 PET C4 CTL2 -0.050000 12.0110 0 8083 AP 6 PET H41 HAL2 0.090000 1.0080 0 8084 AP 6 PET H42 HAL2 0.090000 1.0080 0 8085 AP 7 PET CD1 CAP -0.115000 12.0110 0 8086 AP 7 PET HD1 HP 0.115000 1.0080 0 8087 AP 7 PET CE1 CAP -0.115000 12.0110 0 8088 AP 7 PET HE1 HP 0.115000 1.0080 0 8089 AP 7 PET CD2 CAP -0.115000 12.0110 0 8090 AP 7 PET HD2 HP 0.115000 1.0080 0 8091 AP 7 PET CE2 CAP -0.115000 12.0110 0 8092 AP 7 PET HE2 HP 0.115000 1.0080 0 8093 AP 7 PET CG CAP 0.100000 12.0110 0 8094 AP 7 PET C1 CL 0.630000 12.0110 0 8095 AP 7 PET O11 OBL -0.520000 15.9990 0 8096 AP 7 PET O12 OSL -0.340000 15.9990 0 8097 AP 7 PET C3 CTL2 -0.050000 12.0110 0 8098 AP 7 PET H31 HAL2 0.090000 1.0080 0 8099 AP 7 PET H32 HAL2 0.090000 1.0080 0 8100 AP 7 PET CZ CAP 0.100000 12.0110 0 8101 AP 7 PET C2 CL 0.630000 12.0110 0 8102 AP 7 PET O21 OBL -0.520000 15.9990 0 8103 AP 7 PET O22 OSL -0.340000 15.9990 0 8104 AP 7 PET C4 CTL2 -0.050000 12.0110 0 8105 AP 7 PET H41 HAL2 0.090000 1.0080 0 8106 AP 7 PET H42 HAL2 0.090000 1.0080 0 8107 AP 8 PET CD1 CAP -0.115000 12.0110 0 8108 AP 8 PET HD1 HP 0.115000 1.0080 0 8109 AP 8 PET CE1 CAP -0.115000 12.0110 0 8110 AP 8 PET HE1 HP 0.115000 1.0080 0 8111 AP 8 PET CD2 CAP -0.115000 12.0110 0 8112 AP 8 PET HD2 HP 0.115000 1.0080 0 8113 AP 8 PET CE2 CAP -0.115000 12.0110 0 8114 AP 8 PET HE2 HP 0.115000 1.0080 0 8115 AP 8 PET CG CAP 0.100000 12.0110 0 8116 AP 8 PET C1 CL 0.630000 12.0110 0 8117 AP 8 PET O11 OBL -0.520000 15.9990 0 8118 AP 8 PET O12 OSL -0.340000 15.9990 0 8119 AP 8 PET C3 CTL2 -0.050000 12.0110 0 8120 AP 8 PET H31 HAL2 0.090000 1.0080 0 8121 AP 8 PET H32 HAL2 0.090000 1.0080 0 8122 AP 8 PET CZ CAP 0.100000 12.0110 0 8123 AP 8 PET C2 CL 0.630000 12.0110 0 8124 AP 8 PET O21 OBL -0.520000 15.9990 0 8125 AP 8 PET O22 OSL -0.340000 15.9990 0 8126 AP 8 PET C4 CTL2 -0.050000 12.0110 0 8127 AP 8 PET H41 HAL2 0.090000 1.0080 0 8128 AP 8 PET H42 HAL2 0.090000 1.0080 0 8129 AP 9 PET C1 CD 0.750000 12.0110 0 8130 AP 9 PET O11 OB -0.550000 15.9990 0 8131 AP 9 PET O12 OH1 -0.610000 15.9990 0 8132 AP 9 PET CG CAP -0.030000 12.0110 0 8133 AP 9 PET H12 H 0.440000 1.0080 0 8134 AP 9 PET CD1 CAP -0.115000 12.0110 0 8135 AP 9 PET HD1 HP 0.115000 1.0080 0 8136 AP 9 PET CE1 CAP -0.115000 12.0110 0 8137 AP 9 PET HE1 HP 0.115000 1.0080 0 8138 AP 9 PET CD2 CAP -0.115000 12.0110 0 8139 AP 9 PET HD2 HP 0.115000 1.0080 0 8140 AP 9 PET CE2 CAP -0.115000 12.0110 0 8141 AP 9 PET HE2 HP 0.115000 1.0080 0 8142 AP 9 PET CZ CAP 0.100000 12.0110 0 8143 AP 9 PET C2 CL 0.630000 12.0110 0 8144 AP 9 PET O21 OBL -0.520000 15.9990 0 8145 AP 9 PET O22 OSL -0.340000 15.9990 0 8146 AP 9 PET C4 CTL2 -0.050000 12.0110 0 8147 AP 9 PET H41 HAL2 0.090000 1.0080 0 8148 AP 9 PET H42 HAL2 0.090000 1.0080 0 8149 AQ 1 PET C2 CD 0.750000 12.0110 0 8150 AQ 1 PET O21 OB -0.550000 15.9990 0 8151 AQ 1 PET O22 OH1 -0.610000 15.9990 0 8152 AQ 1 PET CZ CAP -0.030000 12.0110 0 8153 AQ 1 PET H22 H 0.440000 1.0080 0 8154 AQ 1 PET CD1 CAP -0.115000 12.0110 0 8155 AQ 1 PET HD1 HP 0.115000 1.0080 0 8156 AQ 1 PET CE1 CAP -0.115000 12.0110 0 8157 AQ 1 PET HE1 HP 0.115000 1.0080 0 8158 AQ 1 PET CD2 CAP -0.115000 12.0110 0 8159 AQ 1 PET HD2 HP 0.115000 1.0080 0 8160 AQ 1 PET CE2 CAP -0.115000 12.0110 0 8161 AQ 1 PET HE2 HP 0.115000 1.0080 0 8162 AQ 1 PET CG CAP 0.100000 12.0110 0 8163 AQ 1 PET C1 CL 0.630000 12.0110 0 8164 AQ 1 PET O11 OBL -0.520000 15.9990 0 8165 AQ 1 PET O12 OSL -0.340000 15.9990 0 8166 AQ 1 PET C3 CTL2 -0.050000 12.0110 0 8167 AQ 1 PET H31 HAL2 0.090000 1.0080 0 8168 AQ 1 PET H32 HAL2 0.090000 1.0080 0 8169 AQ 2 PET CD1 CAP -0.115000 12.0110 0 8170 AQ 2 PET HD1 HP 0.115000 1.0080 0 8171 AQ 2 PET CE1 CAP -0.115000 12.0110 0 8172 AQ 2 PET HE1 HP 0.115000 1.0080 0 8173 AQ 2 PET CD2 CAP -0.115000 12.0110 0 8174 AQ 2 PET HD2 HP 0.115000 1.0080 0 8175 AQ 2 PET CE2 CAP -0.115000 12.0110 0 8176 AQ 2 PET HE2 HP 0.115000 1.0080 0 8177 AQ 2 PET CG CAP 0.100000 12.0110 0 8178 AQ 2 PET C1 CL 0.630000 12.0110 0 8179 AQ 2 PET O11 OBL -0.520000 15.9990 0 8180 AQ 2 PET O12 OSL -0.340000 15.9990 0 8181 AQ 2 PET C3 CTL2 -0.050000 12.0110 0 8182 AQ 2 PET H31 HAL2 0.090000 1.0080 0 8183 AQ 2 PET H32 HAL2 0.090000 1.0080 0 8184 AQ 2 PET CZ CAP 0.100000 12.0110 0 8185 AQ 2 PET C2 CL 0.630000 12.0110 0 8186 AQ 2 PET O21 OBL -0.520000 15.9990 0 8187 AQ 2 PET O22 OSL -0.340000 15.9990 0 8188 AQ 2 PET C4 CTL2 -0.050000 12.0110 0 8189 AQ 2 PET H41 HAL2 0.090000 1.0080 0 8190 AQ 2 PET H42 HAL2 0.090000 1.0080 0 8191 AQ 3 PET CD1 CAP -0.115000 12.0110 0 8192 AQ 3 PET HD1 HP 0.115000 1.0080 0 8193 AQ 3 PET CE1 CAP -0.115000 12.0110 0 8194 AQ 3 PET HE1 HP 0.115000 1.0080 0 8195 AQ 3 PET CD2 CAP -0.115000 12.0110 0 8196 AQ 3 PET HD2 HP 0.115000 1.0080 0 8197 AQ 3 PET CE2 CAP -0.115000 12.0110 0 8198 AQ 3 PET HE2 HP 0.115000 1.0080 0 8199 AQ 3 PET CG CAP 0.100000 12.0110 0 8200 AQ 3 PET C1 CL 0.630000 12.0110 0 8201 AQ 3 PET O11 OBL -0.520000 15.9990 0 8202 AQ 3 PET O12 OSL -0.340000 15.9990 0 8203 AQ 3 PET C3 CTL2 -0.050000 12.0110 0 8204 AQ 3 PET H31 HAL2 0.090000 1.0080 0 8205 AQ 3 PET H32 HAL2 0.090000 1.0080 0 8206 AQ 3 PET CZ CAP 0.100000 12.0110 0 8207 AQ 3 PET C2 CL 0.630000 12.0110 0 8208 AQ 3 PET O21 OBL -0.520000 15.9990 0 8209 AQ 3 PET O22 OSL -0.340000 15.9990 0 8210 AQ 3 PET C4 CTL2 -0.050000 12.0110 0 8211 AQ 3 PET H41 HAL2 0.090000 1.0080 0 8212 AQ 3 PET H42 HAL2 0.090000 1.0080 0 8213 AQ 4 PET CD1 CAP -0.115000 12.0110 0 8214 AQ 4 PET HD1 HP 0.115000 1.0080 0 8215 AQ 4 PET CE1 CAP -0.115000 12.0110 0 8216 AQ 4 PET HE1 HP 0.115000 1.0080 0 8217 AQ 4 PET CD2 CAP -0.115000 12.0110 0 8218 AQ 4 PET HD2 HP 0.115000 1.0080 0 8219 AQ 4 PET CE2 CAP -0.115000 12.0110 0 8220 AQ 4 PET HE2 HP 0.115000 1.0080 0 8221 AQ 4 PET CG CAP 0.100000 12.0110 0 8222 AQ 4 PET C1 CL 0.630000 12.0110 0 8223 AQ 4 PET O11 OBL -0.520000 15.9990 0 8224 AQ 4 PET O12 OSL -0.340000 15.9990 0 8225 AQ 4 PET C3 CTL2 -0.050000 12.0110 0 8226 AQ 4 PET H31 HAL2 0.090000 1.0080 0 8227 AQ 4 PET H32 HAL2 0.090000 1.0080 0 8228 AQ 4 PET CZ CAP 0.100000 12.0110 0 8229 AQ 4 PET C2 CL 0.630000 12.0110 0 8230 AQ 4 PET O21 OBL -0.520000 15.9990 0 8231 AQ 4 PET O22 OSL -0.340000 15.9990 0 8232 AQ 4 PET C4 CTL2 -0.050000 12.0110 0 8233 AQ 4 PET H41 HAL2 0.090000 1.0080 0 8234 AQ 4 PET H42 HAL2 0.090000 1.0080 0 8235 AQ 5 PET CD1 CAP -0.115000 12.0110 0 8236 AQ 5 PET HD1 HP 0.115000 1.0080 0 8237 AQ 5 PET CE1 CAP -0.115000 12.0110 0 8238 AQ 5 PET HE1 HP 0.115000 1.0080 0 8239 AQ 5 PET CD2 CAP -0.115000 12.0110 0 8240 AQ 5 PET HD2 HP 0.115000 1.0080 0 8241 AQ 5 PET CE2 CAP -0.115000 12.0110 0 8242 AQ 5 PET HE2 HP 0.115000 1.0080 0 8243 AQ 5 PET CG CAP 0.100000 12.0110 0 8244 AQ 5 PET C1 CL 0.630000 12.0110 0 8245 AQ 5 PET O11 OBL -0.520000 15.9990 0 8246 AQ 5 PET O12 OSL -0.340000 15.9990 0 8247 AQ 5 PET C3 CTL2 -0.050000 12.0110 0 8248 AQ 5 PET H31 HAL2 0.090000 1.0080 0 8249 AQ 5 PET H32 HAL2 0.090000 1.0080 0 8250 AQ 5 PET CZ CAP 0.100000 12.0110 0 8251 AQ 5 PET C2 CL 0.630000 12.0110 0 8252 AQ 5 PET O21 OBL -0.520000 15.9990 0 8253 AQ 5 PET O22 OSL -0.340000 15.9990 0 8254 AQ 5 PET C4 CTL2 -0.050000 12.0110 0 8255 AQ 5 PET H41 HAL2 0.090000 1.0080 0 8256 AQ 5 PET H42 HAL2 0.090000 1.0080 0 8257 AQ 6 PET CD1 CAP -0.115000 12.0110 0 8258 AQ 6 PET HD1 HP 0.115000 1.0080 0 8259 AQ 6 PET CE1 CAP -0.115000 12.0110 0 8260 AQ 6 PET HE1 HP 0.115000 1.0080 0 8261 AQ 6 PET CD2 CAP -0.115000 12.0110 0 8262 AQ 6 PET HD2 HP 0.115000 1.0080 0 8263 AQ 6 PET CE2 CAP -0.115000 12.0110 0 8264 AQ 6 PET HE2 HP 0.115000 1.0080 0 8265 AQ 6 PET CG CAP 0.100000 12.0110 0 8266 AQ 6 PET C1 CL 0.630000 12.0110 0 8267 AQ 6 PET O11 OBL -0.520000 15.9990 0 8268 AQ 6 PET O12 OSL -0.340000 15.9990 0 8269 AQ 6 PET C3 CTL2 -0.050000 12.0110 0 8270 AQ 6 PET H31 HAL2 0.090000 1.0080 0 8271 AQ 6 PET H32 HAL2 0.090000 1.0080 0 8272 AQ 6 PET CZ CAP 0.100000 12.0110 0 8273 AQ 6 PET C2 CL 0.630000 12.0110 0 8274 AQ 6 PET O21 OBL -0.520000 15.9990 0 8275 AQ 6 PET O22 OSL -0.340000 15.9990 0 8276 AQ 6 PET C4 CTL2 -0.050000 12.0110 0 8277 AQ 6 PET H41 HAL2 0.090000 1.0080 0 8278 AQ 6 PET H42 HAL2 0.090000 1.0080 0 8279 AQ 7 PET CD1 CAP -0.115000 12.0110 0 8280 AQ 7 PET HD1 HP 0.115000 1.0080 0 8281 AQ 7 PET CE1 CAP -0.115000 12.0110 0 8282 AQ 7 PET HE1 HP 0.115000 1.0080 0 8283 AQ 7 PET CD2 CAP -0.115000 12.0110 0 8284 AQ 7 PET HD2 HP 0.115000 1.0080 0 8285 AQ 7 PET CE2 CAP -0.115000 12.0110 0 8286 AQ 7 PET HE2 HP 0.115000 1.0080 0 8287 AQ 7 PET CG CAP 0.100000 12.0110 0 8288 AQ 7 PET C1 CL 0.630000 12.0110 0 8289 AQ 7 PET O11 OBL -0.520000 15.9990 0 8290 AQ 7 PET O12 OSL -0.340000 15.9990 0 8291 AQ 7 PET C3 CTL2 -0.050000 12.0110 0 8292 AQ 7 PET H31 HAL2 0.090000 1.0080 0 8293 AQ 7 PET H32 HAL2 0.090000 1.0080 0 8294 AQ 7 PET CZ CAP 0.100000 12.0110 0 8295 AQ 7 PET C2 CL 0.630000 12.0110 0 8296 AQ 7 PET O21 OBL -0.520000 15.9990 0 8297 AQ 7 PET O22 OSL -0.340000 15.9990 0 8298 AQ 7 PET C4 CTL2 -0.050000 12.0110 0 8299 AQ 7 PET H41 HAL2 0.090000 1.0080 0 8300 AQ 7 PET H42 HAL2 0.090000 1.0080 0 8301 AQ 8 PET CD1 CAP -0.115000 12.0110 0 8302 AQ 8 PET HD1 HP 0.115000 1.0080 0 8303 AQ 8 PET CE1 CAP -0.115000 12.0110 0 8304 AQ 8 PET HE1 HP 0.115000 1.0080 0 8305 AQ 8 PET CD2 CAP -0.115000 12.0110 0 8306 AQ 8 PET HD2 HP 0.115000 1.0080 0 8307 AQ 8 PET CE2 CAP -0.115000 12.0110 0 8308 AQ 8 PET HE2 HP 0.115000 1.0080 0 8309 AQ 8 PET CG CAP 0.100000 12.0110 0 8310 AQ 8 PET C1 CL 0.630000 12.0110 0 8311 AQ 8 PET O11 OBL -0.520000 15.9990 0 8312 AQ 8 PET O12 OSL -0.340000 15.9990 0 8313 AQ 8 PET C3 CTL2 -0.050000 12.0110 0 8314 AQ 8 PET H31 HAL2 0.090000 1.0080 0 8315 AQ 8 PET H32 HAL2 0.090000 1.0080 0 8316 AQ 8 PET CZ CAP 0.100000 12.0110 0 8317 AQ 8 PET C2 CL 0.630000 12.0110 0 8318 AQ 8 PET O21 OBL -0.520000 15.9990 0 8319 AQ 8 PET O22 OSL -0.340000 15.9990 0 8320 AQ 8 PET C4 CTL2 -0.050000 12.0110 0 8321 AQ 8 PET H41 HAL2 0.090000 1.0080 0 8322 AQ 8 PET H42 HAL2 0.090000 1.0080 0 8323 AQ 9 PET C1 CD 0.750000 12.0110 0 8324 AQ 9 PET O11 OB -0.550000 15.9990 0 8325 AQ 9 PET O12 OH1 -0.610000 15.9990 0 8326 AQ 9 PET CG CAP -0.030000 12.0110 0 8327 AQ 9 PET H12 H 0.440000 1.0080 0 8328 AQ 9 PET CD1 CAP -0.115000 12.0110 0 8329 AQ 9 PET HD1 HP 0.115000 1.0080 0 8330 AQ 9 PET CE1 CAP -0.115000 12.0110 0 8331 AQ 9 PET HE1 HP 0.115000 1.0080 0 8332 AQ 9 PET CD2 CAP -0.115000 12.0110 0 8333 AQ 9 PET HD2 HP 0.115000 1.0080 0 8334 AQ 9 PET CE2 CAP -0.115000 12.0110 0 8335 AQ 9 PET HE2 HP 0.115000 1.0080 0 8336 AQ 9 PET CZ CAP 0.100000 12.0110 0 8337 AQ 9 PET C2 CL 0.630000 12.0110 0 8338 AQ 9 PET O21 OBL -0.520000 15.9990 0 8339 AQ 9 PET O22 OSL -0.340000 15.9990 0 8340 AQ 9 PET C4 CTL2 -0.050000 12.0110 0 8341 AQ 9 PET H41 HAL2 0.090000 1.0080 0 8342 AQ 9 PET H42 HAL2 0.090000 1.0080 0 8343 AR 1 PET C2 CD 0.750000 12.0110 0 8344 AR 1 PET O21 OB -0.550000 15.9990 0 8345 AR 1 PET O22 OH1 -0.610000 15.9990 0 8346 AR 1 PET CZ CAP -0.030000 12.0110 0 8347 AR 1 PET H22 H 0.440000 1.0080 0 8348 AR 1 PET CD1 CAP -0.115000 12.0110 0 8349 AR 1 PET HD1 HP 0.115000 1.0080 0 8350 AR 1 PET CE1 CAP -0.115000 12.0110 0 8351 AR 1 PET HE1 HP 0.115000 1.0080 0 8352 AR 1 PET CD2 CAP -0.115000 12.0110 0 8353 AR 1 PET HD2 HP 0.115000 1.0080 0 8354 AR 1 PET CE2 CAP -0.115000 12.0110 0 8355 AR 1 PET HE2 HP 0.115000 1.0080 0 8356 AR 1 PET CG CAP 0.100000 12.0110 0 8357 AR 1 PET C1 CL 0.630000 12.0110 0 8358 AR 1 PET O11 OBL -0.520000 15.9990 0 8359 AR 1 PET O12 OSL -0.340000 15.9990 0 8360 AR 1 PET C3 CTL2 -0.050000 12.0110 0 8361 AR 1 PET H31 HAL2 0.090000 1.0080 0 8362 AR 1 PET H32 HAL2 0.090000 1.0080 0 8363 AR 2 PET CD1 CAP -0.115000 12.0110 0 8364 AR 2 PET HD1 HP 0.115000 1.0080 0 8365 AR 2 PET CE1 CAP -0.115000 12.0110 0 8366 AR 2 PET HE1 HP 0.115000 1.0080 0 8367 AR 2 PET CD2 CAP -0.115000 12.0110 0 8368 AR 2 PET HD2 HP 0.115000 1.0080 0 8369 AR 2 PET CE2 CAP -0.115000 12.0110 0 8370 AR 2 PET HE2 HP 0.115000 1.0080 0 8371 AR 2 PET CG CAP 0.100000 12.0110 0 8372 AR 2 PET C1 CL 0.630000 12.0110 0 8373 AR 2 PET O11 OBL -0.520000 15.9990 0 8374 AR 2 PET O12 OSL -0.340000 15.9990 0 8375 AR 2 PET C3 CTL2 -0.050000 12.0110 0 8376 AR 2 PET H31 HAL2 0.090000 1.0080 0 8377 AR 2 PET H32 HAL2 0.090000 1.0080 0 8378 AR 2 PET CZ CAP 0.100000 12.0110 0 8379 AR 2 PET C2 CL 0.630000 12.0110 0 8380 AR 2 PET O21 OBL -0.520000 15.9990 0 8381 AR 2 PET O22 OSL -0.340000 15.9990 0 8382 AR 2 PET C4 CTL2 -0.050000 12.0110 0 8383 AR 2 PET H41 HAL2 0.090000 1.0080 0 8384 AR 2 PET H42 HAL2 0.090000 1.0080 0 8385 AR 3 PET CD1 CAP -0.115000 12.0110 0 8386 AR 3 PET HD1 HP 0.115000 1.0080 0 8387 AR 3 PET CE1 CAP -0.115000 12.0110 0 8388 AR 3 PET HE1 HP 0.115000 1.0080 0 8389 AR 3 PET CD2 CAP -0.115000 12.0110 0 8390 AR 3 PET HD2 HP 0.115000 1.0080 0 8391 AR 3 PET CE2 CAP -0.115000 12.0110 0 8392 AR 3 PET HE2 HP 0.115000 1.0080 0 8393 AR 3 PET CG CAP 0.100000 12.0110 0 8394 AR 3 PET C1 CL 0.630000 12.0110 0 8395 AR 3 PET O11 OBL -0.520000 15.9990 0 8396 AR 3 PET O12 OSL -0.340000 15.9990 0 8397 AR 3 PET C3 CTL2 -0.050000 12.0110 0 8398 AR 3 PET H31 HAL2 0.090000 1.0080 0 8399 AR 3 PET H32 HAL2 0.090000 1.0080 0 8400 AR 3 PET CZ CAP 0.100000 12.0110 0 8401 AR 3 PET C2 CL 0.630000 12.0110 0 8402 AR 3 PET O21 OBL -0.520000 15.9990 0 8403 AR 3 PET O22 OSL -0.340000 15.9990 0 8404 AR 3 PET C4 CTL2 -0.050000 12.0110 0 8405 AR 3 PET H41 HAL2 0.090000 1.0080 0 8406 AR 3 PET H42 HAL2 0.090000 1.0080 0 8407 AR 4 PET CD1 CAP -0.115000 12.0110 0 8408 AR 4 PET HD1 HP 0.115000 1.0080 0 8409 AR 4 PET CE1 CAP -0.115000 12.0110 0 8410 AR 4 PET HE1 HP 0.115000 1.0080 0 8411 AR 4 PET CD2 CAP -0.115000 12.0110 0 8412 AR 4 PET HD2 HP 0.115000 1.0080 0 8413 AR 4 PET CE2 CAP -0.115000 12.0110 0 8414 AR 4 PET HE2 HP 0.115000 1.0080 0 8415 AR 4 PET CG CAP 0.100000 12.0110 0 8416 AR 4 PET C1 CL 0.630000 12.0110 0 8417 AR 4 PET O11 OBL -0.520000 15.9990 0 8418 AR 4 PET O12 OSL -0.340000 15.9990 0 8419 AR 4 PET C3 CTL2 -0.050000 12.0110 0 8420 AR 4 PET H31 HAL2 0.090000 1.0080 0 8421 AR 4 PET H32 HAL2 0.090000 1.0080 0 8422 AR 4 PET CZ CAP 0.100000 12.0110 0 8423 AR 4 PET C2 CL 0.630000 12.0110 0 8424 AR 4 PET O21 OBL -0.520000 15.9990 0 8425 AR 4 PET O22 OSL -0.340000 15.9990 0 8426 AR 4 PET C4 CTL2 -0.050000 12.0110 0 8427 AR 4 PET H41 HAL2 0.090000 1.0080 0 8428 AR 4 PET H42 HAL2 0.090000 1.0080 0 8429 AR 5 PET CD1 CAP -0.115000 12.0110 0 8430 AR 5 PET HD1 HP 0.115000 1.0080 0 8431 AR 5 PET CE1 CAP -0.115000 12.0110 0 8432 AR 5 PET HE1 HP 0.115000 1.0080 0 8433 AR 5 PET CD2 CAP -0.115000 12.0110 0 8434 AR 5 PET HD2 HP 0.115000 1.0080 0 8435 AR 5 PET CE2 CAP -0.115000 12.0110 0 8436 AR 5 PET HE2 HP 0.115000 1.0080 0 8437 AR 5 PET CG CAP 0.100000 12.0110 0 8438 AR 5 PET C1 CL 0.630000 12.0110 0 8439 AR 5 PET O11 OBL -0.520000 15.9990 0 8440 AR 5 PET O12 OSL -0.340000 15.9990 0 8441 AR 5 PET C3 CTL2 -0.050000 12.0110 0 8442 AR 5 PET H31 HAL2 0.090000 1.0080 0 8443 AR 5 PET H32 HAL2 0.090000 1.0080 0 8444 AR 5 PET CZ CAP 0.100000 12.0110 0 8445 AR 5 PET C2 CL 0.630000 12.0110 0 8446 AR 5 PET O21 OBL -0.520000 15.9990 0 8447 AR 5 PET O22 OSL -0.340000 15.9990 0 8448 AR 5 PET C4 CTL2 -0.050000 12.0110 0 8449 AR 5 PET H41 HAL2 0.090000 1.0080 0 8450 AR 5 PET H42 HAL2 0.090000 1.0080 0 8451 AR 6 PET CD1 CAP -0.115000 12.0110 0 8452 AR 6 PET HD1 HP 0.115000 1.0080 0 8453 AR 6 PET CE1 CAP -0.115000 12.0110 0 8454 AR 6 PET HE1 HP 0.115000 1.0080 0 8455 AR 6 PET CD2 CAP -0.115000 12.0110 0 8456 AR 6 PET HD2 HP 0.115000 1.0080 0 8457 AR 6 PET CE2 CAP -0.115000 12.0110 0 8458 AR 6 PET HE2 HP 0.115000 1.0080 0 8459 AR 6 PET CG CAP 0.100000 12.0110 0 8460 AR 6 PET C1 CL 0.630000 12.0110 0 8461 AR 6 PET O11 OBL -0.520000 15.9990 0 8462 AR 6 PET O12 OSL -0.340000 15.9990 0 8463 AR 6 PET C3 CTL2 -0.050000 12.0110 0 8464 AR 6 PET H31 HAL2 0.090000 1.0080 0 8465 AR 6 PET H32 HAL2 0.090000 1.0080 0 8466 AR 6 PET CZ CAP 0.100000 12.0110 0 8467 AR 6 PET C2 CL 0.630000 12.0110 0 8468 AR 6 PET O21 OBL -0.520000 15.9990 0 8469 AR 6 PET O22 OSL -0.340000 15.9990 0 8470 AR 6 PET C4 CTL2 -0.050000 12.0110 0 8471 AR 6 PET H41 HAL2 0.090000 1.0080 0 8472 AR 6 PET H42 HAL2 0.090000 1.0080 0 8473 AR 7 PET CD1 CAP -0.115000 12.0110 0 8474 AR 7 PET HD1 HP 0.115000 1.0080 0 8475 AR 7 PET CE1 CAP -0.115000 12.0110 0 8476 AR 7 PET HE1 HP 0.115000 1.0080 0 8477 AR 7 PET CD2 CAP -0.115000 12.0110 0 8478 AR 7 PET HD2 HP 0.115000 1.0080 0 8479 AR 7 PET CE2 CAP -0.115000 12.0110 0 8480 AR 7 PET HE2 HP 0.115000 1.0080 0 8481 AR 7 PET CG CAP 0.100000 12.0110 0 8482 AR 7 PET C1 CL 0.630000 12.0110 0 8483 AR 7 PET O11 OBL -0.520000 15.9990 0 8484 AR 7 PET O12 OSL -0.340000 15.9990 0 8485 AR 7 PET C3 CTL2 -0.050000 12.0110 0 8486 AR 7 PET H31 HAL2 0.090000 1.0080 0 8487 AR 7 PET H32 HAL2 0.090000 1.0080 0 8488 AR 7 PET CZ CAP 0.100000 12.0110 0 8489 AR 7 PET C2 CL 0.630000 12.0110 0 8490 AR 7 PET O21 OBL -0.520000 15.9990 0 8491 AR 7 PET O22 OSL -0.340000 15.9990 0 8492 AR 7 PET C4 CTL2 -0.050000 12.0110 0 8493 AR 7 PET H41 HAL2 0.090000 1.0080 0 8494 AR 7 PET H42 HAL2 0.090000 1.0080 0 8495 AR 8 PET CD1 CAP -0.115000 12.0110 0 8496 AR 8 PET HD1 HP 0.115000 1.0080 0 8497 AR 8 PET CE1 CAP -0.115000 12.0110 0 8498 AR 8 PET HE1 HP 0.115000 1.0080 0 8499 AR 8 PET CD2 CAP -0.115000 12.0110 0 8500 AR 8 PET HD2 HP 0.115000 1.0080 0 8501 AR 8 PET CE2 CAP -0.115000 12.0110 0 8502 AR 8 PET HE2 HP 0.115000 1.0080 0 8503 AR 8 PET CG CAP 0.100000 12.0110 0 8504 AR 8 PET C1 CL 0.630000 12.0110 0 8505 AR 8 PET O11 OBL -0.520000 15.9990 0 8506 AR 8 PET O12 OSL -0.340000 15.9990 0 8507 AR 8 PET C3 CTL2 -0.050000 12.0110 0 8508 AR 8 PET H31 HAL2 0.090000 1.0080 0 8509 AR 8 PET H32 HAL2 0.090000 1.0080 0 8510 AR 8 PET CZ CAP 0.100000 12.0110 0 8511 AR 8 PET C2 CL 0.630000 12.0110 0 8512 AR 8 PET O21 OBL -0.520000 15.9990 0 8513 AR 8 PET O22 OSL -0.340000 15.9990 0 8514 AR 8 PET C4 CTL2 -0.050000 12.0110 0 8515 AR 8 PET H41 HAL2 0.090000 1.0080 0 8516 AR 8 PET H42 HAL2 0.090000 1.0080 0 8517 AR 9 PET C1 CD 0.750000 12.0110 0 8518 AR 9 PET O11 OB -0.550000 15.9990 0 8519 AR 9 PET O12 OH1 -0.610000 15.9990 0 8520 AR 9 PET CG CAP -0.030000 12.0110 0 8521 AR 9 PET H12 H 0.440000 1.0080 0 8522 AR 9 PET CD1 CAP -0.115000 12.0110 0 8523 AR 9 PET HD1 HP 0.115000 1.0080 0 8524 AR 9 PET CE1 CAP -0.115000 12.0110 0 8525 AR 9 PET HE1 HP 0.115000 1.0080 0 8526 AR 9 PET CD2 CAP -0.115000 12.0110 0 8527 AR 9 PET HD2 HP 0.115000 1.0080 0 8528 AR 9 PET CE2 CAP -0.115000 12.0110 0 8529 AR 9 PET HE2 HP 0.115000 1.0080 0 8530 AR 9 PET CZ CAP 0.100000 12.0110 0 8531 AR 9 PET C2 CL 0.630000 12.0110 0 8532 AR 9 PET O21 OBL -0.520000 15.9990 0 8533 AR 9 PET O22 OSL -0.340000 15.9990 0 8534 AR 9 PET C4 CTL2 -0.050000 12.0110 0 8535 AR 9 PET H41 HAL2 0.090000 1.0080 0 8536 AR 9 PET H42 HAL2 0.090000 1.0080 0 8537 AS 1 PET C2 CD 0.750000 12.0110 0 8538 AS 1 PET O21 OB -0.550000 15.9990 0 8539 AS 1 PET O22 OH1 -0.610000 15.9990 0 8540 AS 1 PET CZ CAP -0.030000 12.0110 0 8541 AS 1 PET H22 H 0.440000 1.0080 0 8542 AS 1 PET CD1 CAP -0.115000 12.0110 0 8543 AS 1 PET HD1 HP 0.115000 1.0080 0 8544 AS 1 PET CE1 CAP -0.115000 12.0110 0 8545 AS 1 PET HE1 HP 0.115000 1.0080 0 8546 AS 1 PET CD2 CAP -0.115000 12.0110 0 8547 AS 1 PET HD2 HP 0.115000 1.0080 0 8548 AS 1 PET CE2 CAP -0.115000 12.0110 0 8549 AS 1 PET HE2 HP 0.115000 1.0080 0 8550 AS 1 PET CG CAP 0.100000 12.0110 0 8551 AS 1 PET C1 CL 0.630000 12.0110 0 8552 AS 1 PET O11 OBL -0.520000 15.9990 0 8553 AS 1 PET O12 OSL -0.340000 15.9990 0 8554 AS 1 PET C3 CTL2 -0.050000 12.0110 0 8555 AS 1 PET H31 HAL2 0.090000 1.0080 0 8556 AS 1 PET H32 HAL2 0.090000 1.0080 0 8557 AS 2 PET CD1 CAP -0.115000 12.0110 0 8558 AS 2 PET HD1 HP 0.115000 1.0080 0 8559 AS 2 PET CE1 CAP -0.115000 12.0110 0 8560 AS 2 PET HE1 HP 0.115000 1.0080 0 8561 AS 2 PET CD2 CAP -0.115000 12.0110 0 8562 AS 2 PET HD2 HP 0.115000 1.0080 0 8563 AS 2 PET CE2 CAP -0.115000 12.0110 0 8564 AS 2 PET HE2 HP 0.115000 1.0080 0 8565 AS 2 PET CG CAP 0.100000 12.0110 0 8566 AS 2 PET C1 CL 0.630000 12.0110 0 8567 AS 2 PET O11 OBL -0.520000 15.9990 0 8568 AS 2 PET O12 OSL -0.340000 15.9990 0 8569 AS 2 PET C3 CTL2 -0.050000 12.0110 0 8570 AS 2 PET H31 HAL2 0.090000 1.0080 0 8571 AS 2 PET H32 HAL2 0.090000 1.0080 0 8572 AS 2 PET CZ CAP 0.100000 12.0110 0 8573 AS 2 PET C2 CL 0.630000 12.0110 0 8574 AS 2 PET O21 OBL -0.520000 15.9990 0 8575 AS 2 PET O22 OSL -0.340000 15.9990 0 8576 AS 2 PET C4 CTL2 -0.050000 12.0110 0 8577 AS 2 PET H41 HAL2 0.090000 1.0080 0 8578 AS 2 PET H42 HAL2 0.090000 1.0080 0 8579 AS 3 PET CD1 CAP -0.115000 12.0110 0 8580 AS 3 PET HD1 HP 0.115000 1.0080 0 8581 AS 3 PET CE1 CAP -0.115000 12.0110 0 8582 AS 3 PET HE1 HP 0.115000 1.0080 0 8583 AS 3 PET CD2 CAP -0.115000 12.0110 0 8584 AS 3 PET HD2 HP 0.115000 1.0080 0 8585 AS 3 PET CE2 CAP -0.115000 12.0110 0 8586 AS 3 PET HE2 HP 0.115000 1.0080 0 8587 AS 3 PET CG CAP 0.100000 12.0110 0 8588 AS 3 PET C1 CL 0.630000 12.0110 0 8589 AS 3 PET O11 OBL -0.520000 15.9990 0 8590 AS 3 PET O12 OSL -0.340000 15.9990 0 8591 AS 3 PET C3 CTL2 -0.050000 12.0110 0 8592 AS 3 PET H31 HAL2 0.090000 1.0080 0 8593 AS 3 PET H32 HAL2 0.090000 1.0080 0 8594 AS 3 PET CZ CAP 0.100000 12.0110 0 8595 AS 3 PET C2 CL 0.630000 12.0110 0 8596 AS 3 PET O21 OBL -0.520000 15.9990 0 8597 AS 3 PET O22 OSL -0.340000 15.9990 0 8598 AS 3 PET C4 CTL2 -0.050000 12.0110 0 8599 AS 3 PET H41 HAL2 0.090000 1.0080 0 8600 AS 3 PET H42 HAL2 0.090000 1.0080 0 8601 AS 4 PET CD1 CAP -0.115000 12.0110 0 8602 AS 4 PET HD1 HP 0.115000 1.0080 0 8603 AS 4 PET CE1 CAP -0.115000 12.0110 0 8604 AS 4 PET HE1 HP 0.115000 1.0080 0 8605 AS 4 PET CD2 CAP -0.115000 12.0110 0 8606 AS 4 PET HD2 HP 0.115000 1.0080 0 8607 AS 4 PET CE2 CAP -0.115000 12.0110 0 8608 AS 4 PET HE2 HP 0.115000 1.0080 0 8609 AS 4 PET CG CAP 0.100000 12.0110 0 8610 AS 4 PET C1 CL 0.630000 12.0110 0 8611 AS 4 PET O11 OBL -0.520000 15.9990 0 8612 AS 4 PET O12 OSL -0.340000 15.9990 0 8613 AS 4 PET C3 CTL2 -0.050000 12.0110 0 8614 AS 4 PET H31 HAL2 0.090000 1.0080 0 8615 AS 4 PET H32 HAL2 0.090000 1.0080 0 8616 AS 4 PET CZ CAP 0.100000 12.0110 0 8617 AS 4 PET C2 CL 0.630000 12.0110 0 8618 AS 4 PET O21 OBL -0.520000 15.9990 0 8619 AS 4 PET O22 OSL -0.340000 15.9990 0 8620 AS 4 PET C4 CTL2 -0.050000 12.0110 0 8621 AS 4 PET H41 HAL2 0.090000 1.0080 0 8622 AS 4 PET H42 HAL2 0.090000 1.0080 0 8623 AS 5 PET CD1 CAP -0.115000 12.0110 0 8624 AS 5 PET HD1 HP 0.115000 1.0080 0 8625 AS 5 PET CE1 CAP -0.115000 12.0110 0 8626 AS 5 PET HE1 HP 0.115000 1.0080 0 8627 AS 5 PET CD2 CAP -0.115000 12.0110 0 8628 AS 5 PET HD2 HP 0.115000 1.0080 0 8629 AS 5 PET CE2 CAP -0.115000 12.0110 0 8630 AS 5 PET HE2 HP 0.115000 1.0080 0 8631 AS 5 PET CG CAP 0.100000 12.0110 0 8632 AS 5 PET C1 CL 0.630000 12.0110 0 8633 AS 5 PET O11 OBL -0.520000 15.9990 0 8634 AS 5 PET O12 OSL -0.340000 15.9990 0 8635 AS 5 PET C3 CTL2 -0.050000 12.0110 0 8636 AS 5 PET H31 HAL2 0.090000 1.0080 0 8637 AS 5 PET H32 HAL2 0.090000 1.0080 0 8638 AS 5 PET CZ CAP 0.100000 12.0110 0 8639 AS 5 PET C2 CL 0.630000 12.0110 0 8640 AS 5 PET O21 OBL -0.520000 15.9990 0 8641 AS 5 PET O22 OSL -0.340000 15.9990 0 8642 AS 5 PET C4 CTL2 -0.050000 12.0110 0 8643 AS 5 PET H41 HAL2 0.090000 1.0080 0 8644 AS 5 PET H42 HAL2 0.090000 1.0080 0 8645 AS 6 PET CD1 CAP -0.115000 12.0110 0 8646 AS 6 PET HD1 HP 0.115000 1.0080 0 8647 AS 6 PET CE1 CAP -0.115000 12.0110 0 8648 AS 6 PET HE1 HP 0.115000 1.0080 0 8649 AS 6 PET CD2 CAP -0.115000 12.0110 0 8650 AS 6 PET HD2 HP 0.115000 1.0080 0 8651 AS 6 PET CE2 CAP -0.115000 12.0110 0 8652 AS 6 PET HE2 HP 0.115000 1.0080 0 8653 AS 6 PET CG CAP 0.100000 12.0110 0 8654 AS 6 PET C1 CL 0.630000 12.0110 0 8655 AS 6 PET O11 OBL -0.520000 15.9990 0 8656 AS 6 PET O12 OSL -0.340000 15.9990 0 8657 AS 6 PET C3 CTL2 -0.050000 12.0110 0 8658 AS 6 PET H31 HAL2 0.090000 1.0080 0 8659 AS 6 PET H32 HAL2 0.090000 1.0080 0 8660 AS 6 PET CZ CAP 0.100000 12.0110 0 8661 AS 6 PET C2 CL 0.630000 12.0110 0 8662 AS 6 PET O21 OBL -0.520000 15.9990 0 8663 AS 6 PET O22 OSL -0.340000 15.9990 0 8664 AS 6 PET C4 CTL2 -0.050000 12.0110 0 8665 AS 6 PET H41 HAL2 0.090000 1.0080 0 8666 AS 6 PET H42 HAL2 0.090000 1.0080 0 8667 AS 7 PET CD1 CAP -0.115000 12.0110 0 8668 AS 7 PET HD1 HP 0.115000 1.0080 0 8669 AS 7 PET CE1 CAP -0.115000 12.0110 0 8670 AS 7 PET HE1 HP 0.115000 1.0080 0 8671 AS 7 PET CD2 CAP -0.115000 12.0110 0 8672 AS 7 PET HD2 HP 0.115000 1.0080 0 8673 AS 7 PET CE2 CAP -0.115000 12.0110 0 8674 AS 7 PET HE2 HP 0.115000 1.0080 0 8675 AS 7 PET CG CAP 0.100000 12.0110 0 8676 AS 7 PET C1 CL 0.630000 12.0110 0 8677 AS 7 PET O11 OBL -0.520000 15.9990 0 8678 AS 7 PET O12 OSL -0.340000 15.9990 0 8679 AS 7 PET C3 CTL2 -0.050000 12.0110 0 8680 AS 7 PET H31 HAL2 0.090000 1.0080 0 8681 AS 7 PET H32 HAL2 0.090000 1.0080 0 8682 AS 7 PET CZ CAP 0.100000 12.0110 0 8683 AS 7 PET C2 CL 0.630000 12.0110 0 8684 AS 7 PET O21 OBL -0.520000 15.9990 0 8685 AS 7 PET O22 OSL -0.340000 15.9990 0 8686 AS 7 PET C4 CTL2 -0.050000 12.0110 0 8687 AS 7 PET H41 HAL2 0.090000 1.0080 0 8688 AS 7 PET H42 HAL2 0.090000 1.0080 0 8689 AS 8 PET CD1 CAP -0.115000 12.0110 0 8690 AS 8 PET HD1 HP 0.115000 1.0080 0 8691 AS 8 PET CE1 CAP -0.115000 12.0110 0 8692 AS 8 PET HE1 HP 0.115000 1.0080 0 8693 AS 8 PET CD2 CAP -0.115000 12.0110 0 8694 AS 8 PET HD2 HP 0.115000 1.0080 0 8695 AS 8 PET CE2 CAP -0.115000 12.0110 0 8696 AS 8 PET HE2 HP 0.115000 1.0080 0 8697 AS 8 PET CG CAP 0.100000 12.0110 0 8698 AS 8 PET C1 CL 0.630000 12.0110 0 8699 AS 8 PET O11 OBL -0.520000 15.9990 0 8700 AS 8 PET O12 OSL -0.340000 15.9990 0 8701 AS 8 PET C3 CTL2 -0.050000 12.0110 0 8702 AS 8 PET H31 HAL2 0.090000 1.0080 0 8703 AS 8 PET H32 HAL2 0.090000 1.0080 0 8704 AS 8 PET CZ CAP 0.100000 12.0110 0 8705 AS 8 PET C2 CL 0.630000 12.0110 0 8706 AS 8 PET O21 OBL -0.520000 15.9990 0 8707 AS 8 PET O22 OSL -0.340000 15.9990 0 8708 AS 8 PET C4 CTL2 -0.050000 12.0110 0 8709 AS 8 PET H41 HAL2 0.090000 1.0080 0 8710 AS 8 PET H42 HAL2 0.090000 1.0080 0 8711 AS 9 PET C1 CD 0.750000 12.0110 0 8712 AS 9 PET O11 OB -0.550000 15.9990 0 8713 AS 9 PET O12 OH1 -0.610000 15.9990 0 8714 AS 9 PET CG CAP -0.030000 12.0110 0 8715 AS 9 PET H12 H 0.440000 1.0080 0 8716 AS 9 PET CD1 CAP -0.115000 12.0110 0 8717 AS 9 PET HD1 HP 0.115000 1.0080 0 8718 AS 9 PET CE1 CAP -0.115000 12.0110 0 8719 AS 9 PET HE1 HP 0.115000 1.0080 0 8720 AS 9 PET CD2 CAP -0.115000 12.0110 0 8721 AS 9 PET HD2 HP 0.115000 1.0080 0 8722 AS 9 PET CE2 CAP -0.115000 12.0110 0 8723 AS 9 PET HE2 HP 0.115000 1.0080 0 8724 AS 9 PET CZ CAP 0.100000 12.0110 0 8725 AS 9 PET C2 CL 0.630000 12.0110 0 8726 AS 9 PET O21 OBL -0.520000 15.9990 0 8727 AS 9 PET O22 OSL -0.340000 15.9990 0 8728 AS 9 PET C4 CTL2 -0.050000 12.0110 0 8729 AS 9 PET H41 HAL2 0.090000 1.0080 0 8730 AS 9 PET H42 HAL2 0.090000 1.0080 0 8731 AT 1 PET C2 CD 0.750000 12.0110 0 8732 AT 1 PET O21 OB -0.550000 15.9990 0 8733 AT 1 PET O22 OH1 -0.610000 15.9990 0 8734 AT 1 PET CZ CAP -0.030000 12.0110 0 8735 AT 1 PET H22 H 0.440000 1.0080 0 8736 AT 1 PET CD1 CAP -0.115000 12.0110 0 8737 AT 1 PET HD1 HP 0.115000 1.0080 0 8738 AT 1 PET CE1 CAP -0.115000 12.0110 0 8739 AT 1 PET HE1 HP 0.115000 1.0080 0 8740 AT 1 PET CD2 CAP -0.115000 12.0110 0 8741 AT 1 PET HD2 HP 0.115000 1.0080 0 8742 AT 1 PET CE2 CAP -0.115000 12.0110 0 8743 AT 1 PET HE2 HP 0.115000 1.0080 0 8744 AT 1 PET CG CAP 0.100000 12.0110 0 8745 AT 1 PET C1 CL 0.630000 12.0110 0 8746 AT 1 PET O11 OBL -0.520000 15.9990 0 8747 AT 1 PET O12 OSL -0.340000 15.9990 0 8748 AT 1 PET C3 CTL2 -0.050000 12.0110 0 8749 AT 1 PET H31 HAL2 0.090000 1.0080 0 8750 AT 1 PET H32 HAL2 0.090000 1.0080 0 8751 AT 2 PET CD1 CAP -0.115000 12.0110 0 8752 AT 2 PET HD1 HP 0.115000 1.0080 0 8753 AT 2 PET CE1 CAP -0.115000 12.0110 0 8754 AT 2 PET HE1 HP 0.115000 1.0080 0 8755 AT 2 PET CD2 CAP -0.115000 12.0110 0 8756 AT 2 PET HD2 HP 0.115000 1.0080 0 8757 AT 2 PET CE2 CAP -0.115000 12.0110 0 8758 AT 2 PET HE2 HP 0.115000 1.0080 0 8759 AT 2 PET CG CAP 0.100000 12.0110 0 8760 AT 2 PET C1 CL 0.630000 12.0110 0 8761 AT 2 PET O11 OBL -0.520000 15.9990 0 8762 AT 2 PET O12 OSL -0.340000 15.9990 0 8763 AT 2 PET C3 CTL2 -0.050000 12.0110 0 8764 AT 2 PET H31 HAL2 0.090000 1.0080 0 8765 AT 2 PET H32 HAL2 0.090000 1.0080 0 8766 AT 2 PET CZ CAP 0.100000 12.0110 0 8767 AT 2 PET C2 CL 0.630000 12.0110 0 8768 AT 2 PET O21 OBL -0.520000 15.9990 0 8769 AT 2 PET O22 OSL -0.340000 15.9990 0 8770 AT 2 PET C4 CTL2 -0.050000 12.0110 0 8771 AT 2 PET H41 HAL2 0.090000 1.0080 0 8772 AT 2 PET H42 HAL2 0.090000 1.0080 0 8773 AT 3 PET CD1 CAP -0.115000 12.0110 0 8774 AT 3 PET HD1 HP 0.115000 1.0080 0 8775 AT 3 PET CE1 CAP -0.115000 12.0110 0 8776 AT 3 PET HE1 HP 0.115000 1.0080 0 8777 AT 3 PET CD2 CAP -0.115000 12.0110 0 8778 AT 3 PET HD2 HP 0.115000 1.0080 0 8779 AT 3 PET CE2 CAP -0.115000 12.0110 0 8780 AT 3 PET HE2 HP 0.115000 1.0080 0 8781 AT 3 PET CG CAP 0.100000 12.0110 0 8782 AT 3 PET C1 CL 0.630000 12.0110 0 8783 AT 3 PET O11 OBL -0.520000 15.9990 0 8784 AT 3 PET O12 OSL -0.340000 15.9990 0 8785 AT 3 PET C3 CTL2 -0.050000 12.0110 0 8786 AT 3 PET H31 HAL2 0.090000 1.0080 0 8787 AT 3 PET H32 HAL2 0.090000 1.0080 0 8788 AT 3 PET CZ CAP 0.100000 12.0110 0 8789 AT 3 PET C2 CL 0.630000 12.0110 0 8790 AT 3 PET O21 OBL -0.520000 15.9990 0 8791 AT 3 PET O22 OSL -0.340000 15.9990 0 8792 AT 3 PET C4 CTL2 -0.050000 12.0110 0 8793 AT 3 PET H41 HAL2 0.090000 1.0080 0 8794 AT 3 PET H42 HAL2 0.090000 1.0080 0 8795 AT 4 PET CD1 CAP -0.115000 12.0110 0 8796 AT 4 PET HD1 HP 0.115000 1.0080 0 8797 AT 4 PET CE1 CAP -0.115000 12.0110 0 8798 AT 4 PET HE1 HP 0.115000 1.0080 0 8799 AT 4 PET CD2 CAP -0.115000 12.0110 0 8800 AT 4 PET HD2 HP 0.115000 1.0080 0 8801 AT 4 PET CE2 CAP -0.115000 12.0110 0 8802 AT 4 PET HE2 HP 0.115000 1.0080 0 8803 AT 4 PET CG CAP 0.100000 12.0110 0 8804 AT 4 PET C1 CL 0.630000 12.0110 0 8805 AT 4 PET O11 OBL -0.520000 15.9990 0 8806 AT 4 PET O12 OSL -0.340000 15.9990 0 8807 AT 4 PET C3 CTL2 -0.050000 12.0110 0 8808 AT 4 PET H31 HAL2 0.090000 1.0080 0 8809 AT 4 PET H32 HAL2 0.090000 1.0080 0 8810 AT 4 PET CZ CAP 0.100000 12.0110 0 8811 AT 4 PET C2 CL 0.630000 12.0110 0 8812 AT 4 PET O21 OBL -0.520000 15.9990 0 8813 AT 4 PET O22 OSL -0.340000 15.9990 0 8814 AT 4 PET C4 CTL2 -0.050000 12.0110 0 8815 AT 4 PET H41 HAL2 0.090000 1.0080 0 8816 AT 4 PET H42 HAL2 0.090000 1.0080 0 8817 AT 5 PET CD1 CAP -0.115000 12.0110 0 8818 AT 5 PET HD1 HP 0.115000 1.0080 0 8819 AT 5 PET CE1 CAP -0.115000 12.0110 0 8820 AT 5 PET HE1 HP 0.115000 1.0080 0 8821 AT 5 PET CD2 CAP -0.115000 12.0110 0 8822 AT 5 PET HD2 HP 0.115000 1.0080 0 8823 AT 5 PET CE2 CAP -0.115000 12.0110 0 8824 AT 5 PET HE2 HP 0.115000 1.0080 0 8825 AT 5 PET CG CAP 0.100000 12.0110 0 8826 AT 5 PET C1 CL 0.630000 12.0110 0 8827 AT 5 PET O11 OBL -0.520000 15.9990 0 8828 AT 5 PET O12 OSL -0.340000 15.9990 0 8829 AT 5 PET C3 CTL2 -0.050000 12.0110 0 8830 AT 5 PET H31 HAL2 0.090000 1.0080 0 8831 AT 5 PET H32 HAL2 0.090000 1.0080 0 8832 AT 5 PET CZ CAP 0.100000 12.0110 0 8833 AT 5 PET C2 CL 0.630000 12.0110 0 8834 AT 5 PET O21 OBL -0.520000 15.9990 0 8835 AT 5 PET O22 OSL -0.340000 15.9990 0 8836 AT 5 PET C4 CTL2 -0.050000 12.0110 0 8837 AT 5 PET H41 HAL2 0.090000 1.0080 0 8838 AT 5 PET H42 HAL2 0.090000 1.0080 0 8839 AT 6 PET CD1 CAP -0.115000 12.0110 0 8840 AT 6 PET HD1 HP 0.115000 1.0080 0 8841 AT 6 PET CE1 CAP -0.115000 12.0110 0 8842 AT 6 PET HE1 HP 0.115000 1.0080 0 8843 AT 6 PET CD2 CAP -0.115000 12.0110 0 8844 AT 6 PET HD2 HP 0.115000 1.0080 0 8845 AT 6 PET CE2 CAP -0.115000 12.0110 0 8846 AT 6 PET HE2 HP 0.115000 1.0080 0 8847 AT 6 PET CG CAP 0.100000 12.0110 0 8848 AT 6 PET C1 CL 0.630000 12.0110 0 8849 AT 6 PET O11 OBL -0.520000 15.9990 0 8850 AT 6 PET O12 OSL -0.340000 15.9990 0 8851 AT 6 PET C3 CTL2 -0.050000 12.0110 0 8852 AT 6 PET H31 HAL2 0.090000 1.0080 0 8853 AT 6 PET H32 HAL2 0.090000 1.0080 0 8854 AT 6 PET CZ CAP 0.100000 12.0110 0 8855 AT 6 PET C2 CL 0.630000 12.0110 0 8856 AT 6 PET O21 OBL -0.520000 15.9990 0 8857 AT 6 PET O22 OSL -0.340000 15.9990 0 8858 AT 6 PET C4 CTL2 -0.050000 12.0110 0 8859 AT 6 PET H41 HAL2 0.090000 1.0080 0 8860 AT 6 PET H42 HAL2 0.090000 1.0080 0 8861 AT 7 PET CD1 CAP -0.115000 12.0110 0 8862 AT 7 PET HD1 HP 0.115000 1.0080 0 8863 AT 7 PET CE1 CAP -0.115000 12.0110 0 8864 AT 7 PET HE1 HP 0.115000 1.0080 0 8865 AT 7 PET CD2 CAP -0.115000 12.0110 0 8866 AT 7 PET HD2 HP 0.115000 1.0080 0 8867 AT 7 PET CE2 CAP -0.115000 12.0110 0 8868 AT 7 PET HE2 HP 0.115000 1.0080 0 8869 AT 7 PET CG CAP 0.100000 12.0110 0 8870 AT 7 PET C1 CL 0.630000 12.0110 0 8871 AT 7 PET O11 OBL -0.520000 15.9990 0 8872 AT 7 PET O12 OSL -0.340000 15.9990 0 8873 AT 7 PET C3 CTL2 -0.050000 12.0110 0 8874 AT 7 PET H31 HAL2 0.090000 1.0080 0 8875 AT 7 PET H32 HAL2 0.090000 1.0080 0 8876 AT 7 PET CZ CAP 0.100000 12.0110 0 8877 AT 7 PET C2 CL 0.630000 12.0110 0 8878 AT 7 PET O21 OBL -0.520000 15.9990 0 8879 AT 7 PET O22 OSL -0.340000 15.9990 0 8880 AT 7 PET C4 CTL2 -0.050000 12.0110 0 8881 AT 7 PET H41 HAL2 0.090000 1.0080 0 8882 AT 7 PET H42 HAL2 0.090000 1.0080 0 8883 AT 8 PET CD1 CAP -0.115000 12.0110 0 8884 AT 8 PET HD1 HP 0.115000 1.0080 0 8885 AT 8 PET CE1 CAP -0.115000 12.0110 0 8886 AT 8 PET HE1 HP 0.115000 1.0080 0 8887 AT 8 PET CD2 CAP -0.115000 12.0110 0 8888 AT 8 PET HD2 HP 0.115000 1.0080 0 8889 AT 8 PET CE2 CAP -0.115000 12.0110 0 8890 AT 8 PET HE2 HP 0.115000 1.0080 0 8891 AT 8 PET CG CAP 0.100000 12.0110 0 8892 AT 8 PET C1 CL 0.630000 12.0110 0 8893 AT 8 PET O11 OBL -0.520000 15.9990 0 8894 AT 8 PET O12 OSL -0.340000 15.9990 0 8895 AT 8 PET C3 CTL2 -0.050000 12.0110 0 8896 AT 8 PET H31 HAL2 0.090000 1.0080 0 8897 AT 8 PET H32 HAL2 0.090000 1.0080 0 8898 AT 8 PET CZ CAP 0.100000 12.0110 0 8899 AT 8 PET C2 CL 0.630000 12.0110 0 8900 AT 8 PET O21 OBL -0.520000 15.9990 0 8901 AT 8 PET O22 OSL -0.340000 15.9990 0 8902 AT 8 PET C4 CTL2 -0.050000 12.0110 0 8903 AT 8 PET H41 HAL2 0.090000 1.0080 0 8904 AT 8 PET H42 HAL2 0.090000 1.0080 0 8905 AT 9 PET C1 CD 0.750000 12.0110 0 8906 AT 9 PET O11 OB -0.550000 15.9990 0 8907 AT 9 PET O12 OH1 -0.610000 15.9990 0 8908 AT 9 PET CG CAP -0.030000 12.0110 0 8909 AT 9 PET H12 H 0.440000 1.0080 0 8910 AT 9 PET CD1 CAP -0.115000 12.0110 0 8911 AT 9 PET HD1 HP 0.115000 1.0080 0 8912 AT 9 PET CE1 CAP -0.115000 12.0110 0 8913 AT 9 PET HE1 HP 0.115000 1.0080 0 8914 AT 9 PET CD2 CAP -0.115000 12.0110 0 8915 AT 9 PET HD2 HP 0.115000 1.0080 0 8916 AT 9 PET CE2 CAP -0.115000 12.0110 0 8917 AT 9 PET HE2 HP 0.115000 1.0080 0 8918 AT 9 PET CZ CAP 0.100000 12.0110 0 8919 AT 9 PET C2 CL 0.630000 12.0110 0 8920 AT 9 PET O21 OBL -0.520000 15.9990 0 8921 AT 9 PET O22 OSL -0.340000 15.9990 0 8922 AT 9 PET C4 CTL2 -0.050000 12.0110 0 8923 AT 9 PET H41 HAL2 0.090000 1.0080 0 8924 AT 9 PET H42 HAL2 0.090000 1.0080 0 8925 AU 1 PET C2 CD 0.750000 12.0110 0 8926 AU 1 PET O21 OB -0.550000 15.9990 0 8927 AU 1 PET O22 OH1 -0.610000 15.9990 0 8928 AU 1 PET CZ CAP -0.030000 12.0110 0 8929 AU 1 PET H22 H 0.440000 1.0080 0 8930 AU 1 PET CD1 CAP -0.115000 12.0110 0 8931 AU 1 PET HD1 HP 0.115000 1.0080 0 8932 AU 1 PET CE1 CAP -0.115000 12.0110 0 8933 AU 1 PET HE1 HP 0.115000 1.0080 0 8934 AU 1 PET CD2 CAP -0.115000 12.0110 0 8935 AU 1 PET HD2 HP 0.115000 1.0080 0 8936 AU 1 PET CE2 CAP -0.115000 12.0110 0 8937 AU 1 PET HE2 HP 0.115000 1.0080 0 8938 AU 1 PET CG CAP 0.100000 12.0110 0 8939 AU 1 PET C1 CL 0.630000 12.0110 0 8940 AU 1 PET O11 OBL -0.520000 15.9990 0 8941 AU 1 PET O12 OSL -0.340000 15.9990 0 8942 AU 1 PET C3 CTL2 -0.050000 12.0110 0 8943 AU 1 PET H31 HAL2 0.090000 1.0080 0 8944 AU 1 PET H32 HAL2 0.090000 1.0080 0 8945 AU 2 PET CD1 CAP -0.115000 12.0110 0 8946 AU 2 PET HD1 HP 0.115000 1.0080 0 8947 AU 2 PET CE1 CAP -0.115000 12.0110 0 8948 AU 2 PET HE1 HP 0.115000 1.0080 0 8949 AU 2 PET CD2 CAP -0.115000 12.0110 0 8950 AU 2 PET HD2 HP 0.115000 1.0080 0 8951 AU 2 PET CE2 CAP -0.115000 12.0110 0 8952 AU 2 PET HE2 HP 0.115000 1.0080 0 8953 AU 2 PET CG CAP 0.100000 12.0110 0 8954 AU 2 PET C1 CL 0.630000 12.0110 0 8955 AU 2 PET O11 OBL -0.520000 15.9990 0 8956 AU 2 PET O12 OSL -0.340000 15.9990 0 8957 AU 2 PET C3 CTL2 -0.050000 12.0110 0 8958 AU 2 PET H31 HAL2 0.090000 1.0080 0 8959 AU 2 PET H32 HAL2 0.090000 1.0080 0 8960 AU 2 PET CZ CAP 0.100000 12.0110 0 8961 AU 2 PET C2 CL 0.630000 12.0110 0 8962 AU 2 PET O21 OBL -0.520000 15.9990 0 8963 AU 2 PET O22 OSL -0.340000 15.9990 0 8964 AU 2 PET C4 CTL2 -0.050000 12.0110 0 8965 AU 2 PET H41 HAL2 0.090000 1.0080 0 8966 AU 2 PET H42 HAL2 0.090000 1.0080 0 8967 AU 3 PET CD1 CAP -0.115000 12.0110 0 8968 AU 3 PET HD1 HP 0.115000 1.0080 0 8969 AU 3 PET CE1 CAP -0.115000 12.0110 0 8970 AU 3 PET HE1 HP 0.115000 1.0080 0 8971 AU 3 PET CD2 CAP -0.115000 12.0110 0 8972 AU 3 PET HD2 HP 0.115000 1.0080 0 8973 AU 3 PET CE2 CAP -0.115000 12.0110 0 8974 AU 3 PET HE2 HP 0.115000 1.0080 0 8975 AU 3 PET CG CAP 0.100000 12.0110 0 8976 AU 3 PET C1 CL 0.630000 12.0110 0 8977 AU 3 PET O11 OBL -0.520000 15.9990 0 8978 AU 3 PET O12 OSL -0.340000 15.9990 0 8979 AU 3 PET C3 CTL2 -0.050000 12.0110 0 8980 AU 3 PET H31 HAL2 0.090000 1.0080 0 8981 AU 3 PET H32 HAL2 0.090000 1.0080 0 8982 AU 3 PET CZ CAP 0.100000 12.0110 0 8983 AU 3 PET C2 CL 0.630000 12.0110 0 8984 AU 3 PET O21 OBL -0.520000 15.9990 0 8985 AU 3 PET O22 OSL -0.340000 15.9990 0 8986 AU 3 PET C4 CTL2 -0.050000 12.0110 0 8987 AU 3 PET H41 HAL2 0.090000 1.0080 0 8988 AU 3 PET H42 HAL2 0.090000 1.0080 0 8989 AU 4 PET CD1 CAP -0.115000 12.0110 0 8990 AU 4 PET HD1 HP 0.115000 1.0080 0 8991 AU 4 PET CE1 CAP -0.115000 12.0110 0 8992 AU 4 PET HE1 HP 0.115000 1.0080 0 8993 AU 4 PET CD2 CAP -0.115000 12.0110 0 8994 AU 4 PET HD2 HP 0.115000 1.0080 0 8995 AU 4 PET CE2 CAP -0.115000 12.0110 0 8996 AU 4 PET HE2 HP 0.115000 1.0080 0 8997 AU 4 PET CG CAP 0.100000 12.0110 0 8998 AU 4 PET C1 CL 0.630000 12.0110 0 8999 AU 4 PET O11 OBL -0.520000 15.9990 0 9000 AU 4 PET O12 OSL -0.340000 15.9990 0 9001 AU 4 PET C3 CTL2 -0.050000 12.0110 0 9002 AU 4 PET H31 HAL2 0.090000 1.0080 0 9003 AU 4 PET H32 HAL2 0.090000 1.0080 0 9004 AU 4 PET CZ CAP 0.100000 12.0110 0 9005 AU 4 PET C2 CL 0.630000 12.0110 0 9006 AU 4 PET O21 OBL -0.520000 15.9990 0 9007 AU 4 PET O22 OSL -0.340000 15.9990 0 9008 AU 4 PET C4 CTL2 -0.050000 12.0110 0 9009 AU 4 PET H41 HAL2 0.090000 1.0080 0 9010 AU 4 PET H42 HAL2 0.090000 1.0080 0 9011 AU 5 PET CD1 CAP -0.115000 12.0110 0 9012 AU 5 PET HD1 HP 0.115000 1.0080 0 9013 AU 5 PET CE1 CAP -0.115000 12.0110 0 9014 AU 5 PET HE1 HP 0.115000 1.0080 0 9015 AU 5 PET CD2 CAP -0.115000 12.0110 0 9016 AU 5 PET HD2 HP 0.115000 1.0080 0 9017 AU 5 PET CE2 CAP -0.115000 12.0110 0 9018 AU 5 PET HE2 HP 0.115000 1.0080 0 9019 AU 5 PET CG CAP 0.100000 12.0110 0 9020 AU 5 PET C1 CL 0.630000 12.0110 0 9021 AU 5 PET O11 OBL -0.520000 15.9990 0 9022 AU 5 PET O12 OSL -0.340000 15.9990 0 9023 AU 5 PET C3 CTL2 -0.050000 12.0110 0 9024 AU 5 PET H31 HAL2 0.090000 1.0080 0 9025 AU 5 PET H32 HAL2 0.090000 1.0080 0 9026 AU 5 PET CZ CAP 0.100000 12.0110 0 9027 AU 5 PET C2 CL 0.630000 12.0110 0 9028 AU 5 PET O21 OBL -0.520000 15.9990 0 9029 AU 5 PET O22 OSL -0.340000 15.9990 0 9030 AU 5 PET C4 CTL2 -0.050000 12.0110 0 9031 AU 5 PET H41 HAL2 0.090000 1.0080 0 9032 AU 5 PET H42 HAL2 0.090000 1.0080 0 9033 AU 6 PET CD1 CAP -0.115000 12.0110 0 9034 AU 6 PET HD1 HP 0.115000 1.0080 0 9035 AU 6 PET CE1 CAP -0.115000 12.0110 0 9036 AU 6 PET HE1 HP 0.115000 1.0080 0 9037 AU 6 PET CD2 CAP -0.115000 12.0110 0 9038 AU 6 PET HD2 HP 0.115000 1.0080 0 9039 AU 6 PET CE2 CAP -0.115000 12.0110 0 9040 AU 6 PET HE2 HP 0.115000 1.0080 0 9041 AU 6 PET CG CAP 0.100000 12.0110 0 9042 AU 6 PET C1 CL 0.630000 12.0110 0 9043 AU 6 PET O11 OBL -0.520000 15.9990 0 9044 AU 6 PET O12 OSL -0.340000 15.9990 0 9045 AU 6 PET C3 CTL2 -0.050000 12.0110 0 9046 AU 6 PET H31 HAL2 0.090000 1.0080 0 9047 AU 6 PET H32 HAL2 0.090000 1.0080 0 9048 AU 6 PET CZ CAP 0.100000 12.0110 0 9049 AU 6 PET C2 CL 0.630000 12.0110 0 9050 AU 6 PET O21 OBL -0.520000 15.9990 0 9051 AU 6 PET O22 OSL -0.340000 15.9990 0 9052 AU 6 PET C4 CTL2 -0.050000 12.0110 0 9053 AU 6 PET H41 HAL2 0.090000 1.0080 0 9054 AU 6 PET H42 HAL2 0.090000 1.0080 0 9055 AU 7 PET CD1 CAP -0.115000 12.0110 0 9056 AU 7 PET HD1 HP 0.115000 1.0080 0 9057 AU 7 PET CE1 CAP -0.115000 12.0110 0 9058 AU 7 PET HE1 HP 0.115000 1.0080 0 9059 AU 7 PET CD2 CAP -0.115000 12.0110 0 9060 AU 7 PET HD2 HP 0.115000 1.0080 0 9061 AU 7 PET CE2 CAP -0.115000 12.0110 0 9062 AU 7 PET HE2 HP 0.115000 1.0080 0 9063 AU 7 PET CG CAP 0.100000 12.0110 0 9064 AU 7 PET C1 CL 0.630000 12.0110 0 9065 AU 7 PET O11 OBL -0.520000 15.9990 0 9066 AU 7 PET O12 OSL -0.340000 15.9990 0 9067 AU 7 PET C3 CTL2 -0.050000 12.0110 0 9068 AU 7 PET H31 HAL2 0.090000 1.0080 0 9069 AU 7 PET H32 HAL2 0.090000 1.0080 0 9070 AU 7 PET CZ CAP 0.100000 12.0110 0 9071 AU 7 PET C2 CL 0.630000 12.0110 0 9072 AU 7 PET O21 OBL -0.520000 15.9990 0 9073 AU 7 PET O22 OSL -0.340000 15.9990 0 9074 AU 7 PET C4 CTL2 -0.050000 12.0110 0 9075 AU 7 PET H41 HAL2 0.090000 1.0080 0 9076 AU 7 PET H42 HAL2 0.090000 1.0080 0 9077 AU 8 PET CD1 CAP -0.115000 12.0110 0 9078 AU 8 PET HD1 HP 0.115000 1.0080 0 9079 AU 8 PET CE1 CAP -0.115000 12.0110 0 9080 AU 8 PET HE1 HP 0.115000 1.0080 0 9081 AU 8 PET CD2 CAP -0.115000 12.0110 0 9082 AU 8 PET HD2 HP 0.115000 1.0080 0 9083 AU 8 PET CE2 CAP -0.115000 12.0110 0 9084 AU 8 PET HE2 HP 0.115000 1.0080 0 9085 AU 8 PET CG CAP 0.100000 12.0110 0 9086 AU 8 PET C1 CL 0.630000 12.0110 0 9087 AU 8 PET O11 OBL -0.520000 15.9990 0 9088 AU 8 PET O12 OSL -0.340000 15.9990 0 9089 AU 8 PET C3 CTL2 -0.050000 12.0110 0 9090 AU 8 PET H31 HAL2 0.090000 1.0080 0 9091 AU 8 PET H32 HAL2 0.090000 1.0080 0 9092 AU 8 PET CZ CAP 0.100000 12.0110 0 9093 AU 8 PET C2 CL 0.630000 12.0110 0 9094 AU 8 PET O21 OBL -0.520000 15.9990 0 9095 AU 8 PET O22 OSL -0.340000 15.9990 0 9096 AU 8 PET C4 CTL2 -0.050000 12.0110 0 9097 AU 8 PET H41 HAL2 0.090000 1.0080 0 9098 AU 8 PET H42 HAL2 0.090000 1.0080 0 9099 AU 9 PET C1 CD 0.750000 12.0110 0 9100 AU 9 PET O11 OB -0.550000 15.9990 0 9101 AU 9 PET O12 OH1 -0.610000 15.9990 0 9102 AU 9 PET CG CAP -0.030000 12.0110 0 9103 AU 9 PET H12 H 0.440000 1.0080 0 9104 AU 9 PET CD1 CAP -0.115000 12.0110 0 9105 AU 9 PET HD1 HP 0.115000 1.0080 0 9106 AU 9 PET CE1 CAP -0.115000 12.0110 0 9107 AU 9 PET HE1 HP 0.115000 1.0080 0 9108 AU 9 PET CD2 CAP -0.115000 12.0110 0 9109 AU 9 PET HD2 HP 0.115000 1.0080 0 9110 AU 9 PET CE2 CAP -0.115000 12.0110 0 9111 AU 9 PET HE2 HP 0.115000 1.0080 0 9112 AU 9 PET CZ CAP 0.100000 12.0110 0 9113 AU 9 PET C2 CL 0.630000 12.0110 0 9114 AU 9 PET O21 OBL -0.520000 15.9990 0 9115 AU 9 PET O22 OSL -0.340000 15.9990 0 9116 AU 9 PET C4 CTL2 -0.050000 12.0110 0 9117 AU 9 PET H41 HAL2 0.090000 1.0080 0 9118 AU 9 PET H42 HAL2 0.090000 1.0080 0 9119 AV 1 PET C2 CD 0.750000 12.0110 0 9120 AV 1 PET O21 OB -0.550000 15.9990 0 9121 AV 1 PET O22 OH1 -0.610000 15.9990 0 9122 AV 1 PET CZ CAP -0.030000 12.0110 0 9123 AV 1 PET H22 H 0.440000 1.0080 0 9124 AV 1 PET CD1 CAP -0.115000 12.0110 0 9125 AV 1 PET HD1 HP 0.115000 1.0080 0 9126 AV 1 PET CE1 CAP -0.115000 12.0110 0 9127 AV 1 PET HE1 HP 0.115000 1.0080 0 9128 AV 1 PET CD2 CAP -0.115000 12.0110 0 9129 AV 1 PET HD2 HP 0.115000 1.0080 0 9130 AV 1 PET CE2 CAP -0.115000 12.0110 0 9131 AV 1 PET HE2 HP 0.115000 1.0080 0 9132 AV 1 PET CG CAP 0.100000 12.0110 0 9133 AV 1 PET C1 CL 0.630000 12.0110 0 9134 AV 1 PET O11 OBL -0.520000 15.9990 0 9135 AV 1 PET O12 OSL -0.340000 15.9990 0 9136 AV 1 PET C3 CTL2 -0.050000 12.0110 0 9137 AV 1 PET H31 HAL2 0.090000 1.0080 0 9138 AV 1 PET H32 HAL2 0.090000 1.0080 0 9139 AV 2 PET CD1 CAP -0.115000 12.0110 0 9140 AV 2 PET HD1 HP 0.115000 1.0080 0 9141 AV 2 PET CE1 CAP -0.115000 12.0110 0 9142 AV 2 PET HE1 HP 0.115000 1.0080 0 9143 AV 2 PET CD2 CAP -0.115000 12.0110 0 9144 AV 2 PET HD2 HP 0.115000 1.0080 0 9145 AV 2 PET CE2 CAP -0.115000 12.0110 0 9146 AV 2 PET HE2 HP 0.115000 1.0080 0 9147 AV 2 PET CG CAP 0.100000 12.0110 0 9148 AV 2 PET C1 CL 0.630000 12.0110 0 9149 AV 2 PET O11 OBL -0.520000 15.9990 0 9150 AV 2 PET O12 OSL -0.340000 15.9990 0 9151 AV 2 PET C3 CTL2 -0.050000 12.0110 0 9152 AV 2 PET H31 HAL2 0.090000 1.0080 0 9153 AV 2 PET H32 HAL2 0.090000 1.0080 0 9154 AV 2 PET CZ CAP 0.100000 12.0110 0 9155 AV 2 PET C2 CL 0.630000 12.0110 0 9156 AV 2 PET O21 OBL -0.520000 15.9990 0 9157 AV 2 PET O22 OSL -0.340000 15.9990 0 9158 AV 2 PET C4 CTL2 -0.050000 12.0110 0 9159 AV 2 PET H41 HAL2 0.090000 1.0080 0 9160 AV 2 PET H42 HAL2 0.090000 1.0080 0 9161 AV 3 PET CD1 CAP -0.115000 12.0110 0 9162 AV 3 PET HD1 HP 0.115000 1.0080 0 9163 AV 3 PET CE1 CAP -0.115000 12.0110 0 9164 AV 3 PET HE1 HP 0.115000 1.0080 0 9165 AV 3 PET CD2 CAP -0.115000 12.0110 0 9166 AV 3 PET HD2 HP 0.115000 1.0080 0 9167 AV 3 PET CE2 CAP -0.115000 12.0110 0 9168 AV 3 PET HE2 HP 0.115000 1.0080 0 9169 AV 3 PET CG CAP 0.100000 12.0110 0 9170 AV 3 PET C1 CL 0.630000 12.0110 0 9171 AV 3 PET O11 OBL -0.520000 15.9990 0 9172 AV 3 PET O12 OSL -0.340000 15.9990 0 9173 AV 3 PET C3 CTL2 -0.050000 12.0110 0 9174 AV 3 PET H31 HAL2 0.090000 1.0080 0 9175 AV 3 PET H32 HAL2 0.090000 1.0080 0 9176 AV 3 PET CZ CAP 0.100000 12.0110 0 9177 AV 3 PET C2 CL 0.630000 12.0110 0 9178 AV 3 PET O21 OBL -0.520000 15.9990 0 9179 AV 3 PET O22 OSL -0.340000 15.9990 0 9180 AV 3 PET C4 CTL2 -0.050000 12.0110 0 9181 AV 3 PET H41 HAL2 0.090000 1.0080 0 9182 AV 3 PET H42 HAL2 0.090000 1.0080 0 9183 AV 4 PET CD1 CAP -0.115000 12.0110 0 9184 AV 4 PET HD1 HP 0.115000 1.0080 0 9185 AV 4 PET CE1 CAP -0.115000 12.0110 0 9186 AV 4 PET HE1 HP 0.115000 1.0080 0 9187 AV 4 PET CD2 CAP -0.115000 12.0110 0 9188 AV 4 PET HD2 HP 0.115000 1.0080 0 9189 AV 4 PET CE2 CAP -0.115000 12.0110 0 9190 AV 4 PET HE2 HP 0.115000 1.0080 0 9191 AV 4 PET CG CAP 0.100000 12.0110 0 9192 AV 4 PET C1 CL 0.630000 12.0110 0 9193 AV 4 PET O11 OBL -0.520000 15.9990 0 9194 AV 4 PET O12 OSL -0.340000 15.9990 0 9195 AV 4 PET C3 CTL2 -0.050000 12.0110 0 9196 AV 4 PET H31 HAL2 0.090000 1.0080 0 9197 AV 4 PET H32 HAL2 0.090000 1.0080 0 9198 AV 4 PET CZ CAP 0.100000 12.0110 0 9199 AV 4 PET C2 CL 0.630000 12.0110 0 9200 AV 4 PET O21 OBL -0.520000 15.9990 0 9201 AV 4 PET O22 OSL -0.340000 15.9990 0 9202 AV 4 PET C4 CTL2 -0.050000 12.0110 0 9203 AV 4 PET H41 HAL2 0.090000 1.0080 0 9204 AV 4 PET H42 HAL2 0.090000 1.0080 0 9205 AV 5 PET CD1 CAP -0.115000 12.0110 0 9206 AV 5 PET HD1 HP 0.115000 1.0080 0 9207 AV 5 PET CE1 CAP -0.115000 12.0110 0 9208 AV 5 PET HE1 HP 0.115000 1.0080 0 9209 AV 5 PET CD2 CAP -0.115000 12.0110 0 9210 AV 5 PET HD2 HP 0.115000 1.0080 0 9211 AV 5 PET CE2 CAP -0.115000 12.0110 0 9212 AV 5 PET HE2 HP 0.115000 1.0080 0 9213 AV 5 PET CG CAP 0.100000 12.0110 0 9214 AV 5 PET C1 CL 0.630000 12.0110 0 9215 AV 5 PET O11 OBL -0.520000 15.9990 0 9216 AV 5 PET O12 OSL -0.340000 15.9990 0 9217 AV 5 PET C3 CTL2 -0.050000 12.0110 0 9218 AV 5 PET H31 HAL2 0.090000 1.0080 0 9219 AV 5 PET H32 HAL2 0.090000 1.0080 0 9220 AV 5 PET CZ CAP 0.100000 12.0110 0 9221 AV 5 PET C2 CL 0.630000 12.0110 0 9222 AV 5 PET O21 OBL -0.520000 15.9990 0 9223 AV 5 PET O22 OSL -0.340000 15.9990 0 9224 AV 5 PET C4 CTL2 -0.050000 12.0110 0 9225 AV 5 PET H41 HAL2 0.090000 1.0080 0 9226 AV 5 PET H42 HAL2 0.090000 1.0080 0 9227 AV 6 PET CD1 CAP -0.115000 12.0110 0 9228 AV 6 PET HD1 HP 0.115000 1.0080 0 9229 AV 6 PET CE1 CAP -0.115000 12.0110 0 9230 AV 6 PET HE1 HP 0.115000 1.0080 0 9231 AV 6 PET CD2 CAP -0.115000 12.0110 0 9232 AV 6 PET HD2 HP 0.115000 1.0080 0 9233 AV 6 PET CE2 CAP -0.115000 12.0110 0 9234 AV 6 PET HE2 HP 0.115000 1.0080 0 9235 AV 6 PET CG CAP 0.100000 12.0110 0 9236 AV 6 PET C1 CL 0.630000 12.0110 0 9237 AV 6 PET O11 OBL -0.520000 15.9990 0 9238 AV 6 PET O12 OSL -0.340000 15.9990 0 9239 AV 6 PET C3 CTL2 -0.050000 12.0110 0 9240 AV 6 PET H31 HAL2 0.090000 1.0080 0 9241 AV 6 PET H32 HAL2 0.090000 1.0080 0 9242 AV 6 PET CZ CAP 0.100000 12.0110 0 9243 AV 6 PET C2 CL 0.630000 12.0110 0 9244 AV 6 PET O21 OBL -0.520000 15.9990 0 9245 AV 6 PET O22 OSL -0.340000 15.9990 0 9246 AV 6 PET C4 CTL2 -0.050000 12.0110 0 9247 AV 6 PET H41 HAL2 0.090000 1.0080 0 9248 AV 6 PET H42 HAL2 0.090000 1.0080 0 9249 AV 7 PET CD1 CAP -0.115000 12.0110 0 9250 AV 7 PET HD1 HP 0.115000 1.0080 0 9251 AV 7 PET CE1 CAP -0.115000 12.0110 0 9252 AV 7 PET HE1 HP 0.115000 1.0080 0 9253 AV 7 PET CD2 CAP -0.115000 12.0110 0 9254 AV 7 PET HD2 HP 0.115000 1.0080 0 9255 AV 7 PET CE2 CAP -0.115000 12.0110 0 9256 AV 7 PET HE2 HP 0.115000 1.0080 0 9257 AV 7 PET CG CAP 0.100000 12.0110 0 9258 AV 7 PET C1 CL 0.630000 12.0110 0 9259 AV 7 PET O11 OBL -0.520000 15.9990 0 9260 AV 7 PET O12 OSL -0.340000 15.9990 0 9261 AV 7 PET C3 CTL2 -0.050000 12.0110 0 9262 AV 7 PET H31 HAL2 0.090000 1.0080 0 9263 AV 7 PET H32 HAL2 0.090000 1.0080 0 9264 AV 7 PET CZ CAP 0.100000 12.0110 0 9265 AV 7 PET C2 CL 0.630000 12.0110 0 9266 AV 7 PET O21 OBL -0.520000 15.9990 0 9267 AV 7 PET O22 OSL -0.340000 15.9990 0 9268 AV 7 PET C4 CTL2 -0.050000 12.0110 0 9269 AV 7 PET H41 HAL2 0.090000 1.0080 0 9270 AV 7 PET H42 HAL2 0.090000 1.0080 0 9271 AV 8 PET CD1 CAP -0.115000 12.0110 0 9272 AV 8 PET HD1 HP 0.115000 1.0080 0 9273 AV 8 PET CE1 CAP -0.115000 12.0110 0 9274 AV 8 PET HE1 HP 0.115000 1.0080 0 9275 AV 8 PET CD2 CAP -0.115000 12.0110 0 9276 AV 8 PET HD2 HP 0.115000 1.0080 0 9277 AV 8 PET CE2 CAP -0.115000 12.0110 0 9278 AV 8 PET HE2 HP 0.115000 1.0080 0 9279 AV 8 PET CG CAP 0.100000 12.0110 0 9280 AV 8 PET C1 CL 0.630000 12.0110 0 9281 AV 8 PET O11 OBL -0.520000 15.9990 0 9282 AV 8 PET O12 OSL -0.340000 15.9990 0 9283 AV 8 PET C3 CTL2 -0.050000 12.0110 0 9284 AV 8 PET H31 HAL2 0.090000 1.0080 0 9285 AV 8 PET H32 HAL2 0.090000 1.0080 0 9286 AV 8 PET CZ CAP 0.100000 12.0110 0 9287 AV 8 PET C2 CL 0.630000 12.0110 0 9288 AV 8 PET O21 OBL -0.520000 15.9990 0 9289 AV 8 PET O22 OSL -0.340000 15.9990 0 9290 AV 8 PET C4 CTL2 -0.050000 12.0110 0 9291 AV 8 PET H41 HAL2 0.090000 1.0080 0 9292 AV 8 PET H42 HAL2 0.090000 1.0080 0 9293 AV 9 PET C1 CD 0.750000 12.0110 0 9294 AV 9 PET O11 OB -0.550000 15.9990 0 9295 AV 9 PET O12 OH1 -0.610000 15.9990 0 9296 AV 9 PET CG CAP -0.030000 12.0110 0 9297 AV 9 PET H12 H 0.440000 1.0080 0 9298 AV 9 PET CD1 CAP -0.115000 12.0110 0 9299 AV 9 PET HD1 HP 0.115000 1.0080 0 9300 AV 9 PET CE1 CAP -0.115000 12.0110 0 9301 AV 9 PET HE1 HP 0.115000 1.0080 0 9302 AV 9 PET CD2 CAP -0.115000 12.0110 0 9303 AV 9 PET HD2 HP 0.115000 1.0080 0 9304 AV 9 PET CE2 CAP -0.115000 12.0110 0 9305 AV 9 PET HE2 HP 0.115000 1.0080 0 9306 AV 9 PET CZ CAP 0.100000 12.0110 0 9307 AV 9 PET C2 CL 0.630000 12.0110 0 9308 AV 9 PET O21 OBL -0.520000 15.9990 0 9309 AV 9 PET O22 OSL -0.340000 15.9990 0 9310 AV 9 PET C4 CTL2 -0.050000 12.0110 0 9311 AV 9 PET H41 HAL2 0.090000 1.0080 0 9312 AV 9 PET H42 HAL2 0.090000 1.0080 0 9313 AW 1 PET C2 CD 0.750000 12.0110 0 9314 AW 1 PET O21 OB -0.550000 15.9990 0 9315 AW 1 PET O22 OH1 -0.610000 15.9990 0 9316 AW 1 PET CZ CAP -0.030000 12.0110 0 9317 AW 1 PET H22 H 0.440000 1.0080 0 9318 AW 1 PET CD1 CAP -0.115000 12.0110 0 9319 AW 1 PET HD1 HP 0.115000 1.0080 0 9320 AW 1 PET CE1 CAP -0.115000 12.0110 0 9321 AW 1 PET HE1 HP 0.115000 1.0080 0 9322 AW 1 PET CD2 CAP -0.115000 12.0110 0 9323 AW 1 PET HD2 HP 0.115000 1.0080 0 9324 AW 1 PET CE2 CAP -0.115000 12.0110 0 9325 AW 1 PET HE2 HP 0.115000 1.0080 0 9326 AW 1 PET CG CAP 0.100000 12.0110 0 9327 AW 1 PET C1 CL 0.630000 12.0110 0 9328 AW 1 PET O11 OBL -0.520000 15.9990 0 9329 AW 1 PET O12 OSL -0.340000 15.9990 0 9330 AW 1 PET C3 CTL2 -0.050000 12.0110 0 9331 AW 1 PET H31 HAL2 0.090000 1.0080 0 9332 AW 1 PET H32 HAL2 0.090000 1.0080 0 9333 AW 2 PET CD1 CAP -0.115000 12.0110 0 9334 AW 2 PET HD1 HP 0.115000 1.0080 0 9335 AW 2 PET CE1 CAP -0.115000 12.0110 0 9336 AW 2 PET HE1 HP 0.115000 1.0080 0 9337 AW 2 PET CD2 CAP -0.115000 12.0110 0 9338 AW 2 PET HD2 HP 0.115000 1.0080 0 9339 AW 2 PET CE2 CAP -0.115000 12.0110 0 9340 AW 2 PET HE2 HP 0.115000 1.0080 0 9341 AW 2 PET CG CAP 0.100000 12.0110 0 9342 AW 2 PET C1 CL 0.630000 12.0110 0 9343 AW 2 PET O11 OBL -0.520000 15.9990 0 9344 AW 2 PET O12 OSL -0.340000 15.9990 0 9345 AW 2 PET C3 CTL2 -0.050000 12.0110 0 9346 AW 2 PET H31 HAL2 0.090000 1.0080 0 9347 AW 2 PET H32 HAL2 0.090000 1.0080 0 9348 AW 2 PET CZ CAP 0.100000 12.0110 0 9349 AW 2 PET C2 CL 0.630000 12.0110 0 9350 AW 2 PET O21 OBL -0.520000 15.9990 0 9351 AW 2 PET O22 OSL -0.340000 15.9990 0 9352 AW 2 PET C4 CTL2 -0.050000 12.0110 0 9353 AW 2 PET H41 HAL2 0.090000 1.0080 0 9354 AW 2 PET H42 HAL2 0.090000 1.0080 0 9355 AW 3 PET CD1 CAP -0.115000 12.0110 0 9356 AW 3 PET HD1 HP 0.115000 1.0080 0 9357 AW 3 PET CE1 CAP -0.115000 12.0110 0 9358 AW 3 PET HE1 HP 0.115000 1.0080 0 9359 AW 3 PET CD2 CAP -0.115000 12.0110 0 9360 AW 3 PET HD2 HP 0.115000 1.0080 0 9361 AW 3 PET CE2 CAP -0.115000 12.0110 0 9362 AW 3 PET HE2 HP 0.115000 1.0080 0 9363 AW 3 PET CG CAP 0.100000 12.0110 0 9364 AW 3 PET C1 CL 0.630000 12.0110 0 9365 AW 3 PET O11 OBL -0.520000 15.9990 0 9366 AW 3 PET O12 OSL -0.340000 15.9990 0 9367 AW 3 PET C3 CTL2 -0.050000 12.0110 0 9368 AW 3 PET H31 HAL2 0.090000 1.0080 0 9369 AW 3 PET H32 HAL2 0.090000 1.0080 0 9370 AW 3 PET CZ CAP 0.100000 12.0110 0 9371 AW 3 PET C2 CL 0.630000 12.0110 0 9372 AW 3 PET O21 OBL -0.520000 15.9990 0 9373 AW 3 PET O22 OSL -0.340000 15.9990 0 9374 AW 3 PET C4 CTL2 -0.050000 12.0110 0 9375 AW 3 PET H41 HAL2 0.090000 1.0080 0 9376 AW 3 PET H42 HAL2 0.090000 1.0080 0 9377 AW 4 PET CD1 CAP -0.115000 12.0110 0 9378 AW 4 PET HD1 HP 0.115000 1.0080 0 9379 AW 4 PET CE1 CAP -0.115000 12.0110 0 9380 AW 4 PET HE1 HP 0.115000 1.0080 0 9381 AW 4 PET CD2 CAP -0.115000 12.0110 0 9382 AW 4 PET HD2 HP 0.115000 1.0080 0 9383 AW 4 PET CE2 CAP -0.115000 12.0110 0 9384 AW 4 PET HE2 HP 0.115000 1.0080 0 9385 AW 4 PET CG CAP 0.100000 12.0110 0 9386 AW 4 PET C1 CL 0.630000 12.0110 0 9387 AW 4 PET O11 OBL -0.520000 15.9990 0 9388 AW 4 PET O12 OSL -0.340000 15.9990 0 9389 AW 4 PET C3 CTL2 -0.050000 12.0110 0 9390 AW 4 PET H31 HAL2 0.090000 1.0080 0 9391 AW 4 PET H32 HAL2 0.090000 1.0080 0 9392 AW 4 PET CZ CAP 0.100000 12.0110 0 9393 AW 4 PET C2 CL 0.630000 12.0110 0 9394 AW 4 PET O21 OBL -0.520000 15.9990 0 9395 AW 4 PET O22 OSL -0.340000 15.9990 0 9396 AW 4 PET C4 CTL2 -0.050000 12.0110 0 9397 AW 4 PET H41 HAL2 0.090000 1.0080 0 9398 AW 4 PET H42 HAL2 0.090000 1.0080 0 9399 AW 5 PET CD1 CAP -0.115000 12.0110 0 9400 AW 5 PET HD1 HP 0.115000 1.0080 0 9401 AW 5 PET CE1 CAP -0.115000 12.0110 0 9402 AW 5 PET HE1 HP 0.115000 1.0080 0 9403 AW 5 PET CD2 CAP -0.115000 12.0110 0 9404 AW 5 PET HD2 HP 0.115000 1.0080 0 9405 AW 5 PET CE2 CAP -0.115000 12.0110 0 9406 AW 5 PET HE2 HP 0.115000 1.0080 0 9407 AW 5 PET CG CAP 0.100000 12.0110 0 9408 AW 5 PET C1 CL 0.630000 12.0110 0 9409 AW 5 PET O11 OBL -0.520000 15.9990 0 9410 AW 5 PET O12 OSL -0.340000 15.9990 0 9411 AW 5 PET C3 CTL2 -0.050000 12.0110 0 9412 AW 5 PET H31 HAL2 0.090000 1.0080 0 9413 AW 5 PET H32 HAL2 0.090000 1.0080 0 9414 AW 5 PET CZ CAP 0.100000 12.0110 0 9415 AW 5 PET C2 CL 0.630000 12.0110 0 9416 AW 5 PET O21 OBL -0.520000 15.9990 0 9417 AW 5 PET O22 OSL -0.340000 15.9990 0 9418 AW 5 PET C4 CTL2 -0.050000 12.0110 0 9419 AW 5 PET H41 HAL2 0.090000 1.0080 0 9420 AW 5 PET H42 HAL2 0.090000 1.0080 0 9421 AW 6 PET CD1 CAP -0.115000 12.0110 0 9422 AW 6 PET HD1 HP 0.115000 1.0080 0 9423 AW 6 PET CE1 CAP -0.115000 12.0110 0 9424 AW 6 PET HE1 HP 0.115000 1.0080 0 9425 AW 6 PET CD2 CAP -0.115000 12.0110 0 9426 AW 6 PET HD2 HP 0.115000 1.0080 0 9427 AW 6 PET CE2 CAP -0.115000 12.0110 0 9428 AW 6 PET HE2 HP 0.115000 1.0080 0 9429 AW 6 PET CG CAP 0.100000 12.0110 0 9430 AW 6 PET C1 CL 0.630000 12.0110 0 9431 AW 6 PET O11 OBL -0.520000 15.9990 0 9432 AW 6 PET O12 OSL -0.340000 15.9990 0 9433 AW 6 PET C3 CTL2 -0.050000 12.0110 0 9434 AW 6 PET H31 HAL2 0.090000 1.0080 0 9435 AW 6 PET H32 HAL2 0.090000 1.0080 0 9436 AW 6 PET CZ CAP 0.100000 12.0110 0 9437 AW 6 PET C2 CL 0.630000 12.0110 0 9438 AW 6 PET O21 OBL -0.520000 15.9990 0 9439 AW 6 PET O22 OSL -0.340000 15.9990 0 9440 AW 6 PET C4 CTL2 -0.050000 12.0110 0 9441 AW 6 PET H41 HAL2 0.090000 1.0080 0 9442 AW 6 PET H42 HAL2 0.090000 1.0080 0 9443 AW 7 PET CD1 CAP -0.115000 12.0110 0 9444 AW 7 PET HD1 HP 0.115000 1.0080 0 9445 AW 7 PET CE1 CAP -0.115000 12.0110 0 9446 AW 7 PET HE1 HP 0.115000 1.0080 0 9447 AW 7 PET CD2 CAP -0.115000 12.0110 0 9448 AW 7 PET HD2 HP 0.115000 1.0080 0 9449 AW 7 PET CE2 CAP -0.115000 12.0110 0 9450 AW 7 PET HE2 HP 0.115000 1.0080 0 9451 AW 7 PET CG CAP 0.100000 12.0110 0 9452 AW 7 PET C1 CL 0.630000 12.0110 0 9453 AW 7 PET O11 OBL -0.520000 15.9990 0 9454 AW 7 PET O12 OSL -0.340000 15.9990 0 9455 AW 7 PET C3 CTL2 -0.050000 12.0110 0 9456 AW 7 PET H31 HAL2 0.090000 1.0080 0 9457 AW 7 PET H32 HAL2 0.090000 1.0080 0 9458 AW 7 PET CZ CAP 0.100000 12.0110 0 9459 AW 7 PET C2 CL 0.630000 12.0110 0 9460 AW 7 PET O21 OBL -0.520000 15.9990 0 9461 AW 7 PET O22 OSL -0.340000 15.9990 0 9462 AW 7 PET C4 CTL2 -0.050000 12.0110 0 9463 AW 7 PET H41 HAL2 0.090000 1.0080 0 9464 AW 7 PET H42 HAL2 0.090000 1.0080 0 9465 AW 8 PET CD1 CAP -0.115000 12.0110 0 9466 AW 8 PET HD1 HP 0.115000 1.0080 0 9467 AW 8 PET CE1 CAP -0.115000 12.0110 0 9468 AW 8 PET HE1 HP 0.115000 1.0080 0 9469 AW 8 PET CD2 CAP -0.115000 12.0110 0 9470 AW 8 PET HD2 HP 0.115000 1.0080 0 9471 AW 8 PET CE2 CAP -0.115000 12.0110 0 9472 AW 8 PET HE2 HP 0.115000 1.0080 0 9473 AW 8 PET CG CAP 0.100000 12.0110 0 9474 AW 8 PET C1 CL 0.630000 12.0110 0 9475 AW 8 PET O11 OBL -0.520000 15.9990 0 9476 AW 8 PET O12 OSL -0.340000 15.9990 0 9477 AW 8 PET C3 CTL2 -0.050000 12.0110 0 9478 AW 8 PET H31 HAL2 0.090000 1.0080 0 9479 AW 8 PET H32 HAL2 0.090000 1.0080 0 9480 AW 8 PET CZ CAP 0.100000 12.0110 0 9481 AW 8 PET C2 CL 0.630000 12.0110 0 9482 AW 8 PET O21 OBL -0.520000 15.9990 0 9483 AW 8 PET O22 OSL -0.340000 15.9990 0 9484 AW 8 PET C4 CTL2 -0.050000 12.0110 0 9485 AW 8 PET H41 HAL2 0.090000 1.0080 0 9486 AW 8 PET H42 HAL2 0.090000 1.0080 0 9487 AW 9 PET C1 CD 0.750000 12.0110 0 9488 AW 9 PET O11 OB -0.550000 15.9990 0 9489 AW 9 PET O12 OH1 -0.610000 15.9990 0 9490 AW 9 PET CG CAP -0.030000 12.0110 0 9491 AW 9 PET H12 H 0.440000 1.0080 0 9492 AW 9 PET CD1 CAP -0.115000 12.0110 0 9493 AW 9 PET HD1 HP 0.115000 1.0080 0 9494 AW 9 PET CE1 CAP -0.115000 12.0110 0 9495 AW 9 PET HE1 HP 0.115000 1.0080 0 9496 AW 9 PET CD2 CAP -0.115000 12.0110 0 9497 AW 9 PET HD2 HP 0.115000 1.0080 0 9498 AW 9 PET CE2 CAP -0.115000 12.0110 0 9499 AW 9 PET HE2 HP 0.115000 1.0080 0 9500 AW 9 PET CZ CAP 0.100000 12.0110 0 9501 AW 9 PET C2 CL 0.630000 12.0110 0 9502 AW 9 PET O21 OBL -0.520000 15.9990 0 9503 AW 9 PET O22 OSL -0.340000 15.9990 0 9504 AW 9 PET C4 CTL2 -0.050000 12.0110 0 9505 AW 9 PET H41 HAL2 0.090000 1.0080 0 9506 AW 9 PET H42 HAL2 0.090000 1.0080 0 9507 AX 1 PET C2 CD 0.750000 12.0110 0 9508 AX 1 PET O21 OB -0.550000 15.9990 0 9509 AX 1 PET O22 OH1 -0.610000 15.9990 0 9510 AX 1 PET CZ CAP -0.030000 12.0110 0 9511 AX 1 PET H22 H 0.440000 1.0080 0 9512 AX 1 PET CD1 CAP -0.115000 12.0110 0 9513 AX 1 PET HD1 HP 0.115000 1.0080 0 9514 AX 1 PET CE1 CAP -0.115000 12.0110 0 9515 AX 1 PET HE1 HP 0.115000 1.0080 0 9516 AX 1 PET CD2 CAP -0.115000 12.0110 0 9517 AX 1 PET HD2 HP 0.115000 1.0080 0 9518 AX 1 PET CE2 CAP -0.115000 12.0110 0 9519 AX 1 PET HE2 HP 0.115000 1.0080 0 9520 AX 1 PET CG CAP 0.100000 12.0110 0 9521 AX 1 PET C1 CL 0.630000 12.0110 0 9522 AX 1 PET O11 OBL -0.520000 15.9990 0 9523 AX 1 PET O12 OSL -0.340000 15.9990 0 9524 AX 1 PET C3 CTL2 -0.050000 12.0110 0 9525 AX 1 PET H31 HAL2 0.090000 1.0080 0 9526 AX 1 PET H32 HAL2 0.090000 1.0080 0 9527 AX 2 PET CD1 CAP -0.115000 12.0110 0 9528 AX 2 PET HD1 HP 0.115000 1.0080 0 9529 AX 2 PET CE1 CAP -0.115000 12.0110 0 9530 AX 2 PET HE1 HP 0.115000 1.0080 0 9531 AX 2 PET CD2 CAP -0.115000 12.0110 0 9532 AX 2 PET HD2 HP 0.115000 1.0080 0 9533 AX 2 PET CE2 CAP -0.115000 12.0110 0 9534 AX 2 PET HE2 HP 0.115000 1.0080 0 9535 AX 2 PET CG CAP 0.100000 12.0110 0 9536 AX 2 PET C1 CL 0.630000 12.0110 0 9537 AX 2 PET O11 OBL -0.520000 15.9990 0 9538 AX 2 PET O12 OSL -0.340000 15.9990 0 9539 AX 2 PET C3 CTL2 -0.050000 12.0110 0 9540 AX 2 PET H31 HAL2 0.090000 1.0080 0 9541 AX 2 PET H32 HAL2 0.090000 1.0080 0 9542 AX 2 PET CZ CAP 0.100000 12.0110 0 9543 AX 2 PET C2 CL 0.630000 12.0110 0 9544 AX 2 PET O21 OBL -0.520000 15.9990 0 9545 AX 2 PET O22 OSL -0.340000 15.9990 0 9546 AX 2 PET C4 CTL2 -0.050000 12.0110 0 9547 AX 2 PET H41 HAL2 0.090000 1.0080 0 9548 AX 2 PET H42 HAL2 0.090000 1.0080 0 9549 AX 3 PET CD1 CAP -0.115000 12.0110 0 9550 AX 3 PET HD1 HP 0.115000 1.0080 0 9551 AX 3 PET CE1 CAP -0.115000 12.0110 0 9552 AX 3 PET HE1 HP 0.115000 1.0080 0 9553 AX 3 PET CD2 CAP -0.115000 12.0110 0 9554 AX 3 PET HD2 HP 0.115000 1.0080 0 9555 AX 3 PET CE2 CAP -0.115000 12.0110 0 9556 AX 3 PET HE2 HP 0.115000 1.0080 0 9557 AX 3 PET CG CAP 0.100000 12.0110 0 9558 AX 3 PET C1 CL 0.630000 12.0110 0 9559 AX 3 PET O11 OBL -0.520000 15.9990 0 9560 AX 3 PET O12 OSL -0.340000 15.9990 0 9561 AX 3 PET C3 CTL2 -0.050000 12.0110 0 9562 AX 3 PET H31 HAL2 0.090000 1.0080 0 9563 AX 3 PET H32 HAL2 0.090000 1.0080 0 9564 AX 3 PET CZ CAP 0.100000 12.0110 0 9565 AX 3 PET C2 CL 0.630000 12.0110 0 9566 AX 3 PET O21 OBL -0.520000 15.9990 0 9567 AX 3 PET O22 OSL -0.340000 15.9990 0 9568 AX 3 PET C4 CTL2 -0.050000 12.0110 0 9569 AX 3 PET H41 HAL2 0.090000 1.0080 0 9570 AX 3 PET H42 HAL2 0.090000 1.0080 0 9571 AX 4 PET CD1 CAP -0.115000 12.0110 0 9572 AX 4 PET HD1 HP 0.115000 1.0080 0 9573 AX 4 PET CE1 CAP -0.115000 12.0110 0 9574 AX 4 PET HE1 HP 0.115000 1.0080 0 9575 AX 4 PET CD2 CAP -0.115000 12.0110 0 9576 AX 4 PET HD2 HP 0.115000 1.0080 0 9577 AX 4 PET CE2 CAP -0.115000 12.0110 0 9578 AX 4 PET HE2 HP 0.115000 1.0080 0 9579 AX 4 PET CG CAP 0.100000 12.0110 0 9580 AX 4 PET C1 CL 0.630000 12.0110 0 9581 AX 4 PET O11 OBL -0.520000 15.9990 0 9582 AX 4 PET O12 OSL -0.340000 15.9990 0 9583 AX 4 PET C3 CTL2 -0.050000 12.0110 0 9584 AX 4 PET H31 HAL2 0.090000 1.0080 0 9585 AX 4 PET H32 HAL2 0.090000 1.0080 0 9586 AX 4 PET CZ CAP 0.100000 12.0110 0 9587 AX 4 PET C2 CL 0.630000 12.0110 0 9588 AX 4 PET O21 OBL -0.520000 15.9990 0 9589 AX 4 PET O22 OSL -0.340000 15.9990 0 9590 AX 4 PET C4 CTL2 -0.050000 12.0110 0 9591 AX 4 PET H41 HAL2 0.090000 1.0080 0 9592 AX 4 PET H42 HAL2 0.090000 1.0080 0 9593 AX 5 PET CD1 CAP -0.115000 12.0110 0 9594 AX 5 PET HD1 HP 0.115000 1.0080 0 9595 AX 5 PET CE1 CAP -0.115000 12.0110 0 9596 AX 5 PET HE1 HP 0.115000 1.0080 0 9597 AX 5 PET CD2 CAP -0.115000 12.0110 0 9598 AX 5 PET HD2 HP 0.115000 1.0080 0 9599 AX 5 PET CE2 CAP -0.115000 12.0110 0 9600 AX 5 PET HE2 HP 0.115000 1.0080 0 9601 AX 5 PET CG CAP 0.100000 12.0110 0 9602 AX 5 PET C1 CL 0.630000 12.0110 0 9603 AX 5 PET O11 OBL -0.520000 15.9990 0 9604 AX 5 PET O12 OSL -0.340000 15.9990 0 9605 AX 5 PET C3 CTL2 -0.050000 12.0110 0 9606 AX 5 PET H31 HAL2 0.090000 1.0080 0 9607 AX 5 PET H32 HAL2 0.090000 1.0080 0 9608 AX 5 PET CZ CAP 0.100000 12.0110 0 9609 AX 5 PET C2 CL 0.630000 12.0110 0 9610 AX 5 PET O21 OBL -0.520000 15.9990 0 9611 AX 5 PET O22 OSL -0.340000 15.9990 0 9612 AX 5 PET C4 CTL2 -0.050000 12.0110 0 9613 AX 5 PET H41 HAL2 0.090000 1.0080 0 9614 AX 5 PET H42 HAL2 0.090000 1.0080 0 9615 AX 6 PET CD1 CAP -0.115000 12.0110 0 9616 AX 6 PET HD1 HP 0.115000 1.0080 0 9617 AX 6 PET CE1 CAP -0.115000 12.0110 0 9618 AX 6 PET HE1 HP 0.115000 1.0080 0 9619 AX 6 PET CD2 CAP -0.115000 12.0110 0 9620 AX 6 PET HD2 HP 0.115000 1.0080 0 9621 AX 6 PET CE2 CAP -0.115000 12.0110 0 9622 AX 6 PET HE2 HP 0.115000 1.0080 0 9623 AX 6 PET CG CAP 0.100000 12.0110 0 9624 AX 6 PET C1 CL 0.630000 12.0110 0 9625 AX 6 PET O11 OBL -0.520000 15.9990 0 9626 AX 6 PET O12 OSL -0.340000 15.9990 0 9627 AX 6 PET C3 CTL2 -0.050000 12.0110 0 9628 AX 6 PET H31 HAL2 0.090000 1.0080 0 9629 AX 6 PET H32 HAL2 0.090000 1.0080 0 9630 AX 6 PET CZ CAP 0.100000 12.0110 0 9631 AX 6 PET C2 CL 0.630000 12.0110 0 9632 AX 6 PET O21 OBL -0.520000 15.9990 0 9633 AX 6 PET O22 OSL -0.340000 15.9990 0 9634 AX 6 PET C4 CTL2 -0.050000 12.0110 0 9635 AX 6 PET H41 HAL2 0.090000 1.0080 0 9636 AX 6 PET H42 HAL2 0.090000 1.0080 0 9637 AX 7 PET CD1 CAP -0.115000 12.0110 0 9638 AX 7 PET HD1 HP 0.115000 1.0080 0 9639 AX 7 PET CE1 CAP -0.115000 12.0110 0 9640 AX 7 PET HE1 HP 0.115000 1.0080 0 9641 AX 7 PET CD2 CAP -0.115000 12.0110 0 9642 AX 7 PET HD2 HP 0.115000 1.0080 0 9643 AX 7 PET CE2 CAP -0.115000 12.0110 0 9644 AX 7 PET HE2 HP 0.115000 1.0080 0 9645 AX 7 PET CG CAP 0.100000 12.0110 0 9646 AX 7 PET C1 CL 0.630000 12.0110 0 9647 AX 7 PET O11 OBL -0.520000 15.9990 0 9648 AX 7 PET O12 OSL -0.340000 15.9990 0 9649 AX 7 PET C3 CTL2 -0.050000 12.0110 0 9650 AX 7 PET H31 HAL2 0.090000 1.0080 0 9651 AX 7 PET H32 HAL2 0.090000 1.0080 0 9652 AX 7 PET CZ CAP 0.100000 12.0110 0 9653 AX 7 PET C2 CL 0.630000 12.0110 0 9654 AX 7 PET O21 OBL -0.520000 15.9990 0 9655 AX 7 PET O22 OSL -0.340000 15.9990 0 9656 AX 7 PET C4 CTL2 -0.050000 12.0110 0 9657 AX 7 PET H41 HAL2 0.090000 1.0080 0 9658 AX 7 PET H42 HAL2 0.090000 1.0080 0 9659 AX 8 PET CD1 CAP -0.115000 12.0110 0 9660 AX 8 PET HD1 HP 0.115000 1.0080 0 9661 AX 8 PET CE1 CAP -0.115000 12.0110 0 9662 AX 8 PET HE1 HP 0.115000 1.0080 0 9663 AX 8 PET CD2 CAP -0.115000 12.0110 0 9664 AX 8 PET HD2 HP 0.115000 1.0080 0 9665 AX 8 PET CE2 CAP -0.115000 12.0110 0 9666 AX 8 PET HE2 HP 0.115000 1.0080 0 9667 AX 8 PET CG CAP 0.100000 12.0110 0 9668 AX 8 PET C1 CL 0.630000 12.0110 0 9669 AX 8 PET O11 OBL -0.520000 15.9990 0 9670 AX 8 PET O12 OSL -0.340000 15.9990 0 9671 AX 8 PET C3 CTL2 -0.050000 12.0110 0 9672 AX 8 PET H31 HAL2 0.090000 1.0080 0 9673 AX 8 PET H32 HAL2 0.090000 1.0080 0 9674 AX 8 PET CZ CAP 0.100000 12.0110 0 9675 AX 8 PET C2 CL 0.630000 12.0110 0 9676 AX 8 PET O21 OBL -0.520000 15.9990 0 9677 AX 8 PET O22 OSL -0.340000 15.9990 0 9678 AX 8 PET C4 CTL2 -0.050000 12.0110 0 9679 AX 8 PET H41 HAL2 0.090000 1.0080 0 9680 AX 8 PET H42 HAL2 0.090000 1.0080 0 9681 AX 9 PET C1 CD 0.750000 12.0110 0 9682 AX 9 PET O11 OB -0.550000 15.9990 0 9683 AX 9 PET O12 OH1 -0.610000 15.9990 0 9684 AX 9 PET CG CAP -0.030000 12.0110 0 9685 AX 9 PET H12 H 0.440000 1.0080 0 9686 AX 9 PET CD1 CAP -0.115000 12.0110 0 9687 AX 9 PET HD1 HP 0.115000 1.0080 0 9688 AX 9 PET CE1 CAP -0.115000 12.0110 0 9689 AX 9 PET HE1 HP 0.115000 1.0080 0 9690 AX 9 PET CD2 CAP -0.115000 12.0110 0 9691 AX 9 PET HD2 HP 0.115000 1.0080 0 9692 AX 9 PET CE2 CAP -0.115000 12.0110 0 9693 AX 9 PET HE2 HP 0.115000 1.0080 0 9694 AX 9 PET CZ CAP 0.100000 12.0110 0 9695 AX 9 PET C2 CL 0.630000 12.0110 0 9696 AX 9 PET O21 OBL -0.520000 15.9990 0 9697 AX 9 PET O22 OSL -0.340000 15.9990 0 9698 AX 9 PET C4 CTL2 -0.050000 12.0110 0 9699 AX 9 PET H41 HAL2 0.090000 1.0080 0 9700 AX 9 PET H42 HAL2 0.090000 1.0080 0 9701 AY 1 PET C2 CD 0.750000 12.0110 0 9702 AY 1 PET O21 OB -0.550000 15.9990 0 9703 AY 1 PET O22 OH1 -0.610000 15.9990 0 9704 AY 1 PET CZ CAP -0.030000 12.0110 0 9705 AY 1 PET H22 H 0.440000 1.0080 0 9706 AY 1 PET CD1 CAP -0.115000 12.0110 0 9707 AY 1 PET HD1 HP 0.115000 1.0080 0 9708 AY 1 PET CE1 CAP -0.115000 12.0110 0 9709 AY 1 PET HE1 HP 0.115000 1.0080 0 9710 AY 1 PET CD2 CAP -0.115000 12.0110 0 9711 AY 1 PET HD2 HP 0.115000 1.0080 0 9712 AY 1 PET CE2 CAP -0.115000 12.0110 0 9713 AY 1 PET HE2 HP 0.115000 1.0080 0 9714 AY 1 PET CG CAP 0.100000 12.0110 0 9715 AY 1 PET C1 CL 0.630000 12.0110 0 9716 AY 1 PET O11 OBL -0.520000 15.9990 0 9717 AY 1 PET O12 OSL -0.340000 15.9990 0 9718 AY 1 PET C3 CTL2 -0.050000 12.0110 0 9719 AY 1 PET H31 HAL2 0.090000 1.0080 0 9720 AY 1 PET H32 HAL2 0.090000 1.0080 0 9721 AY 2 PET CD1 CAP -0.115000 12.0110 0 9722 AY 2 PET HD1 HP 0.115000 1.0080 0 9723 AY 2 PET CE1 CAP -0.115000 12.0110 0 9724 AY 2 PET HE1 HP 0.115000 1.0080 0 9725 AY 2 PET CD2 CAP -0.115000 12.0110 0 9726 AY 2 PET HD2 HP 0.115000 1.0080 0 9727 AY 2 PET CE2 CAP -0.115000 12.0110 0 9728 AY 2 PET HE2 HP 0.115000 1.0080 0 9729 AY 2 PET CG CAP 0.100000 12.0110 0 9730 AY 2 PET C1 CL 0.630000 12.0110 0 9731 AY 2 PET O11 OBL -0.520000 15.9990 0 9732 AY 2 PET O12 OSL -0.340000 15.9990 0 9733 AY 2 PET C3 CTL2 -0.050000 12.0110 0 9734 AY 2 PET H31 HAL2 0.090000 1.0080 0 9735 AY 2 PET H32 HAL2 0.090000 1.0080 0 9736 AY 2 PET CZ CAP 0.100000 12.0110 0 9737 AY 2 PET C2 CL 0.630000 12.0110 0 9738 AY 2 PET O21 OBL -0.520000 15.9990 0 9739 AY 2 PET O22 OSL -0.340000 15.9990 0 9740 AY 2 PET C4 CTL2 -0.050000 12.0110 0 9741 AY 2 PET H41 HAL2 0.090000 1.0080 0 9742 AY 2 PET H42 HAL2 0.090000 1.0080 0 9743 AY 3 PET CD1 CAP -0.115000 12.0110 0 9744 AY 3 PET HD1 HP 0.115000 1.0080 0 9745 AY 3 PET CE1 CAP -0.115000 12.0110 0 9746 AY 3 PET HE1 HP 0.115000 1.0080 0 9747 AY 3 PET CD2 CAP -0.115000 12.0110 0 9748 AY 3 PET HD2 HP 0.115000 1.0080 0 9749 AY 3 PET CE2 CAP -0.115000 12.0110 0 9750 AY 3 PET HE2 HP 0.115000 1.0080 0 9751 AY 3 PET CG CAP 0.100000 12.0110 0 9752 AY 3 PET C1 CL 0.630000 12.0110 0 9753 AY 3 PET O11 OBL -0.520000 15.9990 0 9754 AY 3 PET O12 OSL -0.340000 15.9990 0 9755 AY 3 PET C3 CTL2 -0.050000 12.0110 0 9756 AY 3 PET H31 HAL2 0.090000 1.0080 0 9757 AY 3 PET H32 HAL2 0.090000 1.0080 0 9758 AY 3 PET CZ CAP 0.100000 12.0110 0 9759 AY 3 PET C2 CL 0.630000 12.0110 0 9760 AY 3 PET O21 OBL -0.520000 15.9990 0 9761 AY 3 PET O22 OSL -0.340000 15.9990 0 9762 AY 3 PET C4 CTL2 -0.050000 12.0110 0 9763 AY 3 PET H41 HAL2 0.090000 1.0080 0 9764 AY 3 PET H42 HAL2 0.090000 1.0080 0 9765 AY 4 PET CD1 CAP -0.115000 12.0110 0 9766 AY 4 PET HD1 HP 0.115000 1.0080 0 9767 AY 4 PET CE1 CAP -0.115000 12.0110 0 9768 AY 4 PET HE1 HP 0.115000 1.0080 0 9769 AY 4 PET CD2 CAP -0.115000 12.0110 0 9770 AY 4 PET HD2 HP 0.115000 1.0080 0 9771 AY 4 PET CE2 CAP -0.115000 12.0110 0 9772 AY 4 PET HE2 HP 0.115000 1.0080 0 9773 AY 4 PET CG CAP 0.100000 12.0110 0 9774 AY 4 PET C1 CL 0.630000 12.0110 0 9775 AY 4 PET O11 OBL -0.520000 15.9990 0 9776 AY 4 PET O12 OSL -0.340000 15.9990 0 9777 AY 4 PET C3 CTL2 -0.050000 12.0110 0 9778 AY 4 PET H31 HAL2 0.090000 1.0080 0 9779 AY 4 PET H32 HAL2 0.090000 1.0080 0 9780 AY 4 PET CZ CAP 0.100000 12.0110 0 9781 AY 4 PET C2 CL 0.630000 12.0110 0 9782 AY 4 PET O21 OBL -0.520000 15.9990 0 9783 AY 4 PET O22 OSL -0.340000 15.9990 0 9784 AY 4 PET C4 CTL2 -0.050000 12.0110 0 9785 AY 4 PET H41 HAL2 0.090000 1.0080 0 9786 AY 4 PET H42 HAL2 0.090000 1.0080 0 9787 AY 5 PET CD1 CAP -0.115000 12.0110 0 9788 AY 5 PET HD1 HP 0.115000 1.0080 0 9789 AY 5 PET CE1 CAP -0.115000 12.0110 0 9790 AY 5 PET HE1 HP 0.115000 1.0080 0 9791 AY 5 PET CD2 CAP -0.115000 12.0110 0 9792 AY 5 PET HD2 HP 0.115000 1.0080 0 9793 AY 5 PET CE2 CAP -0.115000 12.0110 0 9794 AY 5 PET HE2 HP 0.115000 1.0080 0 9795 AY 5 PET CG CAP 0.100000 12.0110 0 9796 AY 5 PET C1 CL 0.630000 12.0110 0 9797 AY 5 PET O11 OBL -0.520000 15.9990 0 9798 AY 5 PET O12 OSL -0.340000 15.9990 0 9799 AY 5 PET C3 CTL2 -0.050000 12.0110 0 9800 AY 5 PET H31 HAL2 0.090000 1.0080 0 9801 AY 5 PET H32 HAL2 0.090000 1.0080 0 9802 AY 5 PET CZ CAP 0.100000 12.0110 0 9803 AY 5 PET C2 CL 0.630000 12.0110 0 9804 AY 5 PET O21 OBL -0.520000 15.9990 0 9805 AY 5 PET O22 OSL -0.340000 15.9990 0 9806 AY 5 PET C4 CTL2 -0.050000 12.0110 0 9807 AY 5 PET H41 HAL2 0.090000 1.0080 0 9808 AY 5 PET H42 HAL2 0.090000 1.0080 0 9809 AY 6 PET CD1 CAP -0.115000 12.0110 0 9810 AY 6 PET HD1 HP 0.115000 1.0080 0 9811 AY 6 PET CE1 CAP -0.115000 12.0110 0 9812 AY 6 PET HE1 HP 0.115000 1.0080 0 9813 AY 6 PET CD2 CAP -0.115000 12.0110 0 9814 AY 6 PET HD2 HP 0.115000 1.0080 0 9815 AY 6 PET CE2 CAP -0.115000 12.0110 0 9816 AY 6 PET HE2 HP 0.115000 1.0080 0 9817 AY 6 PET CG CAP 0.100000 12.0110 0 9818 AY 6 PET C1 CL 0.630000 12.0110 0 9819 AY 6 PET O11 OBL -0.520000 15.9990 0 9820 AY 6 PET O12 OSL -0.340000 15.9990 0 9821 AY 6 PET C3 CTL2 -0.050000 12.0110 0 9822 AY 6 PET H31 HAL2 0.090000 1.0080 0 9823 AY 6 PET H32 HAL2 0.090000 1.0080 0 9824 AY 6 PET CZ CAP 0.100000 12.0110 0 9825 AY 6 PET C2 CL 0.630000 12.0110 0 9826 AY 6 PET O21 OBL -0.520000 15.9990 0 9827 AY 6 PET O22 OSL -0.340000 15.9990 0 9828 AY 6 PET C4 CTL2 -0.050000 12.0110 0 9829 AY 6 PET H41 HAL2 0.090000 1.0080 0 9830 AY 6 PET H42 HAL2 0.090000 1.0080 0 9831 AY 7 PET CD1 CAP -0.115000 12.0110 0 9832 AY 7 PET HD1 HP 0.115000 1.0080 0 9833 AY 7 PET CE1 CAP -0.115000 12.0110 0 9834 AY 7 PET HE1 HP 0.115000 1.0080 0 9835 AY 7 PET CD2 CAP -0.115000 12.0110 0 9836 AY 7 PET HD2 HP 0.115000 1.0080 0 9837 AY 7 PET CE2 CAP -0.115000 12.0110 0 9838 AY 7 PET HE2 HP 0.115000 1.0080 0 9839 AY 7 PET CG CAP 0.100000 12.0110 0 9840 AY 7 PET C1 CL 0.630000 12.0110 0 9841 AY 7 PET O11 OBL -0.520000 15.9990 0 9842 AY 7 PET O12 OSL -0.340000 15.9990 0 9843 AY 7 PET C3 CTL2 -0.050000 12.0110 0 9844 AY 7 PET H31 HAL2 0.090000 1.0080 0 9845 AY 7 PET H32 HAL2 0.090000 1.0080 0 9846 AY 7 PET CZ CAP 0.100000 12.0110 0 9847 AY 7 PET C2 CL 0.630000 12.0110 0 9848 AY 7 PET O21 OBL -0.520000 15.9990 0 9849 AY 7 PET O22 OSL -0.340000 15.9990 0 9850 AY 7 PET C4 CTL2 -0.050000 12.0110 0 9851 AY 7 PET H41 HAL2 0.090000 1.0080 0 9852 AY 7 PET H42 HAL2 0.090000 1.0080 0 9853 AY 8 PET CD1 CAP -0.115000 12.0110 0 9854 AY 8 PET HD1 HP 0.115000 1.0080 0 9855 AY 8 PET CE1 CAP -0.115000 12.0110 0 9856 AY 8 PET HE1 HP 0.115000 1.0080 0 9857 AY 8 PET CD2 CAP -0.115000 12.0110 0 9858 AY 8 PET HD2 HP 0.115000 1.0080 0 9859 AY 8 PET CE2 CAP -0.115000 12.0110 0 9860 AY 8 PET HE2 HP 0.115000 1.0080 0 9861 AY 8 PET CG CAP 0.100000 12.0110 0 9862 AY 8 PET C1 CL 0.630000 12.0110 0 9863 AY 8 PET O11 OBL -0.520000 15.9990 0 9864 AY 8 PET O12 OSL -0.340000 15.9990 0 9865 AY 8 PET C3 CTL2 -0.050000 12.0110 0 9866 AY 8 PET H31 HAL2 0.090000 1.0080 0 9867 AY 8 PET H32 HAL2 0.090000 1.0080 0 9868 AY 8 PET CZ CAP 0.100000 12.0110 0 9869 AY 8 PET C2 CL 0.630000 12.0110 0 9870 AY 8 PET O21 OBL -0.520000 15.9990 0 9871 AY 8 PET O22 OSL -0.340000 15.9990 0 9872 AY 8 PET C4 CTL2 -0.050000 12.0110 0 9873 AY 8 PET H41 HAL2 0.090000 1.0080 0 9874 AY 8 PET H42 HAL2 0.090000 1.0080 0 9875 AY 9 PET C1 CD 0.750000 12.0110 0 9876 AY 9 PET O11 OB -0.550000 15.9990 0 9877 AY 9 PET O12 OH1 -0.610000 15.9990 0 9878 AY 9 PET CG CAP -0.030000 12.0110 0 9879 AY 9 PET H12 H 0.440000 1.0080 0 9880 AY 9 PET CD1 CAP -0.115000 12.0110 0 9881 AY 9 PET HD1 HP 0.115000 1.0080 0 9882 AY 9 PET CE1 CAP -0.115000 12.0110 0 9883 AY 9 PET HE1 HP 0.115000 1.0080 0 9884 AY 9 PET CD2 CAP -0.115000 12.0110 0 9885 AY 9 PET HD2 HP 0.115000 1.0080 0 9886 AY 9 PET CE2 CAP -0.115000 12.0110 0 9887 AY 9 PET HE2 HP 0.115000 1.0080 0 9888 AY 9 PET CZ CAP 0.100000 12.0110 0 9889 AY 9 PET C2 CL 0.630000 12.0110 0 9890 AY 9 PET O21 OBL -0.520000 15.9990 0 9891 AY 9 PET O22 OSL -0.340000 15.9990 0 9892 AY 9 PET C4 CTL2 -0.050000 12.0110 0 9893 AY 9 PET H41 HAL2 0.090000 1.0080 0 9894 AY 9 PET H42 HAL2 0.090000 1.0080 0 9895 AZ 1 PET C2 CD 0.750000 12.0110 0 9896 AZ 1 PET O21 OB -0.550000 15.9990 0 9897 AZ 1 PET O22 OH1 -0.610000 15.9990 0 9898 AZ 1 PET CZ CAP -0.030000 12.0110 0 9899 AZ 1 PET H22 H 0.440000 1.0080 0 9900 AZ 1 PET CD1 CAP -0.115000 12.0110 0 9901 AZ 1 PET HD1 HP 0.115000 1.0080 0 9902 AZ 1 PET CE1 CAP -0.115000 12.0110 0 9903 AZ 1 PET HE1 HP 0.115000 1.0080 0 9904 AZ 1 PET CD2 CAP -0.115000 12.0110 0 9905 AZ 1 PET HD2 HP 0.115000 1.0080 0 9906 AZ 1 PET CE2 CAP -0.115000 12.0110 0 9907 AZ 1 PET HE2 HP 0.115000 1.0080 0 9908 AZ 1 PET CG CAP 0.100000 12.0110 0 9909 AZ 1 PET C1 CL 0.630000 12.0110 0 9910 AZ 1 PET O11 OBL -0.520000 15.9990 0 9911 AZ 1 PET O12 OSL -0.340000 15.9990 0 9912 AZ 1 PET C3 CTL2 -0.050000 12.0110 0 9913 AZ 1 PET H31 HAL2 0.090000 1.0080 0 9914 AZ 1 PET H32 HAL2 0.090000 1.0080 0 9915 AZ 2 PET CD1 CAP -0.115000 12.0110 0 9916 AZ 2 PET HD1 HP 0.115000 1.0080 0 9917 AZ 2 PET CE1 CAP -0.115000 12.0110 0 9918 AZ 2 PET HE1 HP 0.115000 1.0080 0 9919 AZ 2 PET CD2 CAP -0.115000 12.0110 0 9920 AZ 2 PET HD2 HP 0.115000 1.0080 0 9921 AZ 2 PET CE2 CAP -0.115000 12.0110 0 9922 AZ 2 PET HE2 HP 0.115000 1.0080 0 9923 AZ 2 PET CG CAP 0.100000 12.0110 0 9924 AZ 2 PET C1 CL 0.630000 12.0110 0 9925 AZ 2 PET O11 OBL -0.520000 15.9990 0 9926 AZ 2 PET O12 OSL -0.340000 15.9990 0 9927 AZ 2 PET C3 CTL2 -0.050000 12.0110 0 9928 AZ 2 PET H31 HAL2 0.090000 1.0080 0 9929 AZ 2 PET H32 HAL2 0.090000 1.0080 0 9930 AZ 2 PET CZ CAP 0.100000 12.0110 0 9931 AZ 2 PET C2 CL 0.630000 12.0110 0 9932 AZ 2 PET O21 OBL -0.520000 15.9990 0 9933 AZ 2 PET O22 OSL -0.340000 15.9990 0 9934 AZ 2 PET C4 CTL2 -0.050000 12.0110 0 9935 AZ 2 PET H41 HAL2 0.090000 1.0080 0 9936 AZ 2 PET H42 HAL2 0.090000 1.0080 0 9937 AZ 3 PET CD1 CAP -0.115000 12.0110 0 9938 AZ 3 PET HD1 HP 0.115000 1.0080 0 9939 AZ 3 PET CE1 CAP -0.115000 12.0110 0 9940 AZ 3 PET HE1 HP 0.115000 1.0080 0 9941 AZ 3 PET CD2 CAP -0.115000 12.0110 0 9942 AZ 3 PET HD2 HP 0.115000 1.0080 0 9943 AZ 3 PET CE2 CAP -0.115000 12.0110 0 9944 AZ 3 PET HE2 HP 0.115000 1.0080 0 9945 AZ 3 PET CG CAP 0.100000 12.0110 0 9946 AZ 3 PET C1 CL 0.630000 12.0110 0 9947 AZ 3 PET O11 OBL -0.520000 15.9990 0 9948 AZ 3 PET O12 OSL -0.340000 15.9990 0 9949 AZ 3 PET C3 CTL2 -0.050000 12.0110 0 9950 AZ 3 PET H31 HAL2 0.090000 1.0080 0 9951 AZ 3 PET H32 HAL2 0.090000 1.0080 0 9952 AZ 3 PET CZ CAP 0.100000 12.0110 0 9953 AZ 3 PET C2 CL 0.630000 12.0110 0 9954 AZ 3 PET O21 OBL -0.520000 15.9990 0 9955 AZ 3 PET O22 OSL -0.340000 15.9990 0 9956 AZ 3 PET C4 CTL2 -0.050000 12.0110 0 9957 AZ 3 PET H41 HAL2 0.090000 1.0080 0 9958 AZ 3 PET H42 HAL2 0.090000 1.0080 0 9959 AZ 4 PET CD1 CAP -0.115000 12.0110 0 9960 AZ 4 PET HD1 HP 0.115000 1.0080 0 9961 AZ 4 PET CE1 CAP -0.115000 12.0110 0 9962 AZ 4 PET HE1 HP 0.115000 1.0080 0 9963 AZ 4 PET CD2 CAP -0.115000 12.0110 0 9964 AZ 4 PET HD2 HP 0.115000 1.0080 0 9965 AZ 4 PET CE2 CAP -0.115000 12.0110 0 9966 AZ 4 PET HE2 HP 0.115000 1.0080 0 9967 AZ 4 PET CG CAP 0.100000 12.0110 0 9968 AZ 4 PET C1 CL 0.630000 12.0110 0 9969 AZ 4 PET O11 OBL -0.520000 15.9990 0 9970 AZ 4 PET O12 OSL -0.340000 15.9990 0 9971 AZ 4 PET C3 CTL2 -0.050000 12.0110 0 9972 AZ 4 PET H31 HAL2 0.090000 1.0080 0 9973 AZ 4 PET H32 HAL2 0.090000 1.0080 0 9974 AZ 4 PET CZ CAP 0.100000 12.0110 0 9975 AZ 4 PET C2 CL 0.630000 12.0110 0 9976 AZ 4 PET O21 OBL -0.520000 15.9990 0 9977 AZ 4 PET O22 OSL -0.340000 15.9990 0 9978 AZ 4 PET C4 CTL2 -0.050000 12.0110 0 9979 AZ 4 PET H41 HAL2 0.090000 1.0080 0 9980 AZ 4 PET H42 HAL2 0.090000 1.0080 0 9981 AZ 5 PET CD1 CAP -0.115000 12.0110 0 9982 AZ 5 PET HD1 HP 0.115000 1.0080 0 9983 AZ 5 PET CE1 CAP -0.115000 12.0110 0 9984 AZ 5 PET HE1 HP 0.115000 1.0080 0 9985 AZ 5 PET CD2 CAP -0.115000 12.0110 0 9986 AZ 5 PET HD2 HP 0.115000 1.0080 0 9987 AZ 5 PET CE2 CAP -0.115000 12.0110 0 9988 AZ 5 PET HE2 HP 0.115000 1.0080 0 9989 AZ 5 PET CG CAP 0.100000 12.0110 0 9990 AZ 5 PET C1 CL 0.630000 12.0110 0 9991 AZ 5 PET O11 OBL -0.520000 15.9990 0 9992 AZ 5 PET O12 OSL -0.340000 15.9990 0 9993 AZ 5 PET C3 CTL2 -0.050000 12.0110 0 9994 AZ 5 PET H31 HAL2 0.090000 1.0080 0 9995 AZ 5 PET H32 HAL2 0.090000 1.0080 0 9996 AZ 5 PET CZ CAP 0.100000 12.0110 0 9997 AZ 5 PET C2 CL 0.630000 12.0110 0 9998 AZ 5 PET O21 OBL -0.520000 15.9990 0 9999 AZ 5 PET O22 OSL -0.340000 15.9990 0 10000 AZ 5 PET C4 CTL2 -0.050000 12.0110 0 10001 AZ 5 PET H41 HAL2 0.090000 1.0080 0 10002 AZ 5 PET H42 HAL2 0.090000 1.0080 0 10003 AZ 6 PET CD1 CAP -0.115000 12.0110 0 10004 AZ 6 PET HD1 HP 0.115000 1.0080 0 10005 AZ 6 PET CE1 CAP -0.115000 12.0110 0 10006 AZ 6 PET HE1 HP 0.115000 1.0080 0 10007 AZ 6 PET CD2 CAP -0.115000 12.0110 0 10008 AZ 6 PET HD2 HP 0.115000 1.0080 0 10009 AZ 6 PET CE2 CAP -0.115000 12.0110 0 10010 AZ 6 PET HE2 HP 0.115000 1.0080 0 10011 AZ 6 PET CG CAP 0.100000 12.0110 0 10012 AZ 6 PET C1 CL 0.630000 12.0110 0 10013 AZ 6 PET O11 OBL -0.520000 15.9990 0 10014 AZ 6 PET O12 OSL -0.340000 15.9990 0 10015 AZ 6 PET C3 CTL2 -0.050000 12.0110 0 10016 AZ 6 PET H31 HAL2 0.090000 1.0080 0 10017 AZ 6 PET H32 HAL2 0.090000 1.0080 0 10018 AZ 6 PET CZ CAP 0.100000 12.0110 0 10019 AZ 6 PET C2 CL 0.630000 12.0110 0 10020 AZ 6 PET O21 OBL -0.520000 15.9990 0 10021 AZ 6 PET O22 OSL -0.340000 15.9990 0 10022 AZ 6 PET C4 CTL2 -0.050000 12.0110 0 10023 AZ 6 PET H41 HAL2 0.090000 1.0080 0 10024 AZ 6 PET H42 HAL2 0.090000 1.0080 0 10025 AZ 7 PET CD1 CAP -0.115000 12.0110 0 10026 AZ 7 PET HD1 HP 0.115000 1.0080 0 10027 AZ 7 PET CE1 CAP -0.115000 12.0110 0 10028 AZ 7 PET HE1 HP 0.115000 1.0080 0 10029 AZ 7 PET CD2 CAP -0.115000 12.0110 0 10030 AZ 7 PET HD2 HP 0.115000 1.0080 0 10031 AZ 7 PET CE2 CAP -0.115000 12.0110 0 10032 AZ 7 PET HE2 HP 0.115000 1.0080 0 10033 AZ 7 PET CG CAP 0.100000 12.0110 0 10034 AZ 7 PET C1 CL 0.630000 12.0110 0 10035 AZ 7 PET O11 OBL -0.520000 15.9990 0 10036 AZ 7 PET O12 OSL -0.340000 15.9990 0 10037 AZ 7 PET C3 CTL2 -0.050000 12.0110 0 10038 AZ 7 PET H31 HAL2 0.090000 1.0080 0 10039 AZ 7 PET H32 HAL2 0.090000 1.0080 0 10040 AZ 7 PET CZ CAP 0.100000 12.0110 0 10041 AZ 7 PET C2 CL 0.630000 12.0110 0 10042 AZ 7 PET O21 OBL -0.520000 15.9990 0 10043 AZ 7 PET O22 OSL -0.340000 15.9990 0 10044 AZ 7 PET C4 CTL2 -0.050000 12.0110 0 10045 AZ 7 PET H41 HAL2 0.090000 1.0080 0 10046 AZ 7 PET H42 HAL2 0.090000 1.0080 0 10047 AZ 8 PET CD1 CAP -0.115000 12.0110 0 10048 AZ 8 PET HD1 HP 0.115000 1.0080 0 10049 AZ 8 PET CE1 CAP -0.115000 12.0110 0 10050 AZ 8 PET HE1 HP 0.115000 1.0080 0 10051 AZ 8 PET CD2 CAP -0.115000 12.0110 0 10052 AZ 8 PET HD2 HP 0.115000 1.0080 0 10053 AZ 8 PET CE2 CAP -0.115000 12.0110 0 10054 AZ 8 PET HE2 HP 0.115000 1.0080 0 10055 AZ 8 PET CG CAP 0.100000 12.0110 0 10056 AZ 8 PET C1 CL 0.630000 12.0110 0 10057 AZ 8 PET O11 OBL -0.520000 15.9990 0 10058 AZ 8 PET O12 OSL -0.340000 15.9990 0 10059 AZ 8 PET C3 CTL2 -0.050000 12.0110 0 10060 AZ 8 PET H31 HAL2 0.090000 1.0080 0 10061 AZ 8 PET H32 HAL2 0.090000 1.0080 0 10062 AZ 8 PET CZ CAP 0.100000 12.0110 0 10063 AZ 8 PET C2 CL 0.630000 12.0110 0 10064 AZ 8 PET O21 OBL -0.520000 15.9990 0 10065 AZ 8 PET O22 OSL -0.340000 15.9990 0 10066 AZ 8 PET C4 CTL2 -0.050000 12.0110 0 10067 AZ 8 PET H41 HAL2 0.090000 1.0080 0 10068 AZ 8 PET H42 HAL2 0.090000 1.0080 0 10069 AZ 9 PET C1 CD 0.750000 12.0110 0 10070 AZ 9 PET O11 OB -0.550000 15.9990 0 10071 AZ 9 PET O12 OH1 -0.610000 15.9990 0 10072 AZ 9 PET CG CAP -0.030000 12.0110 0 10073 AZ 9 PET H12 H 0.440000 1.0080 0 10074 AZ 9 PET CD1 CAP -0.115000 12.0110 0 10075 AZ 9 PET HD1 HP 0.115000 1.0080 0 10076 AZ 9 PET CE1 CAP -0.115000 12.0110 0 10077 AZ 9 PET HE1 HP 0.115000 1.0080 0 10078 AZ 9 PET CD2 CAP -0.115000 12.0110 0 10079 AZ 9 PET HD2 HP 0.115000 1.0080 0 10080 AZ 9 PET CE2 CAP -0.115000 12.0110 0 10081 AZ 9 PET HE2 HP 0.115000 1.0080 0 10082 AZ 9 PET CZ CAP 0.100000 12.0110 0 10083 AZ 9 PET C2 CL 0.630000 12.0110 0 10084 AZ 9 PET O21 OBL -0.520000 15.9990 0 10085 AZ 9 PET O22 OSL -0.340000 15.9990 0 10086 AZ 9 PET C4 CTL2 -0.050000 12.0110 0 10087 AZ 9 PET H41 HAL2 0.090000 1.0080 0 10088 AZ 9 PET H42 HAL2 0.090000 1.0080 0 10089 BA 1 PET C2 CD 0.750000 12.0110 0 10090 BA 1 PET O21 OB -0.550000 15.9990 0 10091 BA 1 PET O22 OH1 -0.610000 15.9990 0 10092 BA 1 PET CZ CAP -0.030000 12.0110 0 10093 BA 1 PET H22 H 0.440000 1.0080 0 10094 BA 1 PET CD1 CAP -0.115000 12.0110 0 10095 BA 1 PET HD1 HP 0.115000 1.0080 0 10096 BA 1 PET CE1 CAP -0.115000 12.0110 0 10097 BA 1 PET HE1 HP 0.115000 1.0080 0 10098 BA 1 PET CD2 CAP -0.115000 12.0110 0 10099 BA 1 PET HD2 HP 0.115000 1.0080 0 10100 BA 1 PET CE2 CAP -0.115000 12.0110 0 10101 BA 1 PET HE2 HP 0.115000 1.0080 0 10102 BA 1 PET CG CAP 0.100000 12.0110 0 10103 BA 1 PET C1 CL 0.630000 12.0110 0 10104 BA 1 PET O11 OBL -0.520000 15.9990 0 10105 BA 1 PET O12 OSL -0.340000 15.9990 0 10106 BA 1 PET C3 CTL2 -0.050000 12.0110 0 10107 BA 1 PET H31 HAL2 0.090000 1.0080 0 10108 BA 1 PET H32 HAL2 0.090000 1.0080 0 10109 BA 2 PET CD1 CAP -0.115000 12.0110 0 10110 BA 2 PET HD1 HP 0.115000 1.0080 0 10111 BA 2 PET CE1 CAP -0.115000 12.0110 0 10112 BA 2 PET HE1 HP 0.115000 1.0080 0 10113 BA 2 PET CD2 CAP -0.115000 12.0110 0 10114 BA 2 PET HD2 HP 0.115000 1.0080 0 10115 BA 2 PET CE2 CAP -0.115000 12.0110 0 10116 BA 2 PET HE2 HP 0.115000 1.0080 0 10117 BA 2 PET CG CAP 0.100000 12.0110 0 10118 BA 2 PET C1 CL 0.630000 12.0110 0 10119 BA 2 PET O11 OBL -0.520000 15.9990 0 10120 BA 2 PET O12 OSL -0.340000 15.9990 0 10121 BA 2 PET C3 CTL2 -0.050000 12.0110 0 10122 BA 2 PET H31 HAL2 0.090000 1.0080 0 10123 BA 2 PET H32 HAL2 0.090000 1.0080 0 10124 BA 2 PET CZ CAP 0.100000 12.0110 0 10125 BA 2 PET C2 CL 0.630000 12.0110 0 10126 BA 2 PET O21 OBL -0.520000 15.9990 0 10127 BA 2 PET O22 OSL -0.340000 15.9990 0 10128 BA 2 PET C4 CTL2 -0.050000 12.0110 0 10129 BA 2 PET H41 HAL2 0.090000 1.0080 0 10130 BA 2 PET H42 HAL2 0.090000 1.0080 0 10131 BA 3 PET CD1 CAP -0.115000 12.0110 0 10132 BA 3 PET HD1 HP 0.115000 1.0080 0 10133 BA 3 PET CE1 CAP -0.115000 12.0110 0 10134 BA 3 PET HE1 HP 0.115000 1.0080 0 10135 BA 3 PET CD2 CAP -0.115000 12.0110 0 10136 BA 3 PET HD2 HP 0.115000 1.0080 0 10137 BA 3 PET CE2 CAP -0.115000 12.0110 0 10138 BA 3 PET HE2 HP 0.115000 1.0080 0 10139 BA 3 PET CG CAP 0.100000 12.0110 0 10140 BA 3 PET C1 CL 0.630000 12.0110 0 10141 BA 3 PET O11 OBL -0.520000 15.9990 0 10142 BA 3 PET O12 OSL -0.340000 15.9990 0 10143 BA 3 PET C3 CTL2 -0.050000 12.0110 0 10144 BA 3 PET H31 HAL2 0.090000 1.0080 0 10145 BA 3 PET H32 HAL2 0.090000 1.0080 0 10146 BA 3 PET CZ CAP 0.100000 12.0110 0 10147 BA 3 PET C2 CL 0.630000 12.0110 0 10148 BA 3 PET O21 OBL -0.520000 15.9990 0 10149 BA 3 PET O22 OSL -0.340000 15.9990 0 10150 BA 3 PET C4 CTL2 -0.050000 12.0110 0 10151 BA 3 PET H41 HAL2 0.090000 1.0080 0 10152 BA 3 PET H42 HAL2 0.090000 1.0080 0 10153 BA 4 PET CD1 CAP -0.115000 12.0110 0 10154 BA 4 PET HD1 HP 0.115000 1.0080 0 10155 BA 4 PET CE1 CAP -0.115000 12.0110 0 10156 BA 4 PET HE1 HP 0.115000 1.0080 0 10157 BA 4 PET CD2 CAP -0.115000 12.0110 0 10158 BA 4 PET HD2 HP 0.115000 1.0080 0 10159 BA 4 PET CE2 CAP -0.115000 12.0110 0 10160 BA 4 PET HE2 HP 0.115000 1.0080 0 10161 BA 4 PET CG CAP 0.100000 12.0110 0 10162 BA 4 PET C1 CL 0.630000 12.0110 0 10163 BA 4 PET O11 OBL -0.520000 15.9990 0 10164 BA 4 PET O12 OSL -0.340000 15.9990 0 10165 BA 4 PET C3 CTL2 -0.050000 12.0110 0 10166 BA 4 PET H31 HAL2 0.090000 1.0080 0 10167 BA 4 PET H32 HAL2 0.090000 1.0080 0 10168 BA 4 PET CZ CAP 0.100000 12.0110 0 10169 BA 4 PET C2 CL 0.630000 12.0110 0 10170 BA 4 PET O21 OBL -0.520000 15.9990 0 10171 BA 4 PET O22 OSL -0.340000 15.9990 0 10172 BA 4 PET C4 CTL2 -0.050000 12.0110 0 10173 BA 4 PET H41 HAL2 0.090000 1.0080 0 10174 BA 4 PET H42 HAL2 0.090000 1.0080 0 10175 BA 5 PET CD1 CAP -0.115000 12.0110 0 10176 BA 5 PET HD1 HP 0.115000 1.0080 0 10177 BA 5 PET CE1 CAP -0.115000 12.0110 0 10178 BA 5 PET HE1 HP 0.115000 1.0080 0 10179 BA 5 PET CD2 CAP -0.115000 12.0110 0 10180 BA 5 PET HD2 HP 0.115000 1.0080 0 10181 BA 5 PET CE2 CAP -0.115000 12.0110 0 10182 BA 5 PET HE2 HP 0.115000 1.0080 0 10183 BA 5 PET CG CAP 0.100000 12.0110 0 10184 BA 5 PET C1 CL 0.630000 12.0110 0 10185 BA 5 PET O11 OBL -0.520000 15.9990 0 10186 BA 5 PET O12 OSL -0.340000 15.9990 0 10187 BA 5 PET C3 CTL2 -0.050000 12.0110 0 10188 BA 5 PET H31 HAL2 0.090000 1.0080 0 10189 BA 5 PET H32 HAL2 0.090000 1.0080 0 10190 BA 5 PET CZ CAP 0.100000 12.0110 0 10191 BA 5 PET C2 CL 0.630000 12.0110 0 10192 BA 5 PET O21 OBL -0.520000 15.9990 0 10193 BA 5 PET O22 OSL -0.340000 15.9990 0 10194 BA 5 PET C4 CTL2 -0.050000 12.0110 0 10195 BA 5 PET H41 HAL2 0.090000 1.0080 0 10196 BA 5 PET H42 HAL2 0.090000 1.0080 0 10197 BA 6 PET CD1 CAP -0.115000 12.0110 0 10198 BA 6 PET HD1 HP 0.115000 1.0080 0 10199 BA 6 PET CE1 CAP -0.115000 12.0110 0 10200 BA 6 PET HE1 HP 0.115000 1.0080 0 10201 BA 6 PET CD2 CAP -0.115000 12.0110 0 10202 BA 6 PET HD2 HP 0.115000 1.0080 0 10203 BA 6 PET CE2 CAP -0.115000 12.0110 0 10204 BA 6 PET HE2 HP 0.115000 1.0080 0 10205 BA 6 PET CG CAP 0.100000 12.0110 0 10206 BA 6 PET C1 CL 0.630000 12.0110 0 10207 BA 6 PET O11 OBL -0.520000 15.9990 0 10208 BA 6 PET O12 OSL -0.340000 15.9990 0 10209 BA 6 PET C3 CTL2 -0.050000 12.0110 0 10210 BA 6 PET H31 HAL2 0.090000 1.0080 0 10211 BA 6 PET H32 HAL2 0.090000 1.0080 0 10212 BA 6 PET CZ CAP 0.100000 12.0110 0 10213 BA 6 PET C2 CL 0.630000 12.0110 0 10214 BA 6 PET O21 OBL -0.520000 15.9990 0 10215 BA 6 PET O22 OSL -0.340000 15.9990 0 10216 BA 6 PET C4 CTL2 -0.050000 12.0110 0 10217 BA 6 PET H41 HAL2 0.090000 1.0080 0 10218 BA 6 PET H42 HAL2 0.090000 1.0080 0 10219 BA 7 PET CD1 CAP -0.115000 12.0110 0 10220 BA 7 PET HD1 HP 0.115000 1.0080 0 10221 BA 7 PET CE1 CAP -0.115000 12.0110 0 10222 BA 7 PET HE1 HP 0.115000 1.0080 0 10223 BA 7 PET CD2 CAP -0.115000 12.0110 0 10224 BA 7 PET HD2 HP 0.115000 1.0080 0 10225 BA 7 PET CE2 CAP -0.115000 12.0110 0 10226 BA 7 PET HE2 HP 0.115000 1.0080 0 10227 BA 7 PET CG CAP 0.100000 12.0110 0 10228 BA 7 PET C1 CL 0.630000 12.0110 0 10229 BA 7 PET O11 OBL -0.520000 15.9990 0 10230 BA 7 PET O12 OSL -0.340000 15.9990 0 10231 BA 7 PET C3 CTL2 -0.050000 12.0110 0 10232 BA 7 PET H31 HAL2 0.090000 1.0080 0 10233 BA 7 PET H32 HAL2 0.090000 1.0080 0 10234 BA 7 PET CZ CAP 0.100000 12.0110 0 10235 BA 7 PET C2 CL 0.630000 12.0110 0 10236 BA 7 PET O21 OBL -0.520000 15.9990 0 10237 BA 7 PET O22 OSL -0.340000 15.9990 0 10238 BA 7 PET C4 CTL2 -0.050000 12.0110 0 10239 BA 7 PET H41 HAL2 0.090000 1.0080 0 10240 BA 7 PET H42 HAL2 0.090000 1.0080 0 10241 BA 8 PET CD1 CAP -0.115000 12.0110 0 10242 BA 8 PET HD1 HP 0.115000 1.0080 0 10243 BA 8 PET CE1 CAP -0.115000 12.0110 0 10244 BA 8 PET HE1 HP 0.115000 1.0080 0 10245 BA 8 PET CD2 CAP -0.115000 12.0110 0 10246 BA 8 PET HD2 HP 0.115000 1.0080 0 10247 BA 8 PET CE2 CAP -0.115000 12.0110 0 10248 BA 8 PET HE2 HP 0.115000 1.0080 0 10249 BA 8 PET CG CAP 0.100000 12.0110 0 10250 BA 8 PET C1 CL 0.630000 12.0110 0 10251 BA 8 PET O11 OBL -0.520000 15.9990 0 10252 BA 8 PET O12 OSL -0.340000 15.9990 0 10253 BA 8 PET C3 CTL2 -0.050000 12.0110 0 10254 BA 8 PET H31 HAL2 0.090000 1.0080 0 10255 BA 8 PET H32 HAL2 0.090000 1.0080 0 10256 BA 8 PET CZ CAP 0.100000 12.0110 0 10257 BA 8 PET C2 CL 0.630000 12.0110 0 10258 BA 8 PET O21 OBL -0.520000 15.9990 0 10259 BA 8 PET O22 OSL -0.340000 15.9990 0 10260 BA 8 PET C4 CTL2 -0.050000 12.0110 0 10261 BA 8 PET H41 HAL2 0.090000 1.0080 0 10262 BA 8 PET H42 HAL2 0.090000 1.0080 0 10263 BA 9 PET C1 CD 0.750000 12.0110 0 10264 BA 9 PET O11 OB -0.550000 15.9990 0 10265 BA 9 PET O12 OH1 -0.610000 15.9990 0 10266 BA 9 PET CG CAP -0.030000 12.0110 0 10267 BA 9 PET H12 H 0.440000 1.0080 0 10268 BA 9 PET CD1 CAP -0.115000 12.0110 0 10269 BA 9 PET HD1 HP 0.115000 1.0080 0 10270 BA 9 PET CE1 CAP -0.115000 12.0110 0 10271 BA 9 PET HE1 HP 0.115000 1.0080 0 10272 BA 9 PET CD2 CAP -0.115000 12.0110 0 10273 BA 9 PET HD2 HP 0.115000 1.0080 0 10274 BA 9 PET CE2 CAP -0.115000 12.0110 0 10275 BA 9 PET HE2 HP 0.115000 1.0080 0 10276 BA 9 PET CZ CAP 0.100000 12.0110 0 10277 BA 9 PET C2 CL 0.630000 12.0110 0 10278 BA 9 PET O21 OBL -0.520000 15.9990 0 10279 BA 9 PET O22 OSL -0.340000 15.9990 0 10280 BA 9 PET C4 CTL2 -0.050000 12.0110 0 10281 BA 9 PET H41 HAL2 0.090000 1.0080 0 10282 BA 9 PET H42 HAL2 0.090000 1.0080 0 10283 BB 1 PET C2 CD 0.750000 12.0110 0 10284 BB 1 PET O21 OB -0.550000 15.9990 0 10285 BB 1 PET O22 OH1 -0.610000 15.9990 0 10286 BB 1 PET CZ CAP -0.030000 12.0110 0 10287 BB 1 PET H22 H 0.440000 1.0080 0 10288 BB 1 PET CD1 CAP -0.115000 12.0110 0 10289 BB 1 PET HD1 HP 0.115000 1.0080 0 10290 BB 1 PET CE1 CAP -0.115000 12.0110 0 10291 BB 1 PET HE1 HP 0.115000 1.0080 0 10292 BB 1 PET CD2 CAP -0.115000 12.0110 0 10293 BB 1 PET HD2 HP 0.115000 1.0080 0 10294 BB 1 PET CE2 CAP -0.115000 12.0110 0 10295 BB 1 PET HE2 HP 0.115000 1.0080 0 10296 BB 1 PET CG CAP 0.100000 12.0110 0 10297 BB 1 PET C1 CL 0.630000 12.0110 0 10298 BB 1 PET O11 OBL -0.520000 15.9990 0 10299 BB 1 PET O12 OSL -0.340000 15.9990 0 10300 BB 1 PET C3 CTL2 -0.050000 12.0110 0 10301 BB 1 PET H31 HAL2 0.090000 1.0080 0 10302 BB 1 PET H32 HAL2 0.090000 1.0080 0 10303 BB 2 PET CD1 CAP -0.115000 12.0110 0 10304 BB 2 PET HD1 HP 0.115000 1.0080 0 10305 BB 2 PET CE1 CAP -0.115000 12.0110 0 10306 BB 2 PET HE1 HP 0.115000 1.0080 0 10307 BB 2 PET CD2 CAP -0.115000 12.0110 0 10308 BB 2 PET HD2 HP 0.115000 1.0080 0 10309 BB 2 PET CE2 CAP -0.115000 12.0110 0 10310 BB 2 PET HE2 HP 0.115000 1.0080 0 10311 BB 2 PET CG CAP 0.100000 12.0110 0 10312 BB 2 PET C1 CL 0.630000 12.0110 0 10313 BB 2 PET O11 OBL -0.520000 15.9990 0 10314 BB 2 PET O12 OSL -0.340000 15.9990 0 10315 BB 2 PET C3 CTL2 -0.050000 12.0110 0 10316 BB 2 PET H31 HAL2 0.090000 1.0080 0 10317 BB 2 PET H32 HAL2 0.090000 1.0080 0 10318 BB 2 PET CZ CAP 0.100000 12.0110 0 10319 BB 2 PET C2 CL 0.630000 12.0110 0 10320 BB 2 PET O21 OBL -0.520000 15.9990 0 10321 BB 2 PET O22 OSL -0.340000 15.9990 0 10322 BB 2 PET C4 CTL2 -0.050000 12.0110 0 10323 BB 2 PET H41 HAL2 0.090000 1.0080 0 10324 BB 2 PET H42 HAL2 0.090000 1.0080 0 10325 BB 3 PET CD1 CAP -0.115000 12.0110 0 10326 BB 3 PET HD1 HP 0.115000 1.0080 0 10327 BB 3 PET CE1 CAP -0.115000 12.0110 0 10328 BB 3 PET HE1 HP 0.115000 1.0080 0 10329 BB 3 PET CD2 CAP -0.115000 12.0110 0 10330 BB 3 PET HD2 HP 0.115000 1.0080 0 10331 BB 3 PET CE2 CAP -0.115000 12.0110 0 10332 BB 3 PET HE2 HP 0.115000 1.0080 0 10333 BB 3 PET CG CAP 0.100000 12.0110 0 10334 BB 3 PET C1 CL 0.630000 12.0110 0 10335 BB 3 PET O11 OBL -0.520000 15.9990 0 10336 BB 3 PET O12 OSL -0.340000 15.9990 0 10337 BB 3 PET C3 CTL2 -0.050000 12.0110 0 10338 BB 3 PET H31 HAL2 0.090000 1.0080 0 10339 BB 3 PET H32 HAL2 0.090000 1.0080 0 10340 BB 3 PET CZ CAP 0.100000 12.0110 0 10341 BB 3 PET C2 CL 0.630000 12.0110 0 10342 BB 3 PET O21 OBL -0.520000 15.9990 0 10343 BB 3 PET O22 OSL -0.340000 15.9990 0 10344 BB 3 PET C4 CTL2 -0.050000 12.0110 0 10345 BB 3 PET H41 HAL2 0.090000 1.0080 0 10346 BB 3 PET H42 HAL2 0.090000 1.0080 0 10347 BB 4 PET CD1 CAP -0.115000 12.0110 0 10348 BB 4 PET HD1 HP 0.115000 1.0080 0 10349 BB 4 PET CE1 CAP -0.115000 12.0110 0 10350 BB 4 PET HE1 HP 0.115000 1.0080 0 10351 BB 4 PET CD2 CAP -0.115000 12.0110 0 10352 BB 4 PET HD2 HP 0.115000 1.0080 0 10353 BB 4 PET CE2 CAP -0.115000 12.0110 0 10354 BB 4 PET HE2 HP 0.115000 1.0080 0 10355 BB 4 PET CG CAP 0.100000 12.0110 0 10356 BB 4 PET C1 CL 0.630000 12.0110 0 10357 BB 4 PET O11 OBL -0.520000 15.9990 0 10358 BB 4 PET O12 OSL -0.340000 15.9990 0 10359 BB 4 PET C3 CTL2 -0.050000 12.0110 0 10360 BB 4 PET H31 HAL2 0.090000 1.0080 0 10361 BB 4 PET H32 HAL2 0.090000 1.0080 0 10362 BB 4 PET CZ CAP 0.100000 12.0110 0 10363 BB 4 PET C2 CL 0.630000 12.0110 0 10364 BB 4 PET O21 OBL -0.520000 15.9990 0 10365 BB 4 PET O22 OSL -0.340000 15.9990 0 10366 BB 4 PET C4 CTL2 -0.050000 12.0110 0 10367 BB 4 PET H41 HAL2 0.090000 1.0080 0 10368 BB 4 PET H42 HAL2 0.090000 1.0080 0 10369 BB 5 PET CD1 CAP -0.115000 12.0110 0 10370 BB 5 PET HD1 HP 0.115000 1.0080 0 10371 BB 5 PET CE1 CAP -0.115000 12.0110 0 10372 BB 5 PET HE1 HP 0.115000 1.0080 0 10373 BB 5 PET CD2 CAP -0.115000 12.0110 0 10374 BB 5 PET HD2 HP 0.115000 1.0080 0 10375 BB 5 PET CE2 CAP -0.115000 12.0110 0 10376 BB 5 PET HE2 HP 0.115000 1.0080 0 10377 BB 5 PET CG CAP 0.100000 12.0110 0 10378 BB 5 PET C1 CL 0.630000 12.0110 0 10379 BB 5 PET O11 OBL -0.520000 15.9990 0 10380 BB 5 PET O12 OSL -0.340000 15.9990 0 10381 BB 5 PET C3 CTL2 -0.050000 12.0110 0 10382 BB 5 PET H31 HAL2 0.090000 1.0080 0 10383 BB 5 PET H32 HAL2 0.090000 1.0080 0 10384 BB 5 PET CZ CAP 0.100000 12.0110 0 10385 BB 5 PET C2 CL 0.630000 12.0110 0 10386 BB 5 PET O21 OBL -0.520000 15.9990 0 10387 BB 5 PET O22 OSL -0.340000 15.9990 0 10388 BB 5 PET C4 CTL2 -0.050000 12.0110 0 10389 BB 5 PET H41 HAL2 0.090000 1.0080 0 10390 BB 5 PET H42 HAL2 0.090000 1.0080 0 10391 BB 6 PET CD1 CAP -0.115000 12.0110 0 10392 BB 6 PET HD1 HP 0.115000 1.0080 0 10393 BB 6 PET CE1 CAP -0.115000 12.0110 0 10394 BB 6 PET HE1 HP 0.115000 1.0080 0 10395 BB 6 PET CD2 CAP -0.115000 12.0110 0 10396 BB 6 PET HD2 HP 0.115000 1.0080 0 10397 BB 6 PET CE2 CAP -0.115000 12.0110 0 10398 BB 6 PET HE2 HP 0.115000 1.0080 0 10399 BB 6 PET CG CAP 0.100000 12.0110 0 10400 BB 6 PET C1 CL 0.630000 12.0110 0 10401 BB 6 PET O11 OBL -0.520000 15.9990 0 10402 BB 6 PET O12 OSL -0.340000 15.9990 0 10403 BB 6 PET C3 CTL2 -0.050000 12.0110 0 10404 BB 6 PET H31 HAL2 0.090000 1.0080 0 10405 BB 6 PET H32 HAL2 0.090000 1.0080 0 10406 BB 6 PET CZ CAP 0.100000 12.0110 0 10407 BB 6 PET C2 CL 0.630000 12.0110 0 10408 BB 6 PET O21 OBL -0.520000 15.9990 0 10409 BB 6 PET O22 OSL -0.340000 15.9990 0 10410 BB 6 PET C4 CTL2 -0.050000 12.0110 0 10411 BB 6 PET H41 HAL2 0.090000 1.0080 0 10412 BB 6 PET H42 HAL2 0.090000 1.0080 0 10413 BB 7 PET CD1 CAP -0.115000 12.0110 0 10414 BB 7 PET HD1 HP 0.115000 1.0080 0 10415 BB 7 PET CE1 CAP -0.115000 12.0110 0 10416 BB 7 PET HE1 HP 0.115000 1.0080 0 10417 BB 7 PET CD2 CAP -0.115000 12.0110 0 10418 BB 7 PET HD2 HP 0.115000 1.0080 0 10419 BB 7 PET CE2 CAP -0.115000 12.0110 0 10420 BB 7 PET HE2 HP 0.115000 1.0080 0 10421 BB 7 PET CG CAP 0.100000 12.0110 0 10422 BB 7 PET C1 CL 0.630000 12.0110 0 10423 BB 7 PET O11 OBL -0.520000 15.9990 0 10424 BB 7 PET O12 OSL -0.340000 15.9990 0 10425 BB 7 PET C3 CTL2 -0.050000 12.0110 0 10426 BB 7 PET H31 HAL2 0.090000 1.0080 0 10427 BB 7 PET H32 HAL2 0.090000 1.0080 0 10428 BB 7 PET CZ CAP 0.100000 12.0110 0 10429 BB 7 PET C2 CL 0.630000 12.0110 0 10430 BB 7 PET O21 OBL -0.520000 15.9990 0 10431 BB 7 PET O22 OSL -0.340000 15.9990 0 10432 BB 7 PET C4 CTL2 -0.050000 12.0110 0 10433 BB 7 PET H41 HAL2 0.090000 1.0080 0 10434 BB 7 PET H42 HAL2 0.090000 1.0080 0 10435 BB 8 PET CD1 CAP -0.115000 12.0110 0 10436 BB 8 PET HD1 HP 0.115000 1.0080 0 10437 BB 8 PET CE1 CAP -0.115000 12.0110 0 10438 BB 8 PET HE1 HP 0.115000 1.0080 0 10439 BB 8 PET CD2 CAP -0.115000 12.0110 0 10440 BB 8 PET HD2 HP 0.115000 1.0080 0 10441 BB 8 PET CE2 CAP -0.115000 12.0110 0 10442 BB 8 PET HE2 HP 0.115000 1.0080 0 10443 BB 8 PET CG CAP 0.100000 12.0110 0 10444 BB 8 PET C1 CL 0.630000 12.0110 0 10445 BB 8 PET O11 OBL -0.520000 15.9990 0 10446 BB 8 PET O12 OSL -0.340000 15.9990 0 10447 BB 8 PET C3 CTL2 -0.050000 12.0110 0 10448 BB 8 PET H31 HAL2 0.090000 1.0080 0 10449 BB 8 PET H32 HAL2 0.090000 1.0080 0 10450 BB 8 PET CZ CAP 0.100000 12.0110 0 10451 BB 8 PET C2 CL 0.630000 12.0110 0 10452 BB 8 PET O21 OBL -0.520000 15.9990 0 10453 BB 8 PET O22 OSL -0.340000 15.9990 0 10454 BB 8 PET C4 CTL2 -0.050000 12.0110 0 10455 BB 8 PET H41 HAL2 0.090000 1.0080 0 10456 BB 8 PET H42 HAL2 0.090000 1.0080 0 10457 BB 9 PET C1 CD 0.750000 12.0110 0 10458 BB 9 PET O11 OB -0.550000 15.9990 0 10459 BB 9 PET O12 OH1 -0.610000 15.9990 0 10460 BB 9 PET CG CAP -0.030000 12.0110 0 10461 BB 9 PET H12 H 0.440000 1.0080 0 10462 BB 9 PET CD1 CAP -0.115000 12.0110 0 10463 BB 9 PET HD1 HP 0.115000 1.0080 0 10464 BB 9 PET CE1 CAP -0.115000 12.0110 0 10465 BB 9 PET HE1 HP 0.115000 1.0080 0 10466 BB 9 PET CD2 CAP -0.115000 12.0110 0 10467 BB 9 PET HD2 HP 0.115000 1.0080 0 10468 BB 9 PET CE2 CAP -0.115000 12.0110 0 10469 BB 9 PET HE2 HP 0.115000 1.0080 0 10470 BB 9 PET CZ CAP 0.100000 12.0110 0 10471 BB 9 PET C2 CL 0.630000 12.0110 0 10472 BB 9 PET O21 OBL -0.520000 15.9990 0 10473 BB 9 PET O22 OSL -0.340000 15.9990 0 10474 BB 9 PET C4 CTL2 -0.050000 12.0110 0 10475 BB 9 PET H41 HAL2 0.090000 1.0080 0 10476 BB 9 PET H42 HAL2 0.090000 1.0080 0 10477 BC 1 PET C2 CD 0.750000 12.0110 0 10478 BC 1 PET O21 OB -0.550000 15.9990 0 10479 BC 1 PET O22 OH1 -0.610000 15.9990 0 10480 BC 1 PET CZ CAP -0.030000 12.0110 0 10481 BC 1 PET H22 H 0.440000 1.0080 0 10482 BC 1 PET CD1 CAP -0.115000 12.0110 0 10483 BC 1 PET HD1 HP 0.115000 1.0080 0 10484 BC 1 PET CE1 CAP -0.115000 12.0110 0 10485 BC 1 PET HE1 HP 0.115000 1.0080 0 10486 BC 1 PET CD2 CAP -0.115000 12.0110 0 10487 BC 1 PET HD2 HP 0.115000 1.0080 0 10488 BC 1 PET CE2 CAP -0.115000 12.0110 0 10489 BC 1 PET HE2 HP 0.115000 1.0080 0 10490 BC 1 PET CG CAP 0.100000 12.0110 0 10491 BC 1 PET C1 CL 0.630000 12.0110 0 10492 BC 1 PET O11 OBL -0.520000 15.9990 0 10493 BC 1 PET O12 OSL -0.340000 15.9990 0 10494 BC 1 PET C3 CTL2 -0.050000 12.0110 0 10495 BC 1 PET H31 HAL2 0.090000 1.0080 0 10496 BC 1 PET H32 HAL2 0.090000 1.0080 0 10497 BC 2 PET CD1 CAP -0.115000 12.0110 0 10498 BC 2 PET HD1 HP 0.115000 1.0080 0 10499 BC 2 PET CE1 CAP -0.115000 12.0110 0 10500 BC 2 PET HE1 HP 0.115000 1.0080 0 10501 BC 2 PET CD2 CAP -0.115000 12.0110 0 10502 BC 2 PET HD2 HP 0.115000 1.0080 0 10503 BC 2 PET CE2 CAP -0.115000 12.0110 0 10504 BC 2 PET HE2 HP 0.115000 1.0080 0 10505 BC 2 PET CG CAP 0.100000 12.0110 0 10506 BC 2 PET C1 CL 0.630000 12.0110 0 10507 BC 2 PET O11 OBL -0.520000 15.9990 0 10508 BC 2 PET O12 OSL -0.340000 15.9990 0 10509 BC 2 PET C3 CTL2 -0.050000 12.0110 0 10510 BC 2 PET H31 HAL2 0.090000 1.0080 0 10511 BC 2 PET H32 HAL2 0.090000 1.0080 0 10512 BC 2 PET CZ CAP 0.100000 12.0110 0 10513 BC 2 PET C2 CL 0.630000 12.0110 0 10514 BC 2 PET O21 OBL -0.520000 15.9990 0 10515 BC 2 PET O22 OSL -0.340000 15.9990 0 10516 BC 2 PET C4 CTL2 -0.050000 12.0110 0 10517 BC 2 PET H41 HAL2 0.090000 1.0080 0 10518 BC 2 PET H42 HAL2 0.090000 1.0080 0 10519 BC 3 PET CD1 CAP -0.115000 12.0110 0 10520 BC 3 PET HD1 HP 0.115000 1.0080 0 10521 BC 3 PET CE1 CAP -0.115000 12.0110 0 10522 BC 3 PET HE1 HP 0.115000 1.0080 0 10523 BC 3 PET CD2 CAP -0.115000 12.0110 0 10524 BC 3 PET HD2 HP 0.115000 1.0080 0 10525 BC 3 PET CE2 CAP -0.115000 12.0110 0 10526 BC 3 PET HE2 HP 0.115000 1.0080 0 10527 BC 3 PET CG CAP 0.100000 12.0110 0 10528 BC 3 PET C1 CL 0.630000 12.0110 0 10529 BC 3 PET O11 OBL -0.520000 15.9990 0 10530 BC 3 PET O12 OSL -0.340000 15.9990 0 10531 BC 3 PET C3 CTL2 -0.050000 12.0110 0 10532 BC 3 PET H31 HAL2 0.090000 1.0080 0 10533 BC 3 PET H32 HAL2 0.090000 1.0080 0 10534 BC 3 PET CZ CAP 0.100000 12.0110 0 10535 BC 3 PET C2 CL 0.630000 12.0110 0 10536 BC 3 PET O21 OBL -0.520000 15.9990 0 10537 BC 3 PET O22 OSL -0.340000 15.9990 0 10538 BC 3 PET C4 CTL2 -0.050000 12.0110 0 10539 BC 3 PET H41 HAL2 0.090000 1.0080 0 10540 BC 3 PET H42 HAL2 0.090000 1.0080 0 10541 BC 4 PET CD1 CAP -0.115000 12.0110 0 10542 BC 4 PET HD1 HP 0.115000 1.0080 0 10543 BC 4 PET CE1 CAP -0.115000 12.0110 0 10544 BC 4 PET HE1 HP 0.115000 1.0080 0 10545 BC 4 PET CD2 CAP -0.115000 12.0110 0 10546 BC 4 PET HD2 HP 0.115000 1.0080 0 10547 BC 4 PET CE2 CAP -0.115000 12.0110 0 10548 BC 4 PET HE2 HP 0.115000 1.0080 0 10549 BC 4 PET CG CAP 0.100000 12.0110 0 10550 BC 4 PET C1 CL 0.630000 12.0110 0 10551 BC 4 PET O11 OBL -0.520000 15.9990 0 10552 BC 4 PET O12 OSL -0.340000 15.9990 0 10553 BC 4 PET C3 CTL2 -0.050000 12.0110 0 10554 BC 4 PET H31 HAL2 0.090000 1.0080 0 10555 BC 4 PET H32 HAL2 0.090000 1.0080 0 10556 BC 4 PET CZ CAP 0.100000 12.0110 0 10557 BC 4 PET C2 CL 0.630000 12.0110 0 10558 BC 4 PET O21 OBL -0.520000 15.9990 0 10559 BC 4 PET O22 OSL -0.340000 15.9990 0 10560 BC 4 PET C4 CTL2 -0.050000 12.0110 0 10561 BC 4 PET H41 HAL2 0.090000 1.0080 0 10562 BC 4 PET H42 HAL2 0.090000 1.0080 0 10563 BC 5 PET CD1 CAP -0.115000 12.0110 0 10564 BC 5 PET HD1 HP 0.115000 1.0080 0 10565 BC 5 PET CE1 CAP -0.115000 12.0110 0 10566 BC 5 PET HE1 HP 0.115000 1.0080 0 10567 BC 5 PET CD2 CAP -0.115000 12.0110 0 10568 BC 5 PET HD2 HP 0.115000 1.0080 0 10569 BC 5 PET CE2 CAP -0.115000 12.0110 0 10570 BC 5 PET HE2 HP 0.115000 1.0080 0 10571 BC 5 PET CG CAP 0.100000 12.0110 0 10572 BC 5 PET C1 CL 0.630000 12.0110 0 10573 BC 5 PET O11 OBL -0.520000 15.9990 0 10574 BC 5 PET O12 OSL -0.340000 15.9990 0 10575 BC 5 PET C3 CTL2 -0.050000 12.0110 0 10576 BC 5 PET H31 HAL2 0.090000 1.0080 0 10577 BC 5 PET H32 HAL2 0.090000 1.0080 0 10578 BC 5 PET CZ CAP 0.100000 12.0110 0 10579 BC 5 PET C2 CL 0.630000 12.0110 0 10580 BC 5 PET O21 OBL -0.520000 15.9990 0 10581 BC 5 PET O22 OSL -0.340000 15.9990 0 10582 BC 5 PET C4 CTL2 -0.050000 12.0110 0 10583 BC 5 PET H41 HAL2 0.090000 1.0080 0 10584 BC 5 PET H42 HAL2 0.090000 1.0080 0 10585 BC 6 PET CD1 CAP -0.115000 12.0110 0 10586 BC 6 PET HD1 HP 0.115000 1.0080 0 10587 BC 6 PET CE1 CAP -0.115000 12.0110 0 10588 BC 6 PET HE1 HP 0.115000 1.0080 0 10589 BC 6 PET CD2 CAP -0.115000 12.0110 0 10590 BC 6 PET HD2 HP 0.115000 1.0080 0 10591 BC 6 PET CE2 CAP -0.115000 12.0110 0 10592 BC 6 PET HE2 HP 0.115000 1.0080 0 10593 BC 6 PET CG CAP 0.100000 12.0110 0 10594 BC 6 PET C1 CL 0.630000 12.0110 0 10595 BC 6 PET O11 OBL -0.520000 15.9990 0 10596 BC 6 PET O12 OSL -0.340000 15.9990 0 10597 BC 6 PET C3 CTL2 -0.050000 12.0110 0 10598 BC 6 PET H31 HAL2 0.090000 1.0080 0 10599 BC 6 PET H32 HAL2 0.090000 1.0080 0 10600 BC 6 PET CZ CAP 0.100000 12.0110 0 10601 BC 6 PET C2 CL 0.630000 12.0110 0 10602 BC 6 PET O21 OBL -0.520000 15.9990 0 10603 BC 6 PET O22 OSL -0.340000 15.9990 0 10604 BC 6 PET C4 CTL2 -0.050000 12.0110 0 10605 BC 6 PET H41 HAL2 0.090000 1.0080 0 10606 BC 6 PET H42 HAL2 0.090000 1.0080 0 10607 BC 7 PET CD1 CAP -0.115000 12.0110 0 10608 BC 7 PET HD1 HP 0.115000 1.0080 0 10609 BC 7 PET CE1 CAP -0.115000 12.0110 0 10610 BC 7 PET HE1 HP 0.115000 1.0080 0 10611 BC 7 PET CD2 CAP -0.115000 12.0110 0 10612 BC 7 PET HD2 HP 0.115000 1.0080 0 10613 BC 7 PET CE2 CAP -0.115000 12.0110 0 10614 BC 7 PET HE2 HP 0.115000 1.0080 0 10615 BC 7 PET CG CAP 0.100000 12.0110 0 10616 BC 7 PET C1 CL 0.630000 12.0110 0 10617 BC 7 PET O11 OBL -0.520000 15.9990 0 10618 BC 7 PET O12 OSL -0.340000 15.9990 0 10619 BC 7 PET C3 CTL2 -0.050000 12.0110 0 10620 BC 7 PET H31 HAL2 0.090000 1.0080 0 10621 BC 7 PET H32 HAL2 0.090000 1.0080 0 10622 BC 7 PET CZ CAP 0.100000 12.0110 0 10623 BC 7 PET C2 CL 0.630000 12.0110 0 10624 BC 7 PET O21 OBL -0.520000 15.9990 0 10625 BC 7 PET O22 OSL -0.340000 15.9990 0 10626 BC 7 PET C4 CTL2 -0.050000 12.0110 0 10627 BC 7 PET H41 HAL2 0.090000 1.0080 0 10628 BC 7 PET H42 HAL2 0.090000 1.0080 0 10629 BC 8 PET CD1 CAP -0.115000 12.0110 0 10630 BC 8 PET HD1 HP 0.115000 1.0080 0 10631 BC 8 PET CE1 CAP -0.115000 12.0110 0 10632 BC 8 PET HE1 HP 0.115000 1.0080 0 10633 BC 8 PET CD2 CAP -0.115000 12.0110 0 10634 BC 8 PET HD2 HP 0.115000 1.0080 0 10635 BC 8 PET CE2 CAP -0.115000 12.0110 0 10636 BC 8 PET HE2 HP 0.115000 1.0080 0 10637 BC 8 PET CG CAP 0.100000 12.0110 0 10638 BC 8 PET C1 CL 0.630000 12.0110 0 10639 BC 8 PET O11 OBL -0.520000 15.9990 0 10640 BC 8 PET O12 OSL -0.340000 15.9990 0 10641 BC 8 PET C3 CTL2 -0.050000 12.0110 0 10642 BC 8 PET H31 HAL2 0.090000 1.0080 0 10643 BC 8 PET H32 HAL2 0.090000 1.0080 0 10644 BC 8 PET CZ CAP 0.100000 12.0110 0 10645 BC 8 PET C2 CL 0.630000 12.0110 0 10646 BC 8 PET O21 OBL -0.520000 15.9990 0 10647 BC 8 PET O22 OSL -0.340000 15.9990 0 10648 BC 8 PET C4 CTL2 -0.050000 12.0110 0 10649 BC 8 PET H41 HAL2 0.090000 1.0080 0 10650 BC 8 PET H42 HAL2 0.090000 1.0080 0 10651 BC 9 PET C1 CD 0.750000 12.0110 0 10652 BC 9 PET O11 OB -0.550000 15.9990 0 10653 BC 9 PET O12 OH1 -0.610000 15.9990 0 10654 BC 9 PET CG CAP -0.030000 12.0110 0 10655 BC 9 PET H12 H 0.440000 1.0080 0 10656 BC 9 PET CD1 CAP -0.115000 12.0110 0 10657 BC 9 PET HD1 HP 0.115000 1.0080 0 10658 BC 9 PET CE1 CAP -0.115000 12.0110 0 10659 BC 9 PET HE1 HP 0.115000 1.0080 0 10660 BC 9 PET CD2 CAP -0.115000 12.0110 0 10661 BC 9 PET HD2 HP 0.115000 1.0080 0 10662 BC 9 PET CE2 CAP -0.115000 12.0110 0 10663 BC 9 PET HE2 HP 0.115000 1.0080 0 10664 BC 9 PET CZ CAP 0.100000 12.0110 0 10665 BC 9 PET C2 CL 0.630000 12.0110 0 10666 BC 9 PET O21 OBL -0.520000 15.9990 0 10667 BC 9 PET O22 OSL -0.340000 15.9990 0 10668 BC 9 PET C4 CTL2 -0.050000 12.0110 0 10669 BC 9 PET H41 HAL2 0.090000 1.0080 0 10670 BC 9 PET H42 HAL2 0.090000 1.0080 0 10671 BD 1 PET C2 CD 0.750000 12.0110 0 10672 BD 1 PET O21 OB -0.550000 15.9990 0 10673 BD 1 PET O22 OH1 -0.610000 15.9990 0 10674 BD 1 PET CZ CAP -0.030000 12.0110 0 10675 BD 1 PET H22 H 0.440000 1.0080 0 10676 BD 1 PET CD1 CAP -0.115000 12.0110 0 10677 BD 1 PET HD1 HP 0.115000 1.0080 0 10678 BD 1 PET CE1 CAP -0.115000 12.0110 0 10679 BD 1 PET HE1 HP 0.115000 1.0080 0 10680 BD 1 PET CD2 CAP -0.115000 12.0110 0 10681 BD 1 PET HD2 HP 0.115000 1.0080 0 10682 BD 1 PET CE2 CAP -0.115000 12.0110 0 10683 BD 1 PET HE2 HP 0.115000 1.0080 0 10684 BD 1 PET CG CAP 0.100000 12.0110 0 10685 BD 1 PET C1 CL 0.630000 12.0110 0 10686 BD 1 PET O11 OBL -0.520000 15.9990 0 10687 BD 1 PET O12 OSL -0.340000 15.9990 0 10688 BD 1 PET C3 CTL2 -0.050000 12.0110 0 10689 BD 1 PET H31 HAL2 0.090000 1.0080 0 10690 BD 1 PET H32 HAL2 0.090000 1.0080 0 10691 BD 2 PET CD1 CAP -0.115000 12.0110 0 10692 BD 2 PET HD1 HP 0.115000 1.0080 0 10693 BD 2 PET CE1 CAP -0.115000 12.0110 0 10694 BD 2 PET HE1 HP 0.115000 1.0080 0 10695 BD 2 PET CD2 CAP -0.115000 12.0110 0 10696 BD 2 PET HD2 HP 0.115000 1.0080 0 10697 BD 2 PET CE2 CAP -0.115000 12.0110 0 10698 BD 2 PET HE2 HP 0.115000 1.0080 0 10699 BD 2 PET CG CAP 0.100000 12.0110 0 10700 BD 2 PET C1 CL 0.630000 12.0110 0 10701 BD 2 PET O11 OBL -0.520000 15.9990 0 10702 BD 2 PET O12 OSL -0.340000 15.9990 0 10703 BD 2 PET C3 CTL2 -0.050000 12.0110 0 10704 BD 2 PET H31 HAL2 0.090000 1.0080 0 10705 BD 2 PET H32 HAL2 0.090000 1.0080 0 10706 BD 2 PET CZ CAP 0.100000 12.0110 0 10707 BD 2 PET C2 CL 0.630000 12.0110 0 10708 BD 2 PET O21 OBL -0.520000 15.9990 0 10709 BD 2 PET O22 OSL -0.340000 15.9990 0 10710 BD 2 PET C4 CTL2 -0.050000 12.0110 0 10711 BD 2 PET H41 HAL2 0.090000 1.0080 0 10712 BD 2 PET H42 HAL2 0.090000 1.0080 0 10713 BD 3 PET CD1 CAP -0.115000 12.0110 0 10714 BD 3 PET HD1 HP 0.115000 1.0080 0 10715 BD 3 PET CE1 CAP -0.115000 12.0110 0 10716 BD 3 PET HE1 HP 0.115000 1.0080 0 10717 BD 3 PET CD2 CAP -0.115000 12.0110 0 10718 BD 3 PET HD2 HP 0.115000 1.0080 0 10719 BD 3 PET CE2 CAP -0.115000 12.0110 0 10720 BD 3 PET HE2 HP 0.115000 1.0080 0 10721 BD 3 PET CG CAP 0.100000 12.0110 0 10722 BD 3 PET C1 CL 0.630000 12.0110 0 10723 BD 3 PET O11 OBL -0.520000 15.9990 0 10724 BD 3 PET O12 OSL -0.340000 15.9990 0 10725 BD 3 PET C3 CTL2 -0.050000 12.0110 0 10726 BD 3 PET H31 HAL2 0.090000 1.0080 0 10727 BD 3 PET H32 HAL2 0.090000 1.0080 0 10728 BD 3 PET CZ CAP 0.100000 12.0110 0 10729 BD 3 PET C2 CL 0.630000 12.0110 0 10730 BD 3 PET O21 OBL -0.520000 15.9990 0 10731 BD 3 PET O22 OSL -0.340000 15.9990 0 10732 BD 3 PET C4 CTL2 -0.050000 12.0110 0 10733 BD 3 PET H41 HAL2 0.090000 1.0080 0 10734 BD 3 PET H42 HAL2 0.090000 1.0080 0 10735 BD 4 PET CD1 CAP -0.115000 12.0110 0 10736 BD 4 PET HD1 HP 0.115000 1.0080 0 10737 BD 4 PET CE1 CAP -0.115000 12.0110 0 10738 BD 4 PET HE1 HP 0.115000 1.0080 0 10739 BD 4 PET CD2 CAP -0.115000 12.0110 0 10740 BD 4 PET HD2 HP 0.115000 1.0080 0 10741 BD 4 PET CE2 CAP -0.115000 12.0110 0 10742 BD 4 PET HE2 HP 0.115000 1.0080 0 10743 BD 4 PET CG CAP 0.100000 12.0110 0 10744 BD 4 PET C1 CL 0.630000 12.0110 0 10745 BD 4 PET O11 OBL -0.520000 15.9990 0 10746 BD 4 PET O12 OSL -0.340000 15.9990 0 10747 BD 4 PET C3 CTL2 -0.050000 12.0110 0 10748 BD 4 PET H31 HAL2 0.090000 1.0080 0 10749 BD 4 PET H32 HAL2 0.090000 1.0080 0 10750 BD 4 PET CZ CAP 0.100000 12.0110 0 10751 BD 4 PET C2 CL 0.630000 12.0110 0 10752 BD 4 PET O21 OBL -0.520000 15.9990 0 10753 BD 4 PET O22 OSL -0.340000 15.9990 0 10754 BD 4 PET C4 CTL2 -0.050000 12.0110 0 10755 BD 4 PET H41 HAL2 0.090000 1.0080 0 10756 BD 4 PET H42 HAL2 0.090000 1.0080 0 10757 BD 5 PET CD1 CAP -0.115000 12.0110 0 10758 BD 5 PET HD1 HP 0.115000 1.0080 0 10759 BD 5 PET CE1 CAP -0.115000 12.0110 0 10760 BD 5 PET HE1 HP 0.115000 1.0080 0 10761 BD 5 PET CD2 CAP -0.115000 12.0110 0 10762 BD 5 PET HD2 HP 0.115000 1.0080 0 10763 BD 5 PET CE2 CAP -0.115000 12.0110 0 10764 BD 5 PET HE2 HP 0.115000 1.0080 0 10765 BD 5 PET CG CAP 0.100000 12.0110 0 10766 BD 5 PET C1 CL 0.630000 12.0110 0 10767 BD 5 PET O11 OBL -0.520000 15.9990 0 10768 BD 5 PET O12 OSL -0.340000 15.9990 0 10769 BD 5 PET C3 CTL2 -0.050000 12.0110 0 10770 BD 5 PET H31 HAL2 0.090000 1.0080 0 10771 BD 5 PET H32 HAL2 0.090000 1.0080 0 10772 BD 5 PET CZ CAP 0.100000 12.0110 0 10773 BD 5 PET C2 CL 0.630000 12.0110 0 10774 BD 5 PET O21 OBL -0.520000 15.9990 0 10775 BD 5 PET O22 OSL -0.340000 15.9990 0 10776 BD 5 PET C4 CTL2 -0.050000 12.0110 0 10777 BD 5 PET H41 HAL2 0.090000 1.0080 0 10778 BD 5 PET H42 HAL2 0.090000 1.0080 0 10779 BD 6 PET CD1 CAP -0.115000 12.0110 0 10780 BD 6 PET HD1 HP 0.115000 1.0080 0 10781 BD 6 PET CE1 CAP -0.115000 12.0110 0 10782 BD 6 PET HE1 HP 0.115000 1.0080 0 10783 BD 6 PET CD2 CAP -0.115000 12.0110 0 10784 BD 6 PET HD2 HP 0.115000 1.0080 0 10785 BD 6 PET CE2 CAP -0.115000 12.0110 0 10786 BD 6 PET HE2 HP 0.115000 1.0080 0 10787 BD 6 PET CG CAP 0.100000 12.0110 0 10788 BD 6 PET C1 CL 0.630000 12.0110 0 10789 BD 6 PET O11 OBL -0.520000 15.9990 0 10790 BD 6 PET O12 OSL -0.340000 15.9990 0 10791 BD 6 PET C3 CTL2 -0.050000 12.0110 0 10792 BD 6 PET H31 HAL2 0.090000 1.0080 0 10793 BD 6 PET H32 HAL2 0.090000 1.0080 0 10794 BD 6 PET CZ CAP 0.100000 12.0110 0 10795 BD 6 PET C2 CL 0.630000 12.0110 0 10796 BD 6 PET O21 OBL -0.520000 15.9990 0 10797 BD 6 PET O22 OSL -0.340000 15.9990 0 10798 BD 6 PET C4 CTL2 -0.050000 12.0110 0 10799 BD 6 PET H41 HAL2 0.090000 1.0080 0 10800 BD 6 PET H42 HAL2 0.090000 1.0080 0 10801 BD 7 PET CD1 CAP -0.115000 12.0110 0 10802 BD 7 PET HD1 HP 0.115000 1.0080 0 10803 BD 7 PET CE1 CAP -0.115000 12.0110 0 10804 BD 7 PET HE1 HP 0.115000 1.0080 0 10805 BD 7 PET CD2 CAP -0.115000 12.0110 0 10806 BD 7 PET HD2 HP 0.115000 1.0080 0 10807 BD 7 PET CE2 CAP -0.115000 12.0110 0 10808 BD 7 PET HE2 HP 0.115000 1.0080 0 10809 BD 7 PET CG CAP 0.100000 12.0110 0 10810 BD 7 PET C1 CL 0.630000 12.0110 0 10811 BD 7 PET O11 OBL -0.520000 15.9990 0 10812 BD 7 PET O12 OSL -0.340000 15.9990 0 10813 BD 7 PET C3 CTL2 -0.050000 12.0110 0 10814 BD 7 PET H31 HAL2 0.090000 1.0080 0 10815 BD 7 PET H32 HAL2 0.090000 1.0080 0 10816 BD 7 PET CZ CAP 0.100000 12.0110 0 10817 BD 7 PET C2 CL 0.630000 12.0110 0 10818 BD 7 PET O21 OBL -0.520000 15.9990 0 10819 BD 7 PET O22 OSL -0.340000 15.9990 0 10820 BD 7 PET C4 CTL2 -0.050000 12.0110 0 10821 BD 7 PET H41 HAL2 0.090000 1.0080 0 10822 BD 7 PET H42 HAL2 0.090000 1.0080 0 10823 BD 8 PET CD1 CAP -0.115000 12.0110 0 10824 BD 8 PET HD1 HP 0.115000 1.0080 0 10825 BD 8 PET CE1 CAP -0.115000 12.0110 0 10826 BD 8 PET HE1 HP 0.115000 1.0080 0 10827 BD 8 PET CD2 CAP -0.115000 12.0110 0 10828 BD 8 PET HD2 HP 0.115000 1.0080 0 10829 BD 8 PET CE2 CAP -0.115000 12.0110 0 10830 BD 8 PET HE2 HP 0.115000 1.0080 0 10831 BD 8 PET CG CAP 0.100000 12.0110 0 10832 BD 8 PET C1 CL 0.630000 12.0110 0 10833 BD 8 PET O11 OBL -0.520000 15.9990 0 10834 BD 8 PET O12 OSL -0.340000 15.9990 0 10835 BD 8 PET C3 CTL2 -0.050000 12.0110 0 10836 BD 8 PET H31 HAL2 0.090000 1.0080 0 10837 BD 8 PET H32 HAL2 0.090000 1.0080 0 10838 BD 8 PET CZ CAP 0.100000 12.0110 0 10839 BD 8 PET C2 CL 0.630000 12.0110 0 10840 BD 8 PET O21 OBL -0.520000 15.9990 0 10841 BD 8 PET O22 OSL -0.340000 15.9990 0 10842 BD 8 PET C4 CTL2 -0.050000 12.0110 0 10843 BD 8 PET H41 HAL2 0.090000 1.0080 0 10844 BD 8 PET H42 HAL2 0.090000 1.0080 0 10845 BD 9 PET C1 CD 0.750000 12.0110 0 10846 BD 9 PET O11 OB -0.550000 15.9990 0 10847 BD 9 PET O12 OH1 -0.610000 15.9990 0 10848 BD 9 PET CG CAP -0.030000 12.0110 0 10849 BD 9 PET H12 H 0.440000 1.0080 0 10850 BD 9 PET CD1 CAP -0.115000 12.0110 0 10851 BD 9 PET HD1 HP 0.115000 1.0080 0 10852 BD 9 PET CE1 CAP -0.115000 12.0110 0 10853 BD 9 PET HE1 HP 0.115000 1.0080 0 10854 BD 9 PET CD2 CAP -0.115000 12.0110 0 10855 BD 9 PET HD2 HP 0.115000 1.0080 0 10856 BD 9 PET CE2 CAP -0.115000 12.0110 0 10857 BD 9 PET HE2 HP 0.115000 1.0080 0 10858 BD 9 PET CZ CAP 0.100000 12.0110 0 10859 BD 9 PET C2 CL 0.630000 12.0110 0 10860 BD 9 PET O21 OBL -0.520000 15.9990 0 10861 BD 9 PET O22 OSL -0.340000 15.9990 0 10862 BD 9 PET C4 CTL2 -0.050000 12.0110 0 10863 BD 9 PET H41 HAL2 0.090000 1.0080 0 10864 BD 9 PET H42 HAL2 0.090000 1.0080 0 10865 BE 1 PET C2 CD 0.750000 12.0110 0 10866 BE 1 PET O21 OB -0.550000 15.9990 0 10867 BE 1 PET O22 OH1 -0.610000 15.9990 0 10868 BE 1 PET CZ CAP -0.030000 12.0110 0 10869 BE 1 PET H22 H 0.440000 1.0080 0 10870 BE 1 PET CD1 CAP -0.115000 12.0110 0 10871 BE 1 PET HD1 HP 0.115000 1.0080 0 10872 BE 1 PET CE1 CAP -0.115000 12.0110 0 10873 BE 1 PET HE1 HP 0.115000 1.0080 0 10874 BE 1 PET CD2 CAP -0.115000 12.0110 0 10875 BE 1 PET HD2 HP 0.115000 1.0080 0 10876 BE 1 PET CE2 CAP -0.115000 12.0110 0 10877 BE 1 PET HE2 HP 0.115000 1.0080 0 10878 BE 1 PET CG CAP 0.100000 12.0110 0 10879 BE 1 PET C1 CL 0.630000 12.0110 0 10880 BE 1 PET O11 OBL -0.520000 15.9990 0 10881 BE 1 PET O12 OSL -0.340000 15.9990 0 10882 BE 1 PET C3 CTL2 -0.050000 12.0110 0 10883 BE 1 PET H31 HAL2 0.090000 1.0080 0 10884 BE 1 PET H32 HAL2 0.090000 1.0080 0 10885 BE 2 PET CD1 CAP -0.115000 12.0110 0 10886 BE 2 PET HD1 HP 0.115000 1.0080 0 10887 BE 2 PET CE1 CAP -0.115000 12.0110 0 10888 BE 2 PET HE1 HP 0.115000 1.0080 0 10889 BE 2 PET CD2 CAP -0.115000 12.0110 0 10890 BE 2 PET HD2 HP 0.115000 1.0080 0 10891 BE 2 PET CE2 CAP -0.115000 12.0110 0 10892 BE 2 PET HE2 HP 0.115000 1.0080 0 10893 BE 2 PET CG CAP 0.100000 12.0110 0 10894 BE 2 PET C1 CL 0.630000 12.0110 0 10895 BE 2 PET O11 OBL -0.520000 15.9990 0 10896 BE 2 PET O12 OSL -0.340000 15.9990 0 10897 BE 2 PET C3 CTL2 -0.050000 12.0110 0 10898 BE 2 PET H31 HAL2 0.090000 1.0080 0 10899 BE 2 PET H32 HAL2 0.090000 1.0080 0 10900 BE 2 PET CZ CAP 0.100000 12.0110 0 10901 BE 2 PET C2 CL 0.630000 12.0110 0 10902 BE 2 PET O21 OBL -0.520000 15.9990 0 10903 BE 2 PET O22 OSL -0.340000 15.9990 0 10904 BE 2 PET C4 CTL2 -0.050000 12.0110 0 10905 BE 2 PET H41 HAL2 0.090000 1.0080 0 10906 BE 2 PET H42 HAL2 0.090000 1.0080 0 10907 BE 3 PET CD1 CAP -0.115000 12.0110 0 10908 BE 3 PET HD1 HP 0.115000 1.0080 0 10909 BE 3 PET CE1 CAP -0.115000 12.0110 0 10910 BE 3 PET HE1 HP 0.115000 1.0080 0 10911 BE 3 PET CD2 CAP -0.115000 12.0110 0 10912 BE 3 PET HD2 HP 0.115000 1.0080 0 10913 BE 3 PET CE2 CAP -0.115000 12.0110 0 10914 BE 3 PET HE2 HP 0.115000 1.0080 0 10915 BE 3 PET CG CAP 0.100000 12.0110 0 10916 BE 3 PET C1 CL 0.630000 12.0110 0 10917 BE 3 PET O11 OBL -0.520000 15.9990 0 10918 BE 3 PET O12 OSL -0.340000 15.9990 0 10919 BE 3 PET C3 CTL2 -0.050000 12.0110 0 10920 BE 3 PET H31 HAL2 0.090000 1.0080 0 10921 BE 3 PET H32 HAL2 0.090000 1.0080 0 10922 BE 3 PET CZ CAP 0.100000 12.0110 0 10923 BE 3 PET C2 CL 0.630000 12.0110 0 10924 BE 3 PET O21 OBL -0.520000 15.9990 0 10925 BE 3 PET O22 OSL -0.340000 15.9990 0 10926 BE 3 PET C4 CTL2 -0.050000 12.0110 0 10927 BE 3 PET H41 HAL2 0.090000 1.0080 0 10928 BE 3 PET H42 HAL2 0.090000 1.0080 0 10929 BE 4 PET CD1 CAP -0.115000 12.0110 0 10930 BE 4 PET HD1 HP 0.115000 1.0080 0 10931 BE 4 PET CE1 CAP -0.115000 12.0110 0 10932 BE 4 PET HE1 HP 0.115000 1.0080 0 10933 BE 4 PET CD2 CAP -0.115000 12.0110 0 10934 BE 4 PET HD2 HP 0.115000 1.0080 0 10935 BE 4 PET CE2 CAP -0.115000 12.0110 0 10936 BE 4 PET HE2 HP 0.115000 1.0080 0 10937 BE 4 PET CG CAP 0.100000 12.0110 0 10938 BE 4 PET C1 CL 0.630000 12.0110 0 10939 BE 4 PET O11 OBL -0.520000 15.9990 0 10940 BE 4 PET O12 OSL -0.340000 15.9990 0 10941 BE 4 PET C3 CTL2 -0.050000 12.0110 0 10942 BE 4 PET H31 HAL2 0.090000 1.0080 0 10943 BE 4 PET H32 HAL2 0.090000 1.0080 0 10944 BE 4 PET CZ CAP 0.100000 12.0110 0 10945 BE 4 PET C2 CL 0.630000 12.0110 0 10946 BE 4 PET O21 OBL -0.520000 15.9990 0 10947 BE 4 PET O22 OSL -0.340000 15.9990 0 10948 BE 4 PET C4 CTL2 -0.050000 12.0110 0 10949 BE 4 PET H41 HAL2 0.090000 1.0080 0 10950 BE 4 PET H42 HAL2 0.090000 1.0080 0 10951 BE 5 PET CD1 CAP -0.115000 12.0110 0 10952 BE 5 PET HD1 HP 0.115000 1.0080 0 10953 BE 5 PET CE1 CAP -0.115000 12.0110 0 10954 BE 5 PET HE1 HP 0.115000 1.0080 0 10955 BE 5 PET CD2 CAP -0.115000 12.0110 0 10956 BE 5 PET HD2 HP 0.115000 1.0080 0 10957 BE 5 PET CE2 CAP -0.115000 12.0110 0 10958 BE 5 PET HE2 HP 0.115000 1.0080 0 10959 BE 5 PET CG CAP 0.100000 12.0110 0 10960 BE 5 PET C1 CL 0.630000 12.0110 0 10961 BE 5 PET O11 OBL -0.520000 15.9990 0 10962 BE 5 PET O12 OSL -0.340000 15.9990 0 10963 BE 5 PET C3 CTL2 -0.050000 12.0110 0 10964 BE 5 PET H31 HAL2 0.090000 1.0080 0 10965 BE 5 PET H32 HAL2 0.090000 1.0080 0 10966 BE 5 PET CZ CAP 0.100000 12.0110 0 10967 BE 5 PET C2 CL 0.630000 12.0110 0 10968 BE 5 PET O21 OBL -0.520000 15.9990 0 10969 BE 5 PET O22 OSL -0.340000 15.9990 0 10970 BE 5 PET C4 CTL2 -0.050000 12.0110 0 10971 BE 5 PET H41 HAL2 0.090000 1.0080 0 10972 BE 5 PET H42 HAL2 0.090000 1.0080 0 10973 BE 6 PET CD1 CAP -0.115000 12.0110 0 10974 BE 6 PET HD1 HP 0.115000 1.0080 0 10975 BE 6 PET CE1 CAP -0.115000 12.0110 0 10976 BE 6 PET HE1 HP 0.115000 1.0080 0 10977 BE 6 PET CD2 CAP -0.115000 12.0110 0 10978 BE 6 PET HD2 HP 0.115000 1.0080 0 10979 BE 6 PET CE2 CAP -0.115000 12.0110 0 10980 BE 6 PET HE2 HP 0.115000 1.0080 0 10981 BE 6 PET CG CAP 0.100000 12.0110 0 10982 BE 6 PET C1 CL 0.630000 12.0110 0 10983 BE 6 PET O11 OBL -0.520000 15.9990 0 10984 BE 6 PET O12 OSL -0.340000 15.9990 0 10985 BE 6 PET C3 CTL2 -0.050000 12.0110 0 10986 BE 6 PET H31 HAL2 0.090000 1.0080 0 10987 BE 6 PET H32 HAL2 0.090000 1.0080 0 10988 BE 6 PET CZ CAP 0.100000 12.0110 0 10989 BE 6 PET C2 CL 0.630000 12.0110 0 10990 BE 6 PET O21 OBL -0.520000 15.9990 0 10991 BE 6 PET O22 OSL -0.340000 15.9990 0 10992 BE 6 PET C4 CTL2 -0.050000 12.0110 0 10993 BE 6 PET H41 HAL2 0.090000 1.0080 0 10994 BE 6 PET H42 HAL2 0.090000 1.0080 0 10995 BE 7 PET CD1 CAP -0.115000 12.0110 0 10996 BE 7 PET HD1 HP 0.115000 1.0080 0 10997 BE 7 PET CE1 CAP -0.115000 12.0110 0 10998 BE 7 PET HE1 HP 0.115000 1.0080 0 10999 BE 7 PET CD2 CAP -0.115000 12.0110 0 11000 BE 7 PET HD2 HP 0.115000 1.0080 0 11001 BE 7 PET CE2 CAP -0.115000 12.0110 0 11002 BE 7 PET HE2 HP 0.115000 1.0080 0 11003 BE 7 PET CG CAP 0.100000 12.0110 0 11004 BE 7 PET C1 CL 0.630000 12.0110 0 11005 BE 7 PET O11 OBL -0.520000 15.9990 0 11006 BE 7 PET O12 OSL -0.340000 15.9990 0 11007 BE 7 PET C3 CTL2 -0.050000 12.0110 0 11008 BE 7 PET H31 HAL2 0.090000 1.0080 0 11009 BE 7 PET H32 HAL2 0.090000 1.0080 0 11010 BE 7 PET CZ CAP 0.100000 12.0110 0 11011 BE 7 PET C2 CL 0.630000 12.0110 0 11012 BE 7 PET O21 OBL -0.520000 15.9990 0 11013 BE 7 PET O22 OSL -0.340000 15.9990 0 11014 BE 7 PET C4 CTL2 -0.050000 12.0110 0 11015 BE 7 PET H41 HAL2 0.090000 1.0080 0 11016 BE 7 PET H42 HAL2 0.090000 1.0080 0 11017 BE 8 PET CD1 CAP -0.115000 12.0110 0 11018 BE 8 PET HD1 HP 0.115000 1.0080 0 11019 BE 8 PET CE1 CAP -0.115000 12.0110 0 11020 BE 8 PET HE1 HP 0.115000 1.0080 0 11021 BE 8 PET CD2 CAP -0.115000 12.0110 0 11022 BE 8 PET HD2 HP 0.115000 1.0080 0 11023 BE 8 PET CE2 CAP -0.115000 12.0110 0 11024 BE 8 PET HE2 HP 0.115000 1.0080 0 11025 BE 8 PET CG CAP 0.100000 12.0110 0 11026 BE 8 PET C1 CL 0.630000 12.0110 0 11027 BE 8 PET O11 OBL -0.520000 15.9990 0 11028 BE 8 PET O12 OSL -0.340000 15.9990 0 11029 BE 8 PET C3 CTL2 -0.050000 12.0110 0 11030 BE 8 PET H31 HAL2 0.090000 1.0080 0 11031 BE 8 PET H32 HAL2 0.090000 1.0080 0 11032 BE 8 PET CZ CAP 0.100000 12.0110 0 11033 BE 8 PET C2 CL 0.630000 12.0110 0 11034 BE 8 PET O21 OBL -0.520000 15.9990 0 11035 BE 8 PET O22 OSL -0.340000 15.9990 0 11036 BE 8 PET C4 CTL2 -0.050000 12.0110 0 11037 BE 8 PET H41 HAL2 0.090000 1.0080 0 11038 BE 8 PET H42 HAL2 0.090000 1.0080 0 11039 BE 9 PET C1 CD 0.750000 12.0110 0 11040 BE 9 PET O11 OB -0.550000 15.9990 0 11041 BE 9 PET O12 OH1 -0.610000 15.9990 0 11042 BE 9 PET CG CAP -0.030000 12.0110 0 11043 BE 9 PET H12 H 0.440000 1.0080 0 11044 BE 9 PET CD1 CAP -0.115000 12.0110 0 11045 BE 9 PET HD1 HP 0.115000 1.0080 0 11046 BE 9 PET CE1 CAP -0.115000 12.0110 0 11047 BE 9 PET HE1 HP 0.115000 1.0080 0 11048 BE 9 PET CD2 CAP -0.115000 12.0110 0 11049 BE 9 PET HD2 HP 0.115000 1.0080 0 11050 BE 9 PET CE2 CAP -0.115000 12.0110 0 11051 BE 9 PET HE2 HP 0.115000 1.0080 0 11052 BE 9 PET CZ CAP 0.100000 12.0110 0 11053 BE 9 PET C2 CL 0.630000 12.0110 0 11054 BE 9 PET O21 OBL -0.520000 15.9990 0 11055 BE 9 PET O22 OSL -0.340000 15.9990 0 11056 BE 9 PET C4 CTL2 -0.050000 12.0110 0 11057 BE 9 PET H41 HAL2 0.090000 1.0080 0 11058 BE 9 PET H42 HAL2 0.090000 1.0080 0 11059 BF 1 PET C2 CD 0.750000 12.0110 0 11060 BF 1 PET O21 OB -0.550000 15.9990 0 11061 BF 1 PET O22 OH1 -0.610000 15.9990 0 11062 BF 1 PET CZ CAP -0.030000 12.0110 0 11063 BF 1 PET H22 H 0.440000 1.0080 0 11064 BF 1 PET CD1 CAP -0.115000 12.0110 0 11065 BF 1 PET HD1 HP 0.115000 1.0080 0 11066 BF 1 PET CE1 CAP -0.115000 12.0110 0 11067 BF 1 PET HE1 HP 0.115000 1.0080 0 11068 BF 1 PET CD2 CAP -0.115000 12.0110 0 11069 BF 1 PET HD2 HP 0.115000 1.0080 0 11070 BF 1 PET CE2 CAP -0.115000 12.0110 0 11071 BF 1 PET HE2 HP 0.115000 1.0080 0 11072 BF 1 PET CG CAP 0.100000 12.0110 0 11073 BF 1 PET C1 CL 0.630000 12.0110 0 11074 BF 1 PET O11 OBL -0.520000 15.9990 0 11075 BF 1 PET O12 OSL -0.340000 15.9990 0 11076 BF 1 PET C3 CTL2 -0.050000 12.0110 0 11077 BF 1 PET H31 HAL2 0.090000 1.0080 0 11078 BF 1 PET H32 HAL2 0.090000 1.0080 0 11079 BF 2 PET CD1 CAP -0.115000 12.0110 0 11080 BF 2 PET HD1 HP 0.115000 1.0080 0 11081 BF 2 PET CE1 CAP -0.115000 12.0110 0 11082 BF 2 PET HE1 HP 0.115000 1.0080 0 11083 BF 2 PET CD2 CAP -0.115000 12.0110 0 11084 BF 2 PET HD2 HP 0.115000 1.0080 0 11085 BF 2 PET CE2 CAP -0.115000 12.0110 0 11086 BF 2 PET HE2 HP 0.115000 1.0080 0 11087 BF 2 PET CG CAP 0.100000 12.0110 0 11088 BF 2 PET C1 CL 0.630000 12.0110 0 11089 BF 2 PET O11 OBL -0.520000 15.9990 0 11090 BF 2 PET O12 OSL -0.340000 15.9990 0 11091 BF 2 PET C3 CTL2 -0.050000 12.0110 0 11092 BF 2 PET H31 HAL2 0.090000 1.0080 0 11093 BF 2 PET H32 HAL2 0.090000 1.0080 0 11094 BF 2 PET CZ CAP 0.100000 12.0110 0 11095 BF 2 PET C2 CL 0.630000 12.0110 0 11096 BF 2 PET O21 OBL -0.520000 15.9990 0 11097 BF 2 PET O22 OSL -0.340000 15.9990 0 11098 BF 2 PET C4 CTL2 -0.050000 12.0110 0 11099 BF 2 PET H41 HAL2 0.090000 1.0080 0 11100 BF 2 PET H42 HAL2 0.090000 1.0080 0 11101 BF 3 PET CD1 CAP -0.115000 12.0110 0 11102 BF 3 PET HD1 HP 0.115000 1.0080 0 11103 BF 3 PET CE1 CAP -0.115000 12.0110 0 11104 BF 3 PET HE1 HP 0.115000 1.0080 0 11105 BF 3 PET CD2 CAP -0.115000 12.0110 0 11106 BF 3 PET HD2 HP 0.115000 1.0080 0 11107 BF 3 PET CE2 CAP -0.115000 12.0110 0 11108 BF 3 PET HE2 HP 0.115000 1.0080 0 11109 BF 3 PET CG CAP 0.100000 12.0110 0 11110 BF 3 PET C1 CL 0.630000 12.0110 0 11111 BF 3 PET O11 OBL -0.520000 15.9990 0 11112 BF 3 PET O12 OSL -0.340000 15.9990 0 11113 BF 3 PET C3 CTL2 -0.050000 12.0110 0 11114 BF 3 PET H31 HAL2 0.090000 1.0080 0 11115 BF 3 PET H32 HAL2 0.090000 1.0080 0 11116 BF 3 PET CZ CAP 0.100000 12.0110 0 11117 BF 3 PET C2 CL 0.630000 12.0110 0 11118 BF 3 PET O21 OBL -0.520000 15.9990 0 11119 BF 3 PET O22 OSL -0.340000 15.9990 0 11120 BF 3 PET C4 CTL2 -0.050000 12.0110 0 11121 BF 3 PET H41 HAL2 0.090000 1.0080 0 11122 BF 3 PET H42 HAL2 0.090000 1.0080 0 11123 BF 4 PET CD1 CAP -0.115000 12.0110 0 11124 BF 4 PET HD1 HP 0.115000 1.0080 0 11125 BF 4 PET CE1 CAP -0.115000 12.0110 0 11126 BF 4 PET HE1 HP 0.115000 1.0080 0 11127 BF 4 PET CD2 CAP -0.115000 12.0110 0 11128 BF 4 PET HD2 HP 0.115000 1.0080 0 11129 BF 4 PET CE2 CAP -0.115000 12.0110 0 11130 BF 4 PET HE2 HP 0.115000 1.0080 0 11131 BF 4 PET CG CAP 0.100000 12.0110 0 11132 BF 4 PET C1 CL 0.630000 12.0110 0 11133 BF 4 PET O11 OBL -0.520000 15.9990 0 11134 BF 4 PET O12 OSL -0.340000 15.9990 0 11135 BF 4 PET C3 CTL2 -0.050000 12.0110 0 11136 BF 4 PET H31 HAL2 0.090000 1.0080 0 11137 BF 4 PET H32 HAL2 0.090000 1.0080 0 11138 BF 4 PET CZ CAP 0.100000 12.0110 0 11139 BF 4 PET C2 CL 0.630000 12.0110 0 11140 BF 4 PET O21 OBL -0.520000 15.9990 0 11141 BF 4 PET O22 OSL -0.340000 15.9990 0 11142 BF 4 PET C4 CTL2 -0.050000 12.0110 0 11143 BF 4 PET H41 HAL2 0.090000 1.0080 0 11144 BF 4 PET H42 HAL2 0.090000 1.0080 0 11145 BF 5 PET CD1 CAP -0.115000 12.0110 0 11146 BF 5 PET HD1 HP 0.115000 1.0080 0 11147 BF 5 PET CE1 CAP -0.115000 12.0110 0 11148 BF 5 PET HE1 HP 0.115000 1.0080 0 11149 BF 5 PET CD2 CAP -0.115000 12.0110 0 11150 BF 5 PET HD2 HP 0.115000 1.0080 0 11151 BF 5 PET CE2 CAP -0.115000 12.0110 0 11152 BF 5 PET HE2 HP 0.115000 1.0080 0 11153 BF 5 PET CG CAP 0.100000 12.0110 0 11154 BF 5 PET C1 CL 0.630000 12.0110 0 11155 BF 5 PET O11 OBL -0.520000 15.9990 0 11156 BF 5 PET O12 OSL -0.340000 15.9990 0 11157 BF 5 PET C3 CTL2 -0.050000 12.0110 0 11158 BF 5 PET H31 HAL2 0.090000 1.0080 0 11159 BF 5 PET H32 HAL2 0.090000 1.0080 0 11160 BF 5 PET CZ CAP 0.100000 12.0110 0 11161 BF 5 PET C2 CL 0.630000 12.0110 0 11162 BF 5 PET O21 OBL -0.520000 15.9990 0 11163 BF 5 PET O22 OSL -0.340000 15.9990 0 11164 BF 5 PET C4 CTL2 -0.050000 12.0110 0 11165 BF 5 PET H41 HAL2 0.090000 1.0080 0 11166 BF 5 PET H42 HAL2 0.090000 1.0080 0 11167 BF 6 PET CD1 CAP -0.115000 12.0110 0 11168 BF 6 PET HD1 HP 0.115000 1.0080 0 11169 BF 6 PET CE1 CAP -0.115000 12.0110 0 11170 BF 6 PET HE1 HP 0.115000 1.0080 0 11171 BF 6 PET CD2 CAP -0.115000 12.0110 0 11172 BF 6 PET HD2 HP 0.115000 1.0080 0 11173 BF 6 PET CE2 CAP -0.115000 12.0110 0 11174 BF 6 PET HE2 HP 0.115000 1.0080 0 11175 BF 6 PET CG CAP 0.100000 12.0110 0 11176 BF 6 PET C1 CL 0.630000 12.0110 0 11177 BF 6 PET O11 OBL -0.520000 15.9990 0 11178 BF 6 PET O12 OSL -0.340000 15.9990 0 11179 BF 6 PET C3 CTL2 -0.050000 12.0110 0 11180 BF 6 PET H31 HAL2 0.090000 1.0080 0 11181 BF 6 PET H32 HAL2 0.090000 1.0080 0 11182 BF 6 PET CZ CAP 0.100000 12.0110 0 11183 BF 6 PET C2 CL 0.630000 12.0110 0 11184 BF 6 PET O21 OBL -0.520000 15.9990 0 11185 BF 6 PET O22 OSL -0.340000 15.9990 0 11186 BF 6 PET C4 CTL2 -0.050000 12.0110 0 11187 BF 6 PET H41 HAL2 0.090000 1.0080 0 11188 BF 6 PET H42 HAL2 0.090000 1.0080 0 11189 BF 7 PET CD1 CAP -0.115000 12.0110 0 11190 BF 7 PET HD1 HP 0.115000 1.0080 0 11191 BF 7 PET CE1 CAP -0.115000 12.0110 0 11192 BF 7 PET HE1 HP 0.115000 1.0080 0 11193 BF 7 PET CD2 CAP -0.115000 12.0110 0 11194 BF 7 PET HD2 HP 0.115000 1.0080 0 11195 BF 7 PET CE2 CAP -0.115000 12.0110 0 11196 BF 7 PET HE2 HP 0.115000 1.0080 0 11197 BF 7 PET CG CAP 0.100000 12.0110 0 11198 BF 7 PET C1 CL 0.630000 12.0110 0 11199 BF 7 PET O11 OBL -0.520000 15.9990 0 11200 BF 7 PET O12 OSL -0.340000 15.9990 0 11201 BF 7 PET C3 CTL2 -0.050000 12.0110 0 11202 BF 7 PET H31 HAL2 0.090000 1.0080 0 11203 BF 7 PET H32 HAL2 0.090000 1.0080 0 11204 BF 7 PET CZ CAP 0.100000 12.0110 0 11205 BF 7 PET C2 CL 0.630000 12.0110 0 11206 BF 7 PET O21 OBL -0.520000 15.9990 0 11207 BF 7 PET O22 OSL -0.340000 15.9990 0 11208 BF 7 PET C4 CTL2 -0.050000 12.0110 0 11209 BF 7 PET H41 HAL2 0.090000 1.0080 0 11210 BF 7 PET H42 HAL2 0.090000 1.0080 0 11211 BF 8 PET CD1 CAP -0.115000 12.0110 0 11212 BF 8 PET HD1 HP 0.115000 1.0080 0 11213 BF 8 PET CE1 CAP -0.115000 12.0110 0 11214 BF 8 PET HE1 HP 0.115000 1.0080 0 11215 BF 8 PET CD2 CAP -0.115000 12.0110 0 11216 BF 8 PET HD2 HP 0.115000 1.0080 0 11217 BF 8 PET CE2 CAP -0.115000 12.0110 0 11218 BF 8 PET HE2 HP 0.115000 1.0080 0 11219 BF 8 PET CG CAP 0.100000 12.0110 0 11220 BF 8 PET C1 CL 0.630000 12.0110 0 11221 BF 8 PET O11 OBL -0.520000 15.9990 0 11222 BF 8 PET O12 OSL -0.340000 15.9990 0 11223 BF 8 PET C3 CTL2 -0.050000 12.0110 0 11224 BF 8 PET H31 HAL2 0.090000 1.0080 0 11225 BF 8 PET H32 HAL2 0.090000 1.0080 0 11226 BF 8 PET CZ CAP 0.100000 12.0110 0 11227 BF 8 PET C2 CL 0.630000 12.0110 0 11228 BF 8 PET O21 OBL -0.520000 15.9990 0 11229 BF 8 PET O22 OSL -0.340000 15.9990 0 11230 BF 8 PET C4 CTL2 -0.050000 12.0110 0 11231 BF 8 PET H41 HAL2 0.090000 1.0080 0 11232 BF 8 PET H42 HAL2 0.090000 1.0080 0 11233 BF 9 PET C1 CD 0.750000 12.0110 0 11234 BF 9 PET O11 OB -0.550000 15.9990 0 11235 BF 9 PET O12 OH1 -0.610000 15.9990 0 11236 BF 9 PET CG CAP -0.030000 12.0110 0 11237 BF 9 PET H12 H 0.440000 1.0080 0 11238 BF 9 PET CD1 CAP -0.115000 12.0110 0 11239 BF 9 PET HD1 HP 0.115000 1.0080 0 11240 BF 9 PET CE1 CAP -0.115000 12.0110 0 11241 BF 9 PET HE1 HP 0.115000 1.0080 0 11242 BF 9 PET CD2 CAP -0.115000 12.0110 0 11243 BF 9 PET HD2 HP 0.115000 1.0080 0 11244 BF 9 PET CE2 CAP -0.115000 12.0110 0 11245 BF 9 PET HE2 HP 0.115000 1.0080 0 11246 BF 9 PET CZ CAP 0.100000 12.0110 0 11247 BF 9 PET C2 CL 0.630000 12.0110 0 11248 BF 9 PET O21 OBL -0.520000 15.9990 0 11249 BF 9 PET O22 OSL -0.340000 15.9990 0 11250 BF 9 PET C4 CTL2 -0.050000 12.0110 0 11251 BF 9 PET H41 HAL2 0.090000 1.0080 0 11252 BF 9 PET H42 HAL2 0.090000 1.0080 0 11253 BG 1 PET C2 CD 0.750000 12.0110 0 11254 BG 1 PET O21 OB -0.550000 15.9990 0 11255 BG 1 PET O22 OH1 -0.610000 15.9990 0 11256 BG 1 PET CZ CAP -0.030000 12.0110 0 11257 BG 1 PET H22 H 0.440000 1.0080 0 11258 BG 1 PET CD1 CAP -0.115000 12.0110 0 11259 BG 1 PET HD1 HP 0.115000 1.0080 0 11260 BG 1 PET CE1 CAP -0.115000 12.0110 0 11261 BG 1 PET HE1 HP 0.115000 1.0080 0 11262 BG 1 PET CD2 CAP -0.115000 12.0110 0 11263 BG 1 PET HD2 HP 0.115000 1.0080 0 11264 BG 1 PET CE2 CAP -0.115000 12.0110 0 11265 BG 1 PET HE2 HP 0.115000 1.0080 0 11266 BG 1 PET CG CAP 0.100000 12.0110 0 11267 BG 1 PET C1 CL 0.630000 12.0110 0 11268 BG 1 PET O11 OBL -0.520000 15.9990 0 11269 BG 1 PET O12 OSL -0.340000 15.9990 0 11270 BG 1 PET C3 CTL2 -0.050000 12.0110 0 11271 BG 1 PET H31 HAL2 0.090000 1.0080 0 11272 BG 1 PET H32 HAL2 0.090000 1.0080 0 11273 BG 2 PET CD1 CAP -0.115000 12.0110 0 11274 BG 2 PET HD1 HP 0.115000 1.0080 0 11275 BG 2 PET CE1 CAP -0.115000 12.0110 0 11276 BG 2 PET HE1 HP 0.115000 1.0080 0 11277 BG 2 PET CD2 CAP -0.115000 12.0110 0 11278 BG 2 PET HD2 HP 0.115000 1.0080 0 11279 BG 2 PET CE2 CAP -0.115000 12.0110 0 11280 BG 2 PET HE2 HP 0.115000 1.0080 0 11281 BG 2 PET CG CAP 0.100000 12.0110 0 11282 BG 2 PET C1 CL 0.630000 12.0110 0 11283 BG 2 PET O11 OBL -0.520000 15.9990 0 11284 BG 2 PET O12 OSL -0.340000 15.9990 0 11285 BG 2 PET C3 CTL2 -0.050000 12.0110 0 11286 BG 2 PET H31 HAL2 0.090000 1.0080 0 11287 BG 2 PET H32 HAL2 0.090000 1.0080 0 11288 BG 2 PET CZ CAP 0.100000 12.0110 0 11289 BG 2 PET C2 CL 0.630000 12.0110 0 11290 BG 2 PET O21 OBL -0.520000 15.9990 0 11291 BG 2 PET O22 OSL -0.340000 15.9990 0 11292 BG 2 PET C4 CTL2 -0.050000 12.0110 0 11293 BG 2 PET H41 HAL2 0.090000 1.0080 0 11294 BG 2 PET H42 HAL2 0.090000 1.0080 0 11295 BG 3 PET CD1 CAP -0.115000 12.0110 0 11296 BG 3 PET HD1 HP 0.115000 1.0080 0 11297 BG 3 PET CE1 CAP -0.115000 12.0110 0 11298 BG 3 PET HE1 HP 0.115000 1.0080 0 11299 BG 3 PET CD2 CAP -0.115000 12.0110 0 11300 BG 3 PET HD2 HP 0.115000 1.0080 0 11301 BG 3 PET CE2 CAP -0.115000 12.0110 0 11302 BG 3 PET HE2 HP 0.115000 1.0080 0 11303 BG 3 PET CG CAP 0.100000 12.0110 0 11304 BG 3 PET C1 CL 0.630000 12.0110 0 11305 BG 3 PET O11 OBL -0.520000 15.9990 0 11306 BG 3 PET O12 OSL -0.340000 15.9990 0 11307 BG 3 PET C3 CTL2 -0.050000 12.0110 0 11308 BG 3 PET H31 HAL2 0.090000 1.0080 0 11309 BG 3 PET H32 HAL2 0.090000 1.0080 0 11310 BG 3 PET CZ CAP 0.100000 12.0110 0 11311 BG 3 PET C2 CL 0.630000 12.0110 0 11312 BG 3 PET O21 OBL -0.520000 15.9990 0 11313 BG 3 PET O22 OSL -0.340000 15.9990 0 11314 BG 3 PET C4 CTL2 -0.050000 12.0110 0 11315 BG 3 PET H41 HAL2 0.090000 1.0080 0 11316 BG 3 PET H42 HAL2 0.090000 1.0080 0 11317 BG 4 PET CD1 CAP -0.115000 12.0110 0 11318 BG 4 PET HD1 HP 0.115000 1.0080 0 11319 BG 4 PET CE1 CAP -0.115000 12.0110 0 11320 BG 4 PET HE1 HP 0.115000 1.0080 0 11321 BG 4 PET CD2 CAP -0.115000 12.0110 0 11322 BG 4 PET HD2 HP 0.115000 1.0080 0 11323 BG 4 PET CE2 CAP -0.115000 12.0110 0 11324 BG 4 PET HE2 HP 0.115000 1.0080 0 11325 BG 4 PET CG CAP 0.100000 12.0110 0 11326 BG 4 PET C1 CL 0.630000 12.0110 0 11327 BG 4 PET O11 OBL -0.520000 15.9990 0 11328 BG 4 PET O12 OSL -0.340000 15.9990 0 11329 BG 4 PET C3 CTL2 -0.050000 12.0110 0 11330 BG 4 PET H31 HAL2 0.090000 1.0080 0 11331 BG 4 PET H32 HAL2 0.090000 1.0080 0 11332 BG 4 PET CZ CAP 0.100000 12.0110 0 11333 BG 4 PET C2 CL 0.630000 12.0110 0 11334 BG 4 PET O21 OBL -0.520000 15.9990 0 11335 BG 4 PET O22 OSL -0.340000 15.9990 0 11336 BG 4 PET C4 CTL2 -0.050000 12.0110 0 11337 BG 4 PET H41 HAL2 0.090000 1.0080 0 11338 BG 4 PET H42 HAL2 0.090000 1.0080 0 11339 BG 5 PET CD1 CAP -0.115000 12.0110 0 11340 BG 5 PET HD1 HP 0.115000 1.0080 0 11341 BG 5 PET CE1 CAP -0.115000 12.0110 0 11342 BG 5 PET HE1 HP 0.115000 1.0080 0 11343 BG 5 PET CD2 CAP -0.115000 12.0110 0 11344 BG 5 PET HD2 HP 0.115000 1.0080 0 11345 BG 5 PET CE2 CAP -0.115000 12.0110 0 11346 BG 5 PET HE2 HP 0.115000 1.0080 0 11347 BG 5 PET CG CAP 0.100000 12.0110 0 11348 BG 5 PET C1 CL 0.630000 12.0110 0 11349 BG 5 PET O11 OBL -0.520000 15.9990 0 11350 BG 5 PET O12 OSL -0.340000 15.9990 0 11351 BG 5 PET C3 CTL2 -0.050000 12.0110 0 11352 BG 5 PET H31 HAL2 0.090000 1.0080 0 11353 BG 5 PET H32 HAL2 0.090000 1.0080 0 11354 BG 5 PET CZ CAP 0.100000 12.0110 0 11355 BG 5 PET C2 CL 0.630000 12.0110 0 11356 BG 5 PET O21 OBL -0.520000 15.9990 0 11357 BG 5 PET O22 OSL -0.340000 15.9990 0 11358 BG 5 PET C4 CTL2 -0.050000 12.0110 0 11359 BG 5 PET H41 HAL2 0.090000 1.0080 0 11360 BG 5 PET H42 HAL2 0.090000 1.0080 0 11361 BG 6 PET CD1 CAP -0.115000 12.0110 0 11362 BG 6 PET HD1 HP 0.115000 1.0080 0 11363 BG 6 PET CE1 CAP -0.115000 12.0110 0 11364 BG 6 PET HE1 HP 0.115000 1.0080 0 11365 BG 6 PET CD2 CAP -0.115000 12.0110 0 11366 BG 6 PET HD2 HP 0.115000 1.0080 0 11367 BG 6 PET CE2 CAP -0.115000 12.0110 0 11368 BG 6 PET HE2 HP 0.115000 1.0080 0 11369 BG 6 PET CG CAP 0.100000 12.0110 0 11370 BG 6 PET C1 CL 0.630000 12.0110 0 11371 BG 6 PET O11 OBL -0.520000 15.9990 0 11372 BG 6 PET O12 OSL -0.340000 15.9990 0 11373 BG 6 PET C3 CTL2 -0.050000 12.0110 0 11374 BG 6 PET H31 HAL2 0.090000 1.0080 0 11375 BG 6 PET H32 HAL2 0.090000 1.0080 0 11376 BG 6 PET CZ CAP 0.100000 12.0110 0 11377 BG 6 PET C2 CL 0.630000 12.0110 0 11378 BG 6 PET O21 OBL -0.520000 15.9990 0 11379 BG 6 PET O22 OSL -0.340000 15.9990 0 11380 BG 6 PET C4 CTL2 -0.050000 12.0110 0 11381 BG 6 PET H41 HAL2 0.090000 1.0080 0 11382 BG 6 PET H42 HAL2 0.090000 1.0080 0 11383 BG 7 PET CD1 CAP -0.115000 12.0110 0 11384 BG 7 PET HD1 HP 0.115000 1.0080 0 11385 BG 7 PET CE1 CAP -0.115000 12.0110 0 11386 BG 7 PET HE1 HP 0.115000 1.0080 0 11387 BG 7 PET CD2 CAP -0.115000 12.0110 0 11388 BG 7 PET HD2 HP 0.115000 1.0080 0 11389 BG 7 PET CE2 CAP -0.115000 12.0110 0 11390 BG 7 PET HE2 HP 0.115000 1.0080 0 11391 BG 7 PET CG CAP 0.100000 12.0110 0 11392 BG 7 PET C1 CL 0.630000 12.0110 0 11393 BG 7 PET O11 OBL -0.520000 15.9990 0 11394 BG 7 PET O12 OSL -0.340000 15.9990 0 11395 BG 7 PET C3 CTL2 -0.050000 12.0110 0 11396 BG 7 PET H31 HAL2 0.090000 1.0080 0 11397 BG 7 PET H32 HAL2 0.090000 1.0080 0 11398 BG 7 PET CZ CAP 0.100000 12.0110 0 11399 BG 7 PET C2 CL 0.630000 12.0110 0 11400 BG 7 PET O21 OBL -0.520000 15.9990 0 11401 BG 7 PET O22 OSL -0.340000 15.9990 0 11402 BG 7 PET C4 CTL2 -0.050000 12.0110 0 11403 BG 7 PET H41 HAL2 0.090000 1.0080 0 11404 BG 7 PET H42 HAL2 0.090000 1.0080 0 11405 BG 8 PET CD1 CAP -0.115000 12.0110 0 11406 BG 8 PET HD1 HP 0.115000 1.0080 0 11407 BG 8 PET CE1 CAP -0.115000 12.0110 0 11408 BG 8 PET HE1 HP 0.115000 1.0080 0 11409 BG 8 PET CD2 CAP -0.115000 12.0110 0 11410 BG 8 PET HD2 HP 0.115000 1.0080 0 11411 BG 8 PET CE2 CAP -0.115000 12.0110 0 11412 BG 8 PET HE2 HP 0.115000 1.0080 0 11413 BG 8 PET CG CAP 0.100000 12.0110 0 11414 BG 8 PET C1 CL 0.630000 12.0110 0 11415 BG 8 PET O11 OBL -0.520000 15.9990 0 11416 BG 8 PET O12 OSL -0.340000 15.9990 0 11417 BG 8 PET C3 CTL2 -0.050000 12.0110 0 11418 BG 8 PET H31 HAL2 0.090000 1.0080 0 11419 BG 8 PET H32 HAL2 0.090000 1.0080 0 11420 BG 8 PET CZ CAP 0.100000 12.0110 0 11421 BG 8 PET C2 CL 0.630000 12.0110 0 11422 BG 8 PET O21 OBL -0.520000 15.9990 0 11423 BG 8 PET O22 OSL -0.340000 15.9990 0 11424 BG 8 PET C4 CTL2 -0.050000 12.0110 0 11425 BG 8 PET H41 HAL2 0.090000 1.0080 0 11426 BG 8 PET H42 HAL2 0.090000 1.0080 0 11427 BG 9 PET C1 CD 0.750000 12.0110 0 11428 BG 9 PET O11 OB -0.550000 15.9990 0 11429 BG 9 PET O12 OH1 -0.610000 15.9990 0 11430 BG 9 PET CG CAP -0.030000 12.0110 0 11431 BG 9 PET H12 H 0.440000 1.0080 0 11432 BG 9 PET CD1 CAP -0.115000 12.0110 0 11433 BG 9 PET HD1 HP 0.115000 1.0080 0 11434 BG 9 PET CE1 CAP -0.115000 12.0110 0 11435 BG 9 PET HE1 HP 0.115000 1.0080 0 11436 BG 9 PET CD2 CAP -0.115000 12.0110 0 11437 BG 9 PET HD2 HP 0.115000 1.0080 0 11438 BG 9 PET CE2 CAP -0.115000 12.0110 0 11439 BG 9 PET HE2 HP 0.115000 1.0080 0 11440 BG 9 PET CZ CAP 0.100000 12.0110 0 11441 BG 9 PET C2 CL 0.630000 12.0110 0 11442 BG 9 PET O21 OBL -0.520000 15.9990 0 11443 BG 9 PET O22 OSL -0.340000 15.9990 0 11444 BG 9 PET C4 CTL2 -0.050000 12.0110 0 11445 BG 9 PET H41 HAL2 0.090000 1.0080 0 11446 BG 9 PET H42 HAL2 0.090000 1.0080 0 11447 BH 1 PET C2 CD 0.750000 12.0110 0 11448 BH 1 PET O21 OB -0.550000 15.9990 0 11449 BH 1 PET O22 OH1 -0.610000 15.9990 0 11450 BH 1 PET CZ CAP -0.030000 12.0110 0 11451 BH 1 PET H22 H 0.440000 1.0080 0 11452 BH 1 PET CD1 CAP -0.115000 12.0110 0 11453 BH 1 PET HD1 HP 0.115000 1.0080 0 11454 BH 1 PET CE1 CAP -0.115000 12.0110 0 11455 BH 1 PET HE1 HP 0.115000 1.0080 0 11456 BH 1 PET CD2 CAP -0.115000 12.0110 0 11457 BH 1 PET HD2 HP 0.115000 1.0080 0 11458 BH 1 PET CE2 CAP -0.115000 12.0110 0 11459 BH 1 PET HE2 HP 0.115000 1.0080 0 11460 BH 1 PET CG CAP 0.100000 12.0110 0 11461 BH 1 PET C1 CL 0.630000 12.0110 0 11462 BH 1 PET O11 OBL -0.520000 15.9990 0 11463 BH 1 PET O12 OSL -0.340000 15.9990 0 11464 BH 1 PET C3 CTL2 -0.050000 12.0110 0 11465 BH 1 PET H31 HAL2 0.090000 1.0080 0 11466 BH 1 PET H32 HAL2 0.090000 1.0080 0 11467 BH 2 PET CD1 CAP -0.115000 12.0110 0 11468 BH 2 PET HD1 HP 0.115000 1.0080 0 11469 BH 2 PET CE1 CAP -0.115000 12.0110 0 11470 BH 2 PET HE1 HP 0.115000 1.0080 0 11471 BH 2 PET CD2 CAP -0.115000 12.0110 0 11472 BH 2 PET HD2 HP 0.115000 1.0080 0 11473 BH 2 PET CE2 CAP -0.115000 12.0110 0 11474 BH 2 PET HE2 HP 0.115000 1.0080 0 11475 BH 2 PET CG CAP 0.100000 12.0110 0 11476 BH 2 PET C1 CL 0.630000 12.0110 0 11477 BH 2 PET O11 OBL -0.520000 15.9990 0 11478 BH 2 PET O12 OSL -0.340000 15.9990 0 11479 BH 2 PET C3 CTL2 -0.050000 12.0110 0 11480 BH 2 PET H31 HAL2 0.090000 1.0080 0 11481 BH 2 PET H32 HAL2 0.090000 1.0080 0 11482 BH 2 PET CZ CAP 0.100000 12.0110 0 11483 BH 2 PET C2 CL 0.630000 12.0110 0 11484 BH 2 PET O21 OBL -0.520000 15.9990 0 11485 BH 2 PET O22 OSL -0.340000 15.9990 0 11486 BH 2 PET C4 CTL2 -0.050000 12.0110 0 11487 BH 2 PET H41 HAL2 0.090000 1.0080 0 11488 BH 2 PET H42 HAL2 0.090000 1.0080 0 11489 BH 3 PET CD1 CAP -0.115000 12.0110 0 11490 BH 3 PET HD1 HP 0.115000 1.0080 0 11491 BH 3 PET CE1 CAP -0.115000 12.0110 0 11492 BH 3 PET HE1 HP 0.115000 1.0080 0 11493 BH 3 PET CD2 CAP -0.115000 12.0110 0 11494 BH 3 PET HD2 HP 0.115000 1.0080 0 11495 BH 3 PET CE2 CAP -0.115000 12.0110 0 11496 BH 3 PET HE2 HP 0.115000 1.0080 0 11497 BH 3 PET CG CAP 0.100000 12.0110 0 11498 BH 3 PET C1 CL 0.630000 12.0110 0 11499 BH 3 PET O11 OBL -0.520000 15.9990 0 11500 BH 3 PET O12 OSL -0.340000 15.9990 0 11501 BH 3 PET C3 CTL2 -0.050000 12.0110 0 11502 BH 3 PET H31 HAL2 0.090000 1.0080 0 11503 BH 3 PET H32 HAL2 0.090000 1.0080 0 11504 BH 3 PET CZ CAP 0.100000 12.0110 0 11505 BH 3 PET C2 CL 0.630000 12.0110 0 11506 BH 3 PET O21 OBL -0.520000 15.9990 0 11507 BH 3 PET O22 OSL -0.340000 15.9990 0 11508 BH 3 PET C4 CTL2 -0.050000 12.0110 0 11509 BH 3 PET H41 HAL2 0.090000 1.0080 0 11510 BH 3 PET H42 HAL2 0.090000 1.0080 0 11511 BH 4 PET CD1 CAP -0.115000 12.0110 0 11512 BH 4 PET HD1 HP 0.115000 1.0080 0 11513 BH 4 PET CE1 CAP -0.115000 12.0110 0 11514 BH 4 PET HE1 HP 0.115000 1.0080 0 11515 BH 4 PET CD2 CAP -0.115000 12.0110 0 11516 BH 4 PET HD2 HP 0.115000 1.0080 0 11517 BH 4 PET CE2 CAP -0.115000 12.0110 0 11518 BH 4 PET HE2 HP 0.115000 1.0080 0 11519 BH 4 PET CG CAP 0.100000 12.0110 0 11520 BH 4 PET C1 CL 0.630000 12.0110 0 11521 BH 4 PET O11 OBL -0.520000 15.9990 0 11522 BH 4 PET O12 OSL -0.340000 15.9990 0 11523 BH 4 PET C3 CTL2 -0.050000 12.0110 0 11524 BH 4 PET H31 HAL2 0.090000 1.0080 0 11525 BH 4 PET H32 HAL2 0.090000 1.0080 0 11526 BH 4 PET CZ CAP 0.100000 12.0110 0 11527 BH 4 PET C2 CL 0.630000 12.0110 0 11528 BH 4 PET O21 OBL -0.520000 15.9990 0 11529 BH 4 PET O22 OSL -0.340000 15.9990 0 11530 BH 4 PET C4 CTL2 -0.050000 12.0110 0 11531 BH 4 PET H41 HAL2 0.090000 1.0080 0 11532 BH 4 PET H42 HAL2 0.090000 1.0080 0 11533 BH 5 PET CD1 CAP -0.115000 12.0110 0 11534 BH 5 PET HD1 HP 0.115000 1.0080 0 11535 BH 5 PET CE1 CAP -0.115000 12.0110 0 11536 BH 5 PET HE1 HP 0.115000 1.0080 0 11537 BH 5 PET CD2 CAP -0.115000 12.0110 0 11538 BH 5 PET HD2 HP 0.115000 1.0080 0 11539 BH 5 PET CE2 CAP -0.115000 12.0110 0 11540 BH 5 PET HE2 HP 0.115000 1.0080 0 11541 BH 5 PET CG CAP 0.100000 12.0110 0 11542 BH 5 PET C1 CL 0.630000 12.0110 0 11543 BH 5 PET O11 OBL -0.520000 15.9990 0 11544 BH 5 PET O12 OSL -0.340000 15.9990 0 11545 BH 5 PET C3 CTL2 -0.050000 12.0110 0 11546 BH 5 PET H31 HAL2 0.090000 1.0080 0 11547 BH 5 PET H32 HAL2 0.090000 1.0080 0 11548 BH 5 PET CZ CAP 0.100000 12.0110 0 11549 BH 5 PET C2 CL 0.630000 12.0110 0 11550 BH 5 PET O21 OBL -0.520000 15.9990 0 11551 BH 5 PET O22 OSL -0.340000 15.9990 0 11552 BH 5 PET C4 CTL2 -0.050000 12.0110 0 11553 BH 5 PET H41 HAL2 0.090000 1.0080 0 11554 BH 5 PET H42 HAL2 0.090000 1.0080 0 11555 BH 6 PET CD1 CAP -0.115000 12.0110 0 11556 BH 6 PET HD1 HP 0.115000 1.0080 0 11557 BH 6 PET CE1 CAP -0.115000 12.0110 0 11558 BH 6 PET HE1 HP 0.115000 1.0080 0 11559 BH 6 PET CD2 CAP -0.115000 12.0110 0 11560 BH 6 PET HD2 HP 0.115000 1.0080 0 11561 BH 6 PET CE2 CAP -0.115000 12.0110 0 11562 BH 6 PET HE2 HP 0.115000 1.0080 0 11563 BH 6 PET CG CAP 0.100000 12.0110 0 11564 BH 6 PET C1 CL 0.630000 12.0110 0 11565 BH 6 PET O11 OBL -0.520000 15.9990 0 11566 BH 6 PET O12 OSL -0.340000 15.9990 0 11567 BH 6 PET C3 CTL2 -0.050000 12.0110 0 11568 BH 6 PET H31 HAL2 0.090000 1.0080 0 11569 BH 6 PET H32 HAL2 0.090000 1.0080 0 11570 BH 6 PET CZ CAP 0.100000 12.0110 0 11571 BH 6 PET C2 CL 0.630000 12.0110 0 11572 BH 6 PET O21 OBL -0.520000 15.9990 0 11573 BH 6 PET O22 OSL -0.340000 15.9990 0 11574 BH 6 PET C4 CTL2 -0.050000 12.0110 0 11575 BH 6 PET H41 HAL2 0.090000 1.0080 0 11576 BH 6 PET H42 HAL2 0.090000 1.0080 0 11577 BH 7 PET CD1 CAP -0.115000 12.0110 0 11578 BH 7 PET HD1 HP 0.115000 1.0080 0 11579 BH 7 PET CE1 CAP -0.115000 12.0110 0 11580 BH 7 PET HE1 HP 0.115000 1.0080 0 11581 BH 7 PET CD2 CAP -0.115000 12.0110 0 11582 BH 7 PET HD2 HP 0.115000 1.0080 0 11583 BH 7 PET CE2 CAP -0.115000 12.0110 0 11584 BH 7 PET HE2 HP 0.115000 1.0080 0 11585 BH 7 PET CG CAP 0.100000 12.0110 0 11586 BH 7 PET C1 CL 0.630000 12.0110 0 11587 BH 7 PET O11 OBL -0.520000 15.9990 0 11588 BH 7 PET O12 OSL -0.340000 15.9990 0 11589 BH 7 PET C3 CTL2 -0.050000 12.0110 0 11590 BH 7 PET H31 HAL2 0.090000 1.0080 0 11591 BH 7 PET H32 HAL2 0.090000 1.0080 0 11592 BH 7 PET CZ CAP 0.100000 12.0110 0 11593 BH 7 PET C2 CL 0.630000 12.0110 0 11594 BH 7 PET O21 OBL -0.520000 15.9990 0 11595 BH 7 PET O22 OSL -0.340000 15.9990 0 11596 BH 7 PET C4 CTL2 -0.050000 12.0110 0 11597 BH 7 PET H41 HAL2 0.090000 1.0080 0 11598 BH 7 PET H42 HAL2 0.090000 1.0080 0 11599 BH 8 PET CD1 CAP -0.115000 12.0110 0 11600 BH 8 PET HD1 HP 0.115000 1.0080 0 11601 BH 8 PET CE1 CAP -0.115000 12.0110 0 11602 BH 8 PET HE1 HP 0.115000 1.0080 0 11603 BH 8 PET CD2 CAP -0.115000 12.0110 0 11604 BH 8 PET HD2 HP 0.115000 1.0080 0 11605 BH 8 PET CE2 CAP -0.115000 12.0110 0 11606 BH 8 PET HE2 HP 0.115000 1.0080 0 11607 BH 8 PET CG CAP 0.100000 12.0110 0 11608 BH 8 PET C1 CL 0.630000 12.0110 0 11609 BH 8 PET O11 OBL -0.520000 15.9990 0 11610 BH 8 PET O12 OSL -0.340000 15.9990 0 11611 BH 8 PET C3 CTL2 -0.050000 12.0110 0 11612 BH 8 PET H31 HAL2 0.090000 1.0080 0 11613 BH 8 PET H32 HAL2 0.090000 1.0080 0 11614 BH 8 PET CZ CAP 0.100000 12.0110 0 11615 BH 8 PET C2 CL 0.630000 12.0110 0 11616 BH 8 PET O21 OBL -0.520000 15.9990 0 11617 BH 8 PET O22 OSL -0.340000 15.9990 0 11618 BH 8 PET C4 CTL2 -0.050000 12.0110 0 11619 BH 8 PET H41 HAL2 0.090000 1.0080 0 11620 BH 8 PET H42 HAL2 0.090000 1.0080 0 11621 BH 9 PET C1 CD 0.750000 12.0110 0 11622 BH 9 PET O11 OB -0.550000 15.9990 0 11623 BH 9 PET O12 OH1 -0.610000 15.9990 0 11624 BH 9 PET CG CAP -0.030000 12.0110 0 11625 BH 9 PET H12 H 0.440000 1.0080 0 11626 BH 9 PET CD1 CAP -0.115000 12.0110 0 11627 BH 9 PET HD1 HP 0.115000 1.0080 0 11628 BH 9 PET CE1 CAP -0.115000 12.0110 0 11629 BH 9 PET HE1 HP 0.115000 1.0080 0 11630 BH 9 PET CD2 CAP -0.115000 12.0110 0 11631 BH 9 PET HD2 HP 0.115000 1.0080 0 11632 BH 9 PET CE2 CAP -0.115000 12.0110 0 11633 BH 9 PET HE2 HP 0.115000 1.0080 0 11634 BH 9 PET CZ CAP 0.100000 12.0110 0 11635 BH 9 PET C2 CL 0.630000 12.0110 0 11636 BH 9 PET O21 OBL -0.520000 15.9990 0 11637 BH 9 PET O22 OSL -0.340000 15.9990 0 11638 BH 9 PET C4 CTL2 -0.050000 12.0110 0 11639 BH 9 PET H41 HAL2 0.090000 1.0080 0 11640 BH 9 PET H42 HAL2 0.090000 1.0080 0 11641 BI 1 PET C2 CD 0.750000 12.0110 0 11642 BI 1 PET O21 OB -0.550000 15.9990 0 11643 BI 1 PET O22 OH1 -0.610000 15.9990 0 11644 BI 1 PET CZ CAP -0.030000 12.0110 0 11645 BI 1 PET H22 H 0.440000 1.0080 0 11646 BI 1 PET CD1 CAP -0.115000 12.0110 0 11647 BI 1 PET HD1 HP 0.115000 1.0080 0 11648 BI 1 PET CE1 CAP -0.115000 12.0110 0 11649 BI 1 PET HE1 HP 0.115000 1.0080 0 11650 BI 1 PET CD2 CAP -0.115000 12.0110 0 11651 BI 1 PET HD2 HP 0.115000 1.0080 0 11652 BI 1 PET CE2 CAP -0.115000 12.0110 0 11653 BI 1 PET HE2 HP 0.115000 1.0080 0 11654 BI 1 PET CG CAP 0.100000 12.0110 0 11655 BI 1 PET C1 CL 0.630000 12.0110 0 11656 BI 1 PET O11 OBL -0.520000 15.9990 0 11657 BI 1 PET O12 OSL -0.340000 15.9990 0 11658 BI 1 PET C3 CTL2 -0.050000 12.0110 0 11659 BI 1 PET H31 HAL2 0.090000 1.0080 0 11660 BI 1 PET H32 HAL2 0.090000 1.0080 0 11661 BI 2 PET CD1 CAP -0.115000 12.0110 0 11662 BI 2 PET HD1 HP 0.115000 1.0080 0 11663 BI 2 PET CE1 CAP -0.115000 12.0110 0 11664 BI 2 PET HE1 HP 0.115000 1.0080 0 11665 BI 2 PET CD2 CAP -0.115000 12.0110 0 11666 BI 2 PET HD2 HP 0.115000 1.0080 0 11667 BI 2 PET CE2 CAP -0.115000 12.0110 0 11668 BI 2 PET HE2 HP 0.115000 1.0080 0 11669 BI 2 PET CG CAP 0.100000 12.0110 0 11670 BI 2 PET C1 CL 0.630000 12.0110 0 11671 BI 2 PET O11 OBL -0.520000 15.9990 0 11672 BI 2 PET O12 OSL -0.340000 15.9990 0 11673 BI 2 PET C3 CTL2 -0.050000 12.0110 0 11674 BI 2 PET H31 HAL2 0.090000 1.0080 0 11675 BI 2 PET H32 HAL2 0.090000 1.0080 0 11676 BI 2 PET CZ CAP 0.100000 12.0110 0 11677 BI 2 PET C2 CL 0.630000 12.0110 0 11678 BI 2 PET O21 OBL -0.520000 15.9990 0 11679 BI 2 PET O22 OSL -0.340000 15.9990 0 11680 BI 2 PET C4 CTL2 -0.050000 12.0110 0 11681 BI 2 PET H41 HAL2 0.090000 1.0080 0 11682 BI 2 PET H42 HAL2 0.090000 1.0080 0 11683 BI 3 PET CD1 CAP -0.115000 12.0110 0 11684 BI 3 PET HD1 HP 0.115000 1.0080 0 11685 BI 3 PET CE1 CAP -0.115000 12.0110 0 11686 BI 3 PET HE1 HP 0.115000 1.0080 0 11687 BI 3 PET CD2 CAP -0.115000 12.0110 0 11688 BI 3 PET HD2 HP 0.115000 1.0080 0 11689 BI 3 PET CE2 CAP -0.115000 12.0110 0 11690 BI 3 PET HE2 HP 0.115000 1.0080 0 11691 BI 3 PET CG CAP 0.100000 12.0110 0 11692 BI 3 PET C1 CL 0.630000 12.0110 0 11693 BI 3 PET O11 OBL -0.520000 15.9990 0 11694 BI 3 PET O12 OSL -0.340000 15.9990 0 11695 BI 3 PET C3 CTL2 -0.050000 12.0110 0 11696 BI 3 PET H31 HAL2 0.090000 1.0080 0 11697 BI 3 PET H32 HAL2 0.090000 1.0080 0 11698 BI 3 PET CZ CAP 0.100000 12.0110 0 11699 BI 3 PET C2 CL 0.630000 12.0110 0 11700 BI 3 PET O21 OBL -0.520000 15.9990 0 11701 BI 3 PET O22 OSL -0.340000 15.9990 0 11702 BI 3 PET C4 CTL2 -0.050000 12.0110 0 11703 BI 3 PET H41 HAL2 0.090000 1.0080 0 11704 BI 3 PET H42 HAL2 0.090000 1.0080 0 11705 BI 4 PET CD1 CAP -0.115000 12.0110 0 11706 BI 4 PET HD1 HP 0.115000 1.0080 0 11707 BI 4 PET CE1 CAP -0.115000 12.0110 0 11708 BI 4 PET HE1 HP 0.115000 1.0080 0 11709 BI 4 PET CD2 CAP -0.115000 12.0110 0 11710 BI 4 PET HD2 HP 0.115000 1.0080 0 11711 BI 4 PET CE2 CAP -0.115000 12.0110 0 11712 BI 4 PET HE2 HP 0.115000 1.0080 0 11713 BI 4 PET CG CAP 0.100000 12.0110 0 11714 BI 4 PET C1 CL 0.630000 12.0110 0 11715 BI 4 PET O11 OBL -0.520000 15.9990 0 11716 BI 4 PET O12 OSL -0.340000 15.9990 0 11717 BI 4 PET C3 CTL2 -0.050000 12.0110 0 11718 BI 4 PET H31 HAL2 0.090000 1.0080 0 11719 BI 4 PET H32 HAL2 0.090000 1.0080 0 11720 BI 4 PET CZ CAP 0.100000 12.0110 0 11721 BI 4 PET C2 CL 0.630000 12.0110 0 11722 BI 4 PET O21 OBL -0.520000 15.9990 0 11723 BI 4 PET O22 OSL -0.340000 15.9990 0 11724 BI 4 PET C4 CTL2 -0.050000 12.0110 0 11725 BI 4 PET H41 HAL2 0.090000 1.0080 0 11726 BI 4 PET H42 HAL2 0.090000 1.0080 0 11727 BI 5 PET CD1 CAP -0.115000 12.0110 0 11728 BI 5 PET HD1 HP 0.115000 1.0080 0 11729 BI 5 PET CE1 CAP -0.115000 12.0110 0 11730 BI 5 PET HE1 HP 0.115000 1.0080 0 11731 BI 5 PET CD2 CAP -0.115000 12.0110 0 11732 BI 5 PET HD2 HP 0.115000 1.0080 0 11733 BI 5 PET CE2 CAP -0.115000 12.0110 0 11734 BI 5 PET HE2 HP 0.115000 1.0080 0 11735 BI 5 PET CG CAP 0.100000 12.0110 0 11736 BI 5 PET C1 CL 0.630000 12.0110 0 11737 BI 5 PET O11 OBL -0.520000 15.9990 0 11738 BI 5 PET O12 OSL -0.340000 15.9990 0 11739 BI 5 PET C3 CTL2 -0.050000 12.0110 0 11740 BI 5 PET H31 HAL2 0.090000 1.0080 0 11741 BI 5 PET H32 HAL2 0.090000 1.0080 0 11742 BI 5 PET CZ CAP 0.100000 12.0110 0 11743 BI 5 PET C2 CL 0.630000 12.0110 0 11744 BI 5 PET O21 OBL -0.520000 15.9990 0 11745 BI 5 PET O22 OSL -0.340000 15.9990 0 11746 BI 5 PET C4 CTL2 -0.050000 12.0110 0 11747 BI 5 PET H41 HAL2 0.090000 1.0080 0 11748 BI 5 PET H42 HAL2 0.090000 1.0080 0 11749 BI 6 PET CD1 CAP -0.115000 12.0110 0 11750 BI 6 PET HD1 HP 0.115000 1.0080 0 11751 BI 6 PET CE1 CAP -0.115000 12.0110 0 11752 BI 6 PET HE1 HP 0.115000 1.0080 0 11753 BI 6 PET CD2 CAP -0.115000 12.0110 0 11754 BI 6 PET HD2 HP 0.115000 1.0080 0 11755 BI 6 PET CE2 CAP -0.115000 12.0110 0 11756 BI 6 PET HE2 HP 0.115000 1.0080 0 11757 BI 6 PET CG CAP 0.100000 12.0110 0 11758 BI 6 PET C1 CL 0.630000 12.0110 0 11759 BI 6 PET O11 OBL -0.520000 15.9990 0 11760 BI 6 PET O12 OSL -0.340000 15.9990 0 11761 BI 6 PET C3 CTL2 -0.050000 12.0110 0 11762 BI 6 PET H31 HAL2 0.090000 1.0080 0 11763 BI 6 PET H32 HAL2 0.090000 1.0080 0 11764 BI 6 PET CZ CAP 0.100000 12.0110 0 11765 BI 6 PET C2 CL 0.630000 12.0110 0 11766 BI 6 PET O21 OBL -0.520000 15.9990 0 11767 BI 6 PET O22 OSL -0.340000 15.9990 0 11768 BI 6 PET C4 CTL2 -0.050000 12.0110 0 11769 BI 6 PET H41 HAL2 0.090000 1.0080 0 11770 BI 6 PET H42 HAL2 0.090000 1.0080 0 11771 BI 7 PET CD1 CAP -0.115000 12.0110 0 11772 BI 7 PET HD1 HP 0.115000 1.0080 0 11773 BI 7 PET CE1 CAP -0.115000 12.0110 0 11774 BI 7 PET HE1 HP 0.115000 1.0080 0 11775 BI 7 PET CD2 CAP -0.115000 12.0110 0 11776 BI 7 PET HD2 HP 0.115000 1.0080 0 11777 BI 7 PET CE2 CAP -0.115000 12.0110 0 11778 BI 7 PET HE2 HP 0.115000 1.0080 0 11779 BI 7 PET CG CAP 0.100000 12.0110 0 11780 BI 7 PET C1 CL 0.630000 12.0110 0 11781 BI 7 PET O11 OBL -0.520000 15.9990 0 11782 BI 7 PET O12 OSL -0.340000 15.9990 0 11783 BI 7 PET C3 CTL2 -0.050000 12.0110 0 11784 BI 7 PET H31 HAL2 0.090000 1.0080 0 11785 BI 7 PET H32 HAL2 0.090000 1.0080 0 11786 BI 7 PET CZ CAP 0.100000 12.0110 0 11787 BI 7 PET C2 CL 0.630000 12.0110 0 11788 BI 7 PET O21 OBL -0.520000 15.9990 0 11789 BI 7 PET O22 OSL -0.340000 15.9990 0 11790 BI 7 PET C4 CTL2 -0.050000 12.0110 0 11791 BI 7 PET H41 HAL2 0.090000 1.0080 0 11792 BI 7 PET H42 HAL2 0.090000 1.0080 0 11793 BI 8 PET CD1 CAP -0.115000 12.0110 0 11794 BI 8 PET HD1 HP 0.115000 1.0080 0 11795 BI 8 PET CE1 CAP -0.115000 12.0110 0 11796 BI 8 PET HE1 HP 0.115000 1.0080 0 11797 BI 8 PET CD2 CAP -0.115000 12.0110 0 11798 BI 8 PET HD2 HP 0.115000 1.0080 0 11799 BI 8 PET CE2 CAP -0.115000 12.0110 0 11800 BI 8 PET HE2 HP 0.115000 1.0080 0 11801 BI 8 PET CG CAP 0.100000 12.0110 0 11802 BI 8 PET C1 CL 0.630000 12.0110 0 11803 BI 8 PET O11 OBL -0.520000 15.9990 0 11804 BI 8 PET O12 OSL -0.340000 15.9990 0 11805 BI 8 PET C3 CTL2 -0.050000 12.0110 0 11806 BI 8 PET H31 HAL2 0.090000 1.0080 0 11807 BI 8 PET H32 HAL2 0.090000 1.0080 0 11808 BI 8 PET CZ CAP 0.100000 12.0110 0 11809 BI 8 PET C2 CL 0.630000 12.0110 0 11810 BI 8 PET O21 OBL -0.520000 15.9990 0 11811 BI 8 PET O22 OSL -0.340000 15.9990 0 11812 BI 8 PET C4 CTL2 -0.050000 12.0110 0 11813 BI 8 PET H41 HAL2 0.090000 1.0080 0 11814 BI 8 PET H42 HAL2 0.090000 1.0080 0 11815 BI 9 PET C1 CD 0.750000 12.0110 0 11816 BI 9 PET O11 OB -0.550000 15.9990 0 11817 BI 9 PET O12 OH1 -0.610000 15.9990 0 11818 BI 9 PET CG CAP -0.030000 12.0110 0 11819 BI 9 PET H12 H 0.440000 1.0080 0 11820 BI 9 PET CD1 CAP -0.115000 12.0110 0 11821 BI 9 PET HD1 HP 0.115000 1.0080 0 11822 BI 9 PET CE1 CAP -0.115000 12.0110 0 11823 BI 9 PET HE1 HP 0.115000 1.0080 0 11824 BI 9 PET CD2 CAP -0.115000 12.0110 0 11825 BI 9 PET HD2 HP 0.115000 1.0080 0 11826 BI 9 PET CE2 CAP -0.115000 12.0110 0 11827 BI 9 PET HE2 HP 0.115000 1.0080 0 11828 BI 9 PET CZ CAP 0.100000 12.0110 0 11829 BI 9 PET C2 CL 0.630000 12.0110 0 11830 BI 9 PET O21 OBL -0.520000 15.9990 0 11831 BI 9 PET O22 OSL -0.340000 15.9990 0 11832 BI 9 PET C4 CTL2 -0.050000 12.0110 0 11833 BI 9 PET H41 HAL2 0.090000 1.0080 0 11834 BI 9 PET H42 HAL2 0.090000 1.0080 0 11835 BJ 1 PET C2 CD 0.750000 12.0110 0 11836 BJ 1 PET O21 OB -0.550000 15.9990 0 11837 BJ 1 PET O22 OH1 -0.610000 15.9990 0 11838 BJ 1 PET CZ CAP -0.030000 12.0110 0 11839 BJ 1 PET H22 H 0.440000 1.0080 0 11840 BJ 1 PET CD1 CAP -0.115000 12.0110 0 11841 BJ 1 PET HD1 HP 0.115000 1.0080 0 11842 BJ 1 PET CE1 CAP -0.115000 12.0110 0 11843 BJ 1 PET HE1 HP 0.115000 1.0080 0 11844 BJ 1 PET CD2 CAP -0.115000 12.0110 0 11845 BJ 1 PET HD2 HP 0.115000 1.0080 0 11846 BJ 1 PET CE2 CAP -0.115000 12.0110 0 11847 BJ 1 PET HE2 HP 0.115000 1.0080 0 11848 BJ 1 PET CG CAP 0.100000 12.0110 0 11849 BJ 1 PET C1 CL 0.630000 12.0110 0 11850 BJ 1 PET O11 OBL -0.520000 15.9990 0 11851 BJ 1 PET O12 OSL -0.340000 15.9990 0 11852 BJ 1 PET C3 CTL2 -0.050000 12.0110 0 11853 BJ 1 PET H31 HAL2 0.090000 1.0080 0 11854 BJ 1 PET H32 HAL2 0.090000 1.0080 0 11855 BJ 2 PET CD1 CAP -0.115000 12.0110 0 11856 BJ 2 PET HD1 HP 0.115000 1.0080 0 11857 BJ 2 PET CE1 CAP -0.115000 12.0110 0 11858 BJ 2 PET HE1 HP 0.115000 1.0080 0 11859 BJ 2 PET CD2 CAP -0.115000 12.0110 0 11860 BJ 2 PET HD2 HP 0.115000 1.0080 0 11861 BJ 2 PET CE2 CAP -0.115000 12.0110 0 11862 BJ 2 PET HE2 HP 0.115000 1.0080 0 11863 BJ 2 PET CG CAP 0.100000 12.0110 0 11864 BJ 2 PET C1 CL 0.630000 12.0110 0 11865 BJ 2 PET O11 OBL -0.520000 15.9990 0 11866 BJ 2 PET O12 OSL -0.340000 15.9990 0 11867 BJ 2 PET C3 CTL2 -0.050000 12.0110 0 11868 BJ 2 PET H31 HAL2 0.090000 1.0080 0 11869 BJ 2 PET H32 HAL2 0.090000 1.0080 0 11870 BJ 2 PET CZ CAP 0.100000 12.0110 0 11871 BJ 2 PET C2 CL 0.630000 12.0110 0 11872 BJ 2 PET O21 OBL -0.520000 15.9990 0 11873 BJ 2 PET O22 OSL -0.340000 15.9990 0 11874 BJ 2 PET C4 CTL2 -0.050000 12.0110 0 11875 BJ 2 PET H41 HAL2 0.090000 1.0080 0 11876 BJ 2 PET H42 HAL2 0.090000 1.0080 0 11877 BJ 3 PET CD1 CAP -0.115000 12.0110 0 11878 BJ 3 PET HD1 HP 0.115000 1.0080 0 11879 BJ 3 PET CE1 CAP -0.115000 12.0110 0 11880 BJ 3 PET HE1 HP 0.115000 1.0080 0 11881 BJ 3 PET CD2 CAP -0.115000 12.0110 0 11882 BJ 3 PET HD2 HP 0.115000 1.0080 0 11883 BJ 3 PET CE2 CAP -0.115000 12.0110 0 11884 BJ 3 PET HE2 HP 0.115000 1.0080 0 11885 BJ 3 PET CG CAP 0.100000 12.0110 0 11886 BJ 3 PET C1 CL 0.630000 12.0110 0 11887 BJ 3 PET O11 OBL -0.520000 15.9990 0 11888 BJ 3 PET O12 OSL -0.340000 15.9990 0 11889 BJ 3 PET C3 CTL2 -0.050000 12.0110 0 11890 BJ 3 PET H31 HAL2 0.090000 1.0080 0 11891 BJ 3 PET H32 HAL2 0.090000 1.0080 0 11892 BJ 3 PET CZ CAP 0.100000 12.0110 0 11893 BJ 3 PET C2 CL 0.630000 12.0110 0 11894 BJ 3 PET O21 OBL -0.520000 15.9990 0 11895 BJ 3 PET O22 OSL -0.340000 15.9990 0 11896 BJ 3 PET C4 CTL2 -0.050000 12.0110 0 11897 BJ 3 PET H41 HAL2 0.090000 1.0080 0 11898 BJ 3 PET H42 HAL2 0.090000 1.0080 0 11899 BJ 4 PET CD1 CAP -0.115000 12.0110 0 11900 BJ 4 PET HD1 HP 0.115000 1.0080 0 11901 BJ 4 PET CE1 CAP -0.115000 12.0110 0 11902 BJ 4 PET HE1 HP 0.115000 1.0080 0 11903 BJ 4 PET CD2 CAP -0.115000 12.0110 0 11904 BJ 4 PET HD2 HP 0.115000 1.0080 0 11905 BJ 4 PET CE2 CAP -0.115000 12.0110 0 11906 BJ 4 PET HE2 HP 0.115000 1.0080 0 11907 BJ 4 PET CG CAP 0.100000 12.0110 0 11908 BJ 4 PET C1 CL 0.630000 12.0110 0 11909 BJ 4 PET O11 OBL -0.520000 15.9990 0 11910 BJ 4 PET O12 OSL -0.340000 15.9990 0 11911 BJ 4 PET C3 CTL2 -0.050000 12.0110 0 11912 BJ 4 PET H31 HAL2 0.090000 1.0080 0 11913 BJ 4 PET H32 HAL2 0.090000 1.0080 0 11914 BJ 4 PET CZ CAP 0.100000 12.0110 0 11915 BJ 4 PET C2 CL 0.630000 12.0110 0 11916 BJ 4 PET O21 OBL -0.520000 15.9990 0 11917 BJ 4 PET O22 OSL -0.340000 15.9990 0 11918 BJ 4 PET C4 CTL2 -0.050000 12.0110 0 11919 BJ 4 PET H41 HAL2 0.090000 1.0080 0 11920 BJ 4 PET H42 HAL2 0.090000 1.0080 0 11921 BJ 5 PET CD1 CAP -0.115000 12.0110 0 11922 BJ 5 PET HD1 HP 0.115000 1.0080 0 11923 BJ 5 PET CE1 CAP -0.115000 12.0110 0 11924 BJ 5 PET HE1 HP 0.115000 1.0080 0 11925 BJ 5 PET CD2 CAP -0.115000 12.0110 0 11926 BJ 5 PET HD2 HP 0.115000 1.0080 0 11927 BJ 5 PET CE2 CAP -0.115000 12.0110 0 11928 BJ 5 PET HE2 HP 0.115000 1.0080 0 11929 BJ 5 PET CG CAP 0.100000 12.0110 0 11930 BJ 5 PET C1 CL 0.630000 12.0110 0 11931 BJ 5 PET O11 OBL -0.520000 15.9990 0 11932 BJ 5 PET O12 OSL -0.340000 15.9990 0 11933 BJ 5 PET C3 CTL2 -0.050000 12.0110 0 11934 BJ 5 PET H31 HAL2 0.090000 1.0080 0 11935 BJ 5 PET H32 HAL2 0.090000 1.0080 0 11936 BJ 5 PET CZ CAP 0.100000 12.0110 0 11937 BJ 5 PET C2 CL 0.630000 12.0110 0 11938 BJ 5 PET O21 OBL -0.520000 15.9990 0 11939 BJ 5 PET O22 OSL -0.340000 15.9990 0 11940 BJ 5 PET C4 CTL2 -0.050000 12.0110 0 11941 BJ 5 PET H41 HAL2 0.090000 1.0080 0 11942 BJ 5 PET H42 HAL2 0.090000 1.0080 0 11943 BJ 6 PET CD1 CAP -0.115000 12.0110 0 11944 BJ 6 PET HD1 HP 0.115000 1.0080 0 11945 BJ 6 PET CE1 CAP -0.115000 12.0110 0 11946 BJ 6 PET HE1 HP 0.115000 1.0080 0 11947 BJ 6 PET CD2 CAP -0.115000 12.0110 0 11948 BJ 6 PET HD2 HP 0.115000 1.0080 0 11949 BJ 6 PET CE2 CAP -0.115000 12.0110 0 11950 BJ 6 PET HE2 HP 0.115000 1.0080 0 11951 BJ 6 PET CG CAP 0.100000 12.0110 0 11952 BJ 6 PET C1 CL 0.630000 12.0110 0 11953 BJ 6 PET O11 OBL -0.520000 15.9990 0 11954 BJ 6 PET O12 OSL -0.340000 15.9990 0 11955 BJ 6 PET C3 CTL2 -0.050000 12.0110 0 11956 BJ 6 PET H31 HAL2 0.090000 1.0080 0 11957 BJ 6 PET H32 HAL2 0.090000 1.0080 0 11958 BJ 6 PET CZ CAP 0.100000 12.0110 0 11959 BJ 6 PET C2 CL 0.630000 12.0110 0 11960 BJ 6 PET O21 OBL -0.520000 15.9990 0 11961 BJ 6 PET O22 OSL -0.340000 15.9990 0 11962 BJ 6 PET C4 CTL2 -0.050000 12.0110 0 11963 BJ 6 PET H41 HAL2 0.090000 1.0080 0 11964 BJ 6 PET H42 HAL2 0.090000 1.0080 0 11965 BJ 7 PET CD1 CAP -0.115000 12.0110 0 11966 BJ 7 PET HD1 HP 0.115000 1.0080 0 11967 BJ 7 PET CE1 CAP -0.115000 12.0110 0 11968 BJ 7 PET HE1 HP 0.115000 1.0080 0 11969 BJ 7 PET CD2 CAP -0.115000 12.0110 0 11970 BJ 7 PET HD2 HP 0.115000 1.0080 0 11971 BJ 7 PET CE2 CAP -0.115000 12.0110 0 11972 BJ 7 PET HE2 HP 0.115000 1.0080 0 11973 BJ 7 PET CG CAP 0.100000 12.0110 0 11974 BJ 7 PET C1 CL 0.630000 12.0110 0 11975 BJ 7 PET O11 OBL -0.520000 15.9990 0 11976 BJ 7 PET O12 OSL -0.340000 15.9990 0 11977 BJ 7 PET C3 CTL2 -0.050000 12.0110 0 11978 BJ 7 PET H31 HAL2 0.090000 1.0080 0 11979 BJ 7 PET H32 HAL2 0.090000 1.0080 0 11980 BJ 7 PET CZ CAP 0.100000 12.0110 0 11981 BJ 7 PET C2 CL 0.630000 12.0110 0 11982 BJ 7 PET O21 OBL -0.520000 15.9990 0 11983 BJ 7 PET O22 OSL -0.340000 15.9990 0 11984 BJ 7 PET C4 CTL2 -0.050000 12.0110 0 11985 BJ 7 PET H41 HAL2 0.090000 1.0080 0 11986 BJ 7 PET H42 HAL2 0.090000 1.0080 0 11987 BJ 8 PET CD1 CAP -0.115000 12.0110 0 11988 BJ 8 PET HD1 HP 0.115000 1.0080 0 11989 BJ 8 PET CE1 CAP -0.115000 12.0110 0 11990 BJ 8 PET HE1 HP 0.115000 1.0080 0 11991 BJ 8 PET CD2 CAP -0.115000 12.0110 0 11992 BJ 8 PET HD2 HP 0.115000 1.0080 0 11993 BJ 8 PET CE2 CAP -0.115000 12.0110 0 11994 BJ 8 PET HE2 HP 0.115000 1.0080 0 11995 BJ 8 PET CG CAP 0.100000 12.0110 0 11996 BJ 8 PET C1 CL 0.630000 12.0110 0 11997 BJ 8 PET O11 OBL -0.520000 15.9990 0 11998 BJ 8 PET O12 OSL -0.340000 15.9990 0 11999 BJ 8 PET C3 CTL2 -0.050000 12.0110 0 12000 BJ 8 PET H31 HAL2 0.090000 1.0080 0 12001 BJ 8 PET H32 HAL2 0.090000 1.0080 0 12002 BJ 8 PET CZ CAP 0.100000 12.0110 0 12003 BJ 8 PET C2 CL 0.630000 12.0110 0 12004 BJ 8 PET O21 OBL -0.520000 15.9990 0 12005 BJ 8 PET O22 OSL -0.340000 15.9990 0 12006 BJ 8 PET C4 CTL2 -0.050000 12.0110 0 12007 BJ 8 PET H41 HAL2 0.090000 1.0080 0 12008 BJ 8 PET H42 HAL2 0.090000 1.0080 0 12009 BJ 9 PET C1 CD 0.750000 12.0110 0 12010 BJ 9 PET O11 OB -0.550000 15.9990 0 12011 BJ 9 PET O12 OH1 -0.610000 15.9990 0 12012 BJ 9 PET CG CAP -0.030000 12.0110 0 12013 BJ 9 PET H12 H 0.440000 1.0080 0 12014 BJ 9 PET CD1 CAP -0.115000 12.0110 0 12015 BJ 9 PET HD1 HP 0.115000 1.0080 0 12016 BJ 9 PET CE1 CAP -0.115000 12.0110 0 12017 BJ 9 PET HE1 HP 0.115000 1.0080 0 12018 BJ 9 PET CD2 CAP -0.115000 12.0110 0 12019 BJ 9 PET HD2 HP 0.115000 1.0080 0 12020 BJ 9 PET CE2 CAP -0.115000 12.0110 0 12021 BJ 9 PET HE2 HP 0.115000 1.0080 0 12022 BJ 9 PET CZ CAP 0.100000 12.0110 0 12023 BJ 9 PET C2 CL 0.630000 12.0110 0 12024 BJ 9 PET O21 OBL -0.520000 15.9990 0 12025 BJ 9 PET O22 OSL -0.340000 15.9990 0 12026 BJ 9 PET C4 CTL2 -0.050000 12.0110 0 12027 BJ 9 PET H41 HAL2 0.090000 1.0080 0 12028 BJ 9 PET H42 HAL2 0.090000 1.0080 0 12029 BK 1 PET C2 CD 0.750000 12.0110 0 12030 BK 1 PET O21 OB -0.550000 15.9990 0 12031 BK 1 PET O22 OH1 -0.610000 15.9990 0 12032 BK 1 PET CZ CAP -0.030000 12.0110 0 12033 BK 1 PET H22 H 0.440000 1.0080 0 12034 BK 1 PET CD1 CAP -0.115000 12.0110 0 12035 BK 1 PET HD1 HP 0.115000 1.0080 0 12036 BK 1 PET CE1 CAP -0.115000 12.0110 0 12037 BK 1 PET HE1 HP 0.115000 1.0080 0 12038 BK 1 PET CD2 CAP -0.115000 12.0110 0 12039 BK 1 PET HD2 HP 0.115000 1.0080 0 12040 BK 1 PET CE2 CAP -0.115000 12.0110 0 12041 BK 1 PET HE2 HP 0.115000 1.0080 0 12042 BK 1 PET CG CAP 0.100000 12.0110 0 12043 BK 1 PET C1 CL 0.630000 12.0110 0 12044 BK 1 PET O11 OBL -0.520000 15.9990 0 12045 BK 1 PET O12 OSL -0.340000 15.9990 0 12046 BK 1 PET C3 CTL2 -0.050000 12.0110 0 12047 BK 1 PET H31 HAL2 0.090000 1.0080 0 12048 BK 1 PET H32 HAL2 0.090000 1.0080 0 12049 BK 2 PET CD1 CAP -0.115000 12.0110 0 12050 BK 2 PET HD1 HP 0.115000 1.0080 0 12051 BK 2 PET CE1 CAP -0.115000 12.0110 0 12052 BK 2 PET HE1 HP 0.115000 1.0080 0 12053 BK 2 PET CD2 CAP -0.115000 12.0110 0 12054 BK 2 PET HD2 HP 0.115000 1.0080 0 12055 BK 2 PET CE2 CAP -0.115000 12.0110 0 12056 BK 2 PET HE2 HP 0.115000 1.0080 0 12057 BK 2 PET CG CAP 0.100000 12.0110 0 12058 BK 2 PET C1 CL 0.630000 12.0110 0 12059 BK 2 PET O11 OBL -0.520000 15.9990 0 12060 BK 2 PET O12 OSL -0.340000 15.9990 0 12061 BK 2 PET C3 CTL2 -0.050000 12.0110 0 12062 BK 2 PET H31 HAL2 0.090000 1.0080 0 12063 BK 2 PET H32 HAL2 0.090000 1.0080 0 12064 BK 2 PET CZ CAP 0.100000 12.0110 0 12065 BK 2 PET C2 CL 0.630000 12.0110 0 12066 BK 2 PET O21 OBL -0.520000 15.9990 0 12067 BK 2 PET O22 OSL -0.340000 15.9990 0 12068 BK 2 PET C4 CTL2 -0.050000 12.0110 0 12069 BK 2 PET H41 HAL2 0.090000 1.0080 0 12070 BK 2 PET H42 HAL2 0.090000 1.0080 0 12071 BK 3 PET CD1 CAP -0.115000 12.0110 0 12072 BK 3 PET HD1 HP 0.115000 1.0080 0 12073 BK 3 PET CE1 CAP -0.115000 12.0110 0 12074 BK 3 PET HE1 HP 0.115000 1.0080 0 12075 BK 3 PET CD2 CAP -0.115000 12.0110 0 12076 BK 3 PET HD2 HP 0.115000 1.0080 0 12077 BK 3 PET CE2 CAP -0.115000 12.0110 0 12078 BK 3 PET HE2 HP 0.115000 1.0080 0 12079 BK 3 PET CG CAP 0.100000 12.0110 0 12080 BK 3 PET C1 CL 0.630000 12.0110 0 12081 BK 3 PET O11 OBL -0.520000 15.9990 0 12082 BK 3 PET O12 OSL -0.340000 15.9990 0 12083 BK 3 PET C3 CTL2 -0.050000 12.0110 0 12084 BK 3 PET H31 HAL2 0.090000 1.0080 0 12085 BK 3 PET H32 HAL2 0.090000 1.0080 0 12086 BK 3 PET CZ CAP 0.100000 12.0110 0 12087 BK 3 PET C2 CL 0.630000 12.0110 0 12088 BK 3 PET O21 OBL -0.520000 15.9990 0 12089 BK 3 PET O22 OSL -0.340000 15.9990 0 12090 BK 3 PET C4 CTL2 -0.050000 12.0110 0 12091 BK 3 PET H41 HAL2 0.090000 1.0080 0 12092 BK 3 PET H42 HAL2 0.090000 1.0080 0 12093 BK 4 PET CD1 CAP -0.115000 12.0110 0 12094 BK 4 PET HD1 HP 0.115000 1.0080 0 12095 BK 4 PET CE1 CAP -0.115000 12.0110 0 12096 BK 4 PET HE1 HP 0.115000 1.0080 0 12097 BK 4 PET CD2 CAP -0.115000 12.0110 0 12098 BK 4 PET HD2 HP 0.115000 1.0080 0 12099 BK 4 PET CE2 CAP -0.115000 12.0110 0 12100 BK 4 PET HE2 HP 0.115000 1.0080 0 12101 BK 4 PET CG CAP 0.100000 12.0110 0 12102 BK 4 PET C1 CL 0.630000 12.0110 0 12103 BK 4 PET O11 OBL -0.520000 15.9990 0 12104 BK 4 PET O12 OSL -0.340000 15.9990 0 12105 BK 4 PET C3 CTL2 -0.050000 12.0110 0 12106 BK 4 PET H31 HAL2 0.090000 1.0080 0 12107 BK 4 PET H32 HAL2 0.090000 1.0080 0 12108 BK 4 PET CZ CAP 0.100000 12.0110 0 12109 BK 4 PET C2 CL 0.630000 12.0110 0 12110 BK 4 PET O21 OBL -0.520000 15.9990 0 12111 BK 4 PET O22 OSL -0.340000 15.9990 0 12112 BK 4 PET C4 CTL2 -0.050000 12.0110 0 12113 BK 4 PET H41 HAL2 0.090000 1.0080 0 12114 BK 4 PET H42 HAL2 0.090000 1.0080 0 12115 BK 5 PET CD1 CAP -0.115000 12.0110 0 12116 BK 5 PET HD1 HP 0.115000 1.0080 0 12117 BK 5 PET CE1 CAP -0.115000 12.0110 0 12118 BK 5 PET HE1 HP 0.115000 1.0080 0 12119 BK 5 PET CD2 CAP -0.115000 12.0110 0 12120 BK 5 PET HD2 HP 0.115000 1.0080 0 12121 BK 5 PET CE2 CAP -0.115000 12.0110 0 12122 BK 5 PET HE2 HP 0.115000 1.0080 0 12123 BK 5 PET CG CAP 0.100000 12.0110 0 12124 BK 5 PET C1 CL 0.630000 12.0110 0 12125 BK 5 PET O11 OBL -0.520000 15.9990 0 12126 BK 5 PET O12 OSL -0.340000 15.9990 0 12127 BK 5 PET C3 CTL2 -0.050000 12.0110 0 12128 BK 5 PET H31 HAL2 0.090000 1.0080 0 12129 BK 5 PET H32 HAL2 0.090000 1.0080 0 12130 BK 5 PET CZ CAP 0.100000 12.0110 0 12131 BK 5 PET C2 CL 0.630000 12.0110 0 12132 BK 5 PET O21 OBL -0.520000 15.9990 0 12133 BK 5 PET O22 OSL -0.340000 15.9990 0 12134 BK 5 PET C4 CTL2 -0.050000 12.0110 0 12135 BK 5 PET H41 HAL2 0.090000 1.0080 0 12136 BK 5 PET H42 HAL2 0.090000 1.0080 0 12137 BK 6 PET CD1 CAP -0.115000 12.0110 0 12138 BK 6 PET HD1 HP 0.115000 1.0080 0 12139 BK 6 PET CE1 CAP -0.115000 12.0110 0 12140 BK 6 PET HE1 HP 0.115000 1.0080 0 12141 BK 6 PET CD2 CAP -0.115000 12.0110 0 12142 BK 6 PET HD2 HP 0.115000 1.0080 0 12143 BK 6 PET CE2 CAP -0.115000 12.0110 0 12144 BK 6 PET HE2 HP 0.115000 1.0080 0 12145 BK 6 PET CG CAP 0.100000 12.0110 0 12146 BK 6 PET C1 CL 0.630000 12.0110 0 12147 BK 6 PET O11 OBL -0.520000 15.9990 0 12148 BK 6 PET O12 OSL -0.340000 15.9990 0 12149 BK 6 PET C3 CTL2 -0.050000 12.0110 0 12150 BK 6 PET H31 HAL2 0.090000 1.0080 0 12151 BK 6 PET H32 HAL2 0.090000 1.0080 0 12152 BK 6 PET CZ CAP 0.100000 12.0110 0 12153 BK 6 PET C2 CL 0.630000 12.0110 0 12154 BK 6 PET O21 OBL -0.520000 15.9990 0 12155 BK 6 PET O22 OSL -0.340000 15.9990 0 12156 BK 6 PET C4 CTL2 -0.050000 12.0110 0 12157 BK 6 PET H41 HAL2 0.090000 1.0080 0 12158 BK 6 PET H42 HAL2 0.090000 1.0080 0 12159 BK 7 PET CD1 CAP -0.115000 12.0110 0 12160 BK 7 PET HD1 HP 0.115000 1.0080 0 12161 BK 7 PET CE1 CAP -0.115000 12.0110 0 12162 BK 7 PET HE1 HP 0.115000 1.0080 0 12163 BK 7 PET CD2 CAP -0.115000 12.0110 0 12164 BK 7 PET HD2 HP 0.115000 1.0080 0 12165 BK 7 PET CE2 CAP -0.115000 12.0110 0 12166 BK 7 PET HE2 HP 0.115000 1.0080 0 12167 BK 7 PET CG CAP 0.100000 12.0110 0 12168 BK 7 PET C1 CL 0.630000 12.0110 0 12169 BK 7 PET O11 OBL -0.520000 15.9990 0 12170 BK 7 PET O12 OSL -0.340000 15.9990 0 12171 BK 7 PET C3 CTL2 -0.050000 12.0110 0 12172 BK 7 PET H31 HAL2 0.090000 1.0080 0 12173 BK 7 PET H32 HAL2 0.090000 1.0080 0 12174 BK 7 PET CZ CAP 0.100000 12.0110 0 12175 BK 7 PET C2 CL 0.630000 12.0110 0 12176 BK 7 PET O21 OBL -0.520000 15.9990 0 12177 BK 7 PET O22 OSL -0.340000 15.9990 0 12178 BK 7 PET C4 CTL2 -0.050000 12.0110 0 12179 BK 7 PET H41 HAL2 0.090000 1.0080 0 12180 BK 7 PET H42 HAL2 0.090000 1.0080 0 12181 BK 8 PET CD1 CAP -0.115000 12.0110 0 12182 BK 8 PET HD1 HP 0.115000 1.0080 0 12183 BK 8 PET CE1 CAP -0.115000 12.0110 0 12184 BK 8 PET HE1 HP 0.115000 1.0080 0 12185 BK 8 PET CD2 CAP -0.115000 12.0110 0 12186 BK 8 PET HD2 HP 0.115000 1.0080 0 12187 BK 8 PET CE2 CAP -0.115000 12.0110 0 12188 BK 8 PET HE2 HP 0.115000 1.0080 0 12189 BK 8 PET CG CAP 0.100000 12.0110 0 12190 BK 8 PET C1 CL 0.630000 12.0110 0 12191 BK 8 PET O11 OBL -0.520000 15.9990 0 12192 BK 8 PET O12 OSL -0.340000 15.9990 0 12193 BK 8 PET C3 CTL2 -0.050000 12.0110 0 12194 BK 8 PET H31 HAL2 0.090000 1.0080 0 12195 BK 8 PET H32 HAL2 0.090000 1.0080 0 12196 BK 8 PET CZ CAP 0.100000 12.0110 0 12197 BK 8 PET C2 CL 0.630000 12.0110 0 12198 BK 8 PET O21 OBL -0.520000 15.9990 0 12199 BK 8 PET O22 OSL -0.340000 15.9990 0 12200 BK 8 PET C4 CTL2 -0.050000 12.0110 0 12201 BK 8 PET H41 HAL2 0.090000 1.0080 0 12202 BK 8 PET H42 HAL2 0.090000 1.0080 0 12203 BK 9 PET C1 CD 0.750000 12.0110 0 12204 BK 9 PET O11 OB -0.550000 15.9990 0 12205 BK 9 PET O12 OH1 -0.610000 15.9990 0 12206 BK 9 PET CG CAP -0.030000 12.0110 0 12207 BK 9 PET H12 H 0.440000 1.0080 0 12208 BK 9 PET CD1 CAP -0.115000 12.0110 0 12209 BK 9 PET HD1 HP 0.115000 1.0080 0 12210 BK 9 PET CE1 CAP -0.115000 12.0110 0 12211 BK 9 PET HE1 HP 0.115000 1.0080 0 12212 BK 9 PET CD2 CAP -0.115000 12.0110 0 12213 BK 9 PET HD2 HP 0.115000 1.0080 0 12214 BK 9 PET CE2 CAP -0.115000 12.0110 0 12215 BK 9 PET HE2 HP 0.115000 1.0080 0 12216 BK 9 PET CZ CAP 0.100000 12.0110 0 12217 BK 9 PET C2 CL 0.630000 12.0110 0 12218 BK 9 PET O21 OBL -0.520000 15.9990 0 12219 BK 9 PET O22 OSL -0.340000 15.9990 0 12220 BK 9 PET C4 CTL2 -0.050000 12.0110 0 12221 BK 9 PET H41 HAL2 0.090000 1.0080 0 12222 BK 9 PET H42 HAL2 0.090000 1.0080 0 12223 BL 1 PET C2 CD 0.750000 12.0110 0 12224 BL 1 PET O21 OB -0.550000 15.9990 0 12225 BL 1 PET O22 OH1 -0.610000 15.9990 0 12226 BL 1 PET CZ CAP -0.030000 12.0110 0 12227 BL 1 PET H22 H 0.440000 1.0080 0 12228 BL 1 PET CD1 CAP -0.115000 12.0110 0 12229 BL 1 PET HD1 HP 0.115000 1.0080 0 12230 BL 1 PET CE1 CAP -0.115000 12.0110 0 12231 BL 1 PET HE1 HP 0.115000 1.0080 0 12232 BL 1 PET CD2 CAP -0.115000 12.0110 0 12233 BL 1 PET HD2 HP 0.115000 1.0080 0 12234 BL 1 PET CE2 CAP -0.115000 12.0110 0 12235 BL 1 PET HE2 HP 0.115000 1.0080 0 12236 BL 1 PET CG CAP 0.100000 12.0110 0 12237 BL 1 PET C1 CL 0.630000 12.0110 0 12238 BL 1 PET O11 OBL -0.520000 15.9990 0 12239 BL 1 PET O12 OSL -0.340000 15.9990 0 12240 BL 1 PET C3 CTL2 -0.050000 12.0110 0 12241 BL 1 PET H31 HAL2 0.090000 1.0080 0 12242 BL 1 PET H32 HAL2 0.090000 1.0080 0 12243 BL 2 PET CD1 CAP -0.115000 12.0110 0 12244 BL 2 PET HD1 HP 0.115000 1.0080 0 12245 BL 2 PET CE1 CAP -0.115000 12.0110 0 12246 BL 2 PET HE1 HP 0.115000 1.0080 0 12247 BL 2 PET CD2 CAP -0.115000 12.0110 0 12248 BL 2 PET HD2 HP 0.115000 1.0080 0 12249 BL 2 PET CE2 CAP -0.115000 12.0110 0 12250 BL 2 PET HE2 HP 0.115000 1.0080 0 12251 BL 2 PET CG CAP 0.100000 12.0110 0 12252 BL 2 PET C1 CL 0.630000 12.0110 0 12253 BL 2 PET O11 OBL -0.520000 15.9990 0 12254 BL 2 PET O12 OSL -0.340000 15.9990 0 12255 BL 2 PET C3 CTL2 -0.050000 12.0110 0 12256 BL 2 PET H31 HAL2 0.090000 1.0080 0 12257 BL 2 PET H32 HAL2 0.090000 1.0080 0 12258 BL 2 PET CZ CAP 0.100000 12.0110 0 12259 BL 2 PET C2 CL 0.630000 12.0110 0 12260 BL 2 PET O21 OBL -0.520000 15.9990 0 12261 BL 2 PET O22 OSL -0.340000 15.9990 0 12262 BL 2 PET C4 CTL2 -0.050000 12.0110 0 12263 BL 2 PET H41 HAL2 0.090000 1.0080 0 12264 BL 2 PET H42 HAL2 0.090000 1.0080 0 12265 BL 3 PET CD1 CAP -0.115000 12.0110 0 12266 BL 3 PET HD1 HP 0.115000 1.0080 0 12267 BL 3 PET CE1 CAP -0.115000 12.0110 0 12268 BL 3 PET HE1 HP 0.115000 1.0080 0 12269 BL 3 PET CD2 CAP -0.115000 12.0110 0 12270 BL 3 PET HD2 HP 0.115000 1.0080 0 12271 BL 3 PET CE2 CAP -0.115000 12.0110 0 12272 BL 3 PET HE2 HP 0.115000 1.0080 0 12273 BL 3 PET CG CAP 0.100000 12.0110 0 12274 BL 3 PET C1 CL 0.630000 12.0110 0 12275 BL 3 PET O11 OBL -0.520000 15.9990 0 12276 BL 3 PET O12 OSL -0.340000 15.9990 0 12277 BL 3 PET C3 CTL2 -0.050000 12.0110 0 12278 BL 3 PET H31 HAL2 0.090000 1.0080 0 12279 BL 3 PET H32 HAL2 0.090000 1.0080 0 12280 BL 3 PET CZ CAP 0.100000 12.0110 0 12281 BL 3 PET C2 CL 0.630000 12.0110 0 12282 BL 3 PET O21 OBL -0.520000 15.9990 0 12283 BL 3 PET O22 OSL -0.340000 15.9990 0 12284 BL 3 PET C4 CTL2 -0.050000 12.0110 0 12285 BL 3 PET H41 HAL2 0.090000 1.0080 0 12286 BL 3 PET H42 HAL2 0.090000 1.0080 0 12287 BL 4 PET CD1 CAP -0.115000 12.0110 0 12288 BL 4 PET HD1 HP 0.115000 1.0080 0 12289 BL 4 PET CE1 CAP -0.115000 12.0110 0 12290 BL 4 PET HE1 HP 0.115000 1.0080 0 12291 BL 4 PET CD2 CAP -0.115000 12.0110 0 12292 BL 4 PET HD2 HP 0.115000 1.0080 0 12293 BL 4 PET CE2 CAP -0.115000 12.0110 0 12294 BL 4 PET HE2 HP 0.115000 1.0080 0 12295 BL 4 PET CG CAP 0.100000 12.0110 0 12296 BL 4 PET C1 CL 0.630000 12.0110 0 12297 BL 4 PET O11 OBL -0.520000 15.9990 0 12298 BL 4 PET O12 OSL -0.340000 15.9990 0 12299 BL 4 PET C3 CTL2 -0.050000 12.0110 0 12300 BL 4 PET H31 HAL2 0.090000 1.0080 0 12301 BL 4 PET H32 HAL2 0.090000 1.0080 0 12302 BL 4 PET CZ CAP 0.100000 12.0110 0 12303 BL 4 PET C2 CL 0.630000 12.0110 0 12304 BL 4 PET O21 OBL -0.520000 15.9990 0 12305 BL 4 PET O22 OSL -0.340000 15.9990 0 12306 BL 4 PET C4 CTL2 -0.050000 12.0110 0 12307 BL 4 PET H41 HAL2 0.090000 1.0080 0 12308 BL 4 PET H42 HAL2 0.090000 1.0080 0 12309 BL 5 PET CD1 CAP -0.115000 12.0110 0 12310 BL 5 PET HD1 HP 0.115000 1.0080 0 12311 BL 5 PET CE1 CAP -0.115000 12.0110 0 12312 BL 5 PET HE1 HP 0.115000 1.0080 0 12313 BL 5 PET CD2 CAP -0.115000 12.0110 0 12314 BL 5 PET HD2 HP 0.115000 1.0080 0 12315 BL 5 PET CE2 CAP -0.115000 12.0110 0 12316 BL 5 PET HE2 HP 0.115000 1.0080 0 12317 BL 5 PET CG CAP 0.100000 12.0110 0 12318 BL 5 PET C1 CL 0.630000 12.0110 0 12319 BL 5 PET O11 OBL -0.520000 15.9990 0 12320 BL 5 PET O12 OSL -0.340000 15.9990 0 12321 BL 5 PET C3 CTL2 -0.050000 12.0110 0 12322 BL 5 PET H31 HAL2 0.090000 1.0080 0 12323 BL 5 PET H32 HAL2 0.090000 1.0080 0 12324 BL 5 PET CZ CAP 0.100000 12.0110 0 12325 BL 5 PET C2 CL 0.630000 12.0110 0 12326 BL 5 PET O21 OBL -0.520000 15.9990 0 12327 BL 5 PET O22 OSL -0.340000 15.9990 0 12328 BL 5 PET C4 CTL2 -0.050000 12.0110 0 12329 BL 5 PET H41 HAL2 0.090000 1.0080 0 12330 BL 5 PET H42 HAL2 0.090000 1.0080 0 12331 BL 6 PET CD1 CAP -0.115000 12.0110 0 12332 BL 6 PET HD1 HP 0.115000 1.0080 0 12333 BL 6 PET CE1 CAP -0.115000 12.0110 0 12334 BL 6 PET HE1 HP 0.115000 1.0080 0 12335 BL 6 PET CD2 CAP -0.115000 12.0110 0 12336 BL 6 PET HD2 HP 0.115000 1.0080 0 12337 BL 6 PET CE2 CAP -0.115000 12.0110 0 12338 BL 6 PET HE2 HP 0.115000 1.0080 0 12339 BL 6 PET CG CAP 0.100000 12.0110 0 12340 BL 6 PET C1 CL 0.630000 12.0110 0 12341 BL 6 PET O11 OBL -0.520000 15.9990 0 12342 BL 6 PET O12 OSL -0.340000 15.9990 0 12343 BL 6 PET C3 CTL2 -0.050000 12.0110 0 12344 BL 6 PET H31 HAL2 0.090000 1.0080 0 12345 BL 6 PET H32 HAL2 0.090000 1.0080 0 12346 BL 6 PET CZ CAP 0.100000 12.0110 0 12347 BL 6 PET C2 CL 0.630000 12.0110 0 12348 BL 6 PET O21 OBL -0.520000 15.9990 0 12349 BL 6 PET O22 OSL -0.340000 15.9990 0 12350 BL 6 PET C4 CTL2 -0.050000 12.0110 0 12351 BL 6 PET H41 HAL2 0.090000 1.0080 0 12352 BL 6 PET H42 HAL2 0.090000 1.0080 0 12353 BL 7 PET CD1 CAP -0.115000 12.0110 0 12354 BL 7 PET HD1 HP 0.115000 1.0080 0 12355 BL 7 PET CE1 CAP -0.115000 12.0110 0 12356 BL 7 PET HE1 HP 0.115000 1.0080 0 12357 BL 7 PET CD2 CAP -0.115000 12.0110 0 12358 BL 7 PET HD2 HP 0.115000 1.0080 0 12359 BL 7 PET CE2 CAP -0.115000 12.0110 0 12360 BL 7 PET HE2 HP 0.115000 1.0080 0 12361 BL 7 PET CG CAP 0.100000 12.0110 0 12362 BL 7 PET C1 CL 0.630000 12.0110 0 12363 BL 7 PET O11 OBL -0.520000 15.9990 0 12364 BL 7 PET O12 OSL -0.340000 15.9990 0 12365 BL 7 PET C3 CTL2 -0.050000 12.0110 0 12366 BL 7 PET H31 HAL2 0.090000 1.0080 0 12367 BL 7 PET H32 HAL2 0.090000 1.0080 0 12368 BL 7 PET CZ CAP 0.100000 12.0110 0 12369 BL 7 PET C2 CL 0.630000 12.0110 0 12370 BL 7 PET O21 OBL -0.520000 15.9990 0 12371 BL 7 PET O22 OSL -0.340000 15.9990 0 12372 BL 7 PET C4 CTL2 -0.050000 12.0110 0 12373 BL 7 PET H41 HAL2 0.090000 1.0080 0 12374 BL 7 PET H42 HAL2 0.090000 1.0080 0 12375 BL 8 PET CD1 CAP -0.115000 12.0110 0 12376 BL 8 PET HD1 HP 0.115000 1.0080 0 12377 BL 8 PET CE1 CAP -0.115000 12.0110 0 12378 BL 8 PET HE1 HP 0.115000 1.0080 0 12379 BL 8 PET CD2 CAP -0.115000 12.0110 0 12380 BL 8 PET HD2 HP 0.115000 1.0080 0 12381 BL 8 PET CE2 CAP -0.115000 12.0110 0 12382 BL 8 PET HE2 HP 0.115000 1.0080 0 12383 BL 8 PET CG CAP 0.100000 12.0110 0 12384 BL 8 PET C1 CL 0.630000 12.0110 0 12385 BL 8 PET O11 OBL -0.520000 15.9990 0 12386 BL 8 PET O12 OSL -0.340000 15.9990 0 12387 BL 8 PET C3 CTL2 -0.050000 12.0110 0 12388 BL 8 PET H31 HAL2 0.090000 1.0080 0 12389 BL 8 PET H32 HAL2 0.090000 1.0080 0 12390 BL 8 PET CZ CAP 0.100000 12.0110 0 12391 BL 8 PET C2 CL 0.630000 12.0110 0 12392 BL 8 PET O21 OBL -0.520000 15.9990 0 12393 BL 8 PET O22 OSL -0.340000 15.9990 0 12394 BL 8 PET C4 CTL2 -0.050000 12.0110 0 12395 BL 8 PET H41 HAL2 0.090000 1.0080 0 12396 BL 8 PET H42 HAL2 0.090000 1.0080 0 12397 BL 9 PET C1 CD 0.750000 12.0110 0 12398 BL 9 PET O11 OB -0.550000 15.9990 0 12399 BL 9 PET O12 OH1 -0.610000 15.9990 0 12400 BL 9 PET CG CAP -0.030000 12.0110 0 12401 BL 9 PET H12 H 0.440000 1.0080 0 12402 BL 9 PET CD1 CAP -0.115000 12.0110 0 12403 BL 9 PET HD1 HP 0.115000 1.0080 0 12404 BL 9 PET CE1 CAP -0.115000 12.0110 0 12405 BL 9 PET HE1 HP 0.115000 1.0080 0 12406 BL 9 PET CD2 CAP -0.115000 12.0110 0 12407 BL 9 PET HD2 HP 0.115000 1.0080 0 12408 BL 9 PET CE2 CAP -0.115000 12.0110 0 12409 BL 9 PET HE2 HP 0.115000 1.0080 0 12410 BL 9 PET CZ CAP 0.100000 12.0110 0 12411 BL 9 PET C2 CL 0.630000 12.0110 0 12412 BL 9 PET O21 OBL -0.520000 15.9990 0 12413 BL 9 PET O22 OSL -0.340000 15.9990 0 12414 BL 9 PET C4 CTL2 -0.050000 12.0110 0 12415 BL 9 PET H41 HAL2 0.090000 1.0080 0 12416 BL 9 PET H42 HAL2 0.090000 1.0080 0 12417 BM 1 PET C2 CD 0.750000 12.0110 0 12418 BM 1 PET O21 OB -0.550000 15.9990 0 12419 BM 1 PET O22 OH1 -0.610000 15.9990 0 12420 BM 1 PET CZ CAP -0.030000 12.0110 0 12421 BM 1 PET H22 H 0.440000 1.0080 0 12422 BM 1 PET CD1 CAP -0.115000 12.0110 0 12423 BM 1 PET HD1 HP 0.115000 1.0080 0 12424 BM 1 PET CE1 CAP -0.115000 12.0110 0 12425 BM 1 PET HE1 HP 0.115000 1.0080 0 12426 BM 1 PET CD2 CAP -0.115000 12.0110 0 12427 BM 1 PET HD2 HP 0.115000 1.0080 0 12428 BM 1 PET CE2 CAP -0.115000 12.0110 0 12429 BM 1 PET HE2 HP 0.115000 1.0080 0 12430 BM 1 PET CG CAP 0.100000 12.0110 0 12431 BM 1 PET C1 CL 0.630000 12.0110 0 12432 BM 1 PET O11 OBL -0.520000 15.9990 0 12433 BM 1 PET O12 OSL -0.340000 15.9990 0 12434 BM 1 PET C3 CTL2 -0.050000 12.0110 0 12435 BM 1 PET H31 HAL2 0.090000 1.0080 0 12436 BM 1 PET H32 HAL2 0.090000 1.0080 0 12437 BM 2 PET CD1 CAP -0.115000 12.0110 0 12438 BM 2 PET HD1 HP 0.115000 1.0080 0 12439 BM 2 PET CE1 CAP -0.115000 12.0110 0 12440 BM 2 PET HE1 HP 0.115000 1.0080 0 12441 BM 2 PET CD2 CAP -0.115000 12.0110 0 12442 BM 2 PET HD2 HP 0.115000 1.0080 0 12443 BM 2 PET CE2 CAP -0.115000 12.0110 0 12444 BM 2 PET HE2 HP 0.115000 1.0080 0 12445 BM 2 PET CG CAP 0.100000 12.0110 0 12446 BM 2 PET C1 CL 0.630000 12.0110 0 12447 BM 2 PET O11 OBL -0.520000 15.9990 0 12448 BM 2 PET O12 OSL -0.340000 15.9990 0 12449 BM 2 PET C3 CTL2 -0.050000 12.0110 0 12450 BM 2 PET H31 HAL2 0.090000 1.0080 0 12451 BM 2 PET H32 HAL2 0.090000 1.0080 0 12452 BM 2 PET CZ CAP 0.100000 12.0110 0 12453 BM 2 PET C2 CL 0.630000 12.0110 0 12454 BM 2 PET O21 OBL -0.520000 15.9990 0 12455 BM 2 PET O22 OSL -0.340000 15.9990 0 12456 BM 2 PET C4 CTL2 -0.050000 12.0110 0 12457 BM 2 PET H41 HAL2 0.090000 1.0080 0 12458 BM 2 PET H42 HAL2 0.090000 1.0080 0 12459 BM 3 PET CD1 CAP -0.115000 12.0110 0 12460 BM 3 PET HD1 HP 0.115000 1.0080 0 12461 BM 3 PET CE1 CAP -0.115000 12.0110 0 12462 BM 3 PET HE1 HP 0.115000 1.0080 0 12463 BM 3 PET CD2 CAP -0.115000 12.0110 0 12464 BM 3 PET HD2 HP 0.115000 1.0080 0 12465 BM 3 PET CE2 CAP -0.115000 12.0110 0 12466 BM 3 PET HE2 HP 0.115000 1.0080 0 12467 BM 3 PET CG CAP 0.100000 12.0110 0 12468 BM 3 PET C1 CL 0.630000 12.0110 0 12469 BM 3 PET O11 OBL -0.520000 15.9990 0 12470 BM 3 PET O12 OSL -0.340000 15.9990 0 12471 BM 3 PET C3 CTL2 -0.050000 12.0110 0 12472 BM 3 PET H31 HAL2 0.090000 1.0080 0 12473 BM 3 PET H32 HAL2 0.090000 1.0080 0 12474 BM 3 PET CZ CAP 0.100000 12.0110 0 12475 BM 3 PET C2 CL 0.630000 12.0110 0 12476 BM 3 PET O21 OBL -0.520000 15.9990 0 12477 BM 3 PET O22 OSL -0.340000 15.9990 0 12478 BM 3 PET C4 CTL2 -0.050000 12.0110 0 12479 BM 3 PET H41 HAL2 0.090000 1.0080 0 12480 BM 3 PET H42 HAL2 0.090000 1.0080 0 12481 BM 4 PET CD1 CAP -0.115000 12.0110 0 12482 BM 4 PET HD1 HP 0.115000 1.0080 0 12483 BM 4 PET CE1 CAP -0.115000 12.0110 0 12484 BM 4 PET HE1 HP 0.115000 1.0080 0 12485 BM 4 PET CD2 CAP -0.115000 12.0110 0 12486 BM 4 PET HD2 HP 0.115000 1.0080 0 12487 BM 4 PET CE2 CAP -0.115000 12.0110 0 12488 BM 4 PET HE2 HP 0.115000 1.0080 0 12489 BM 4 PET CG CAP 0.100000 12.0110 0 12490 BM 4 PET C1 CL 0.630000 12.0110 0 12491 BM 4 PET O11 OBL -0.520000 15.9990 0 12492 BM 4 PET O12 OSL -0.340000 15.9990 0 12493 BM 4 PET C3 CTL2 -0.050000 12.0110 0 12494 BM 4 PET H31 HAL2 0.090000 1.0080 0 12495 BM 4 PET H32 HAL2 0.090000 1.0080 0 12496 BM 4 PET CZ CAP 0.100000 12.0110 0 12497 BM 4 PET C2 CL 0.630000 12.0110 0 12498 BM 4 PET O21 OBL -0.520000 15.9990 0 12499 BM 4 PET O22 OSL -0.340000 15.9990 0 12500 BM 4 PET C4 CTL2 -0.050000 12.0110 0 12501 BM 4 PET H41 HAL2 0.090000 1.0080 0 12502 BM 4 PET H42 HAL2 0.090000 1.0080 0 12503 BM 5 PET CD1 CAP -0.115000 12.0110 0 12504 BM 5 PET HD1 HP 0.115000 1.0080 0 12505 BM 5 PET CE1 CAP -0.115000 12.0110 0 12506 BM 5 PET HE1 HP 0.115000 1.0080 0 12507 BM 5 PET CD2 CAP -0.115000 12.0110 0 12508 BM 5 PET HD2 HP 0.115000 1.0080 0 12509 BM 5 PET CE2 CAP -0.115000 12.0110 0 12510 BM 5 PET HE2 HP 0.115000 1.0080 0 12511 BM 5 PET CG CAP 0.100000 12.0110 0 12512 BM 5 PET C1 CL 0.630000 12.0110 0 12513 BM 5 PET O11 OBL -0.520000 15.9990 0 12514 BM 5 PET O12 OSL -0.340000 15.9990 0 12515 BM 5 PET C3 CTL2 -0.050000 12.0110 0 12516 BM 5 PET H31 HAL2 0.090000 1.0080 0 12517 BM 5 PET H32 HAL2 0.090000 1.0080 0 12518 BM 5 PET CZ CAP 0.100000 12.0110 0 12519 BM 5 PET C2 CL 0.630000 12.0110 0 12520 BM 5 PET O21 OBL -0.520000 15.9990 0 12521 BM 5 PET O22 OSL -0.340000 15.9990 0 12522 BM 5 PET C4 CTL2 -0.050000 12.0110 0 12523 BM 5 PET H41 HAL2 0.090000 1.0080 0 12524 BM 5 PET H42 HAL2 0.090000 1.0080 0 12525 BM 6 PET CD1 CAP -0.115000 12.0110 0 12526 BM 6 PET HD1 HP 0.115000 1.0080 0 12527 BM 6 PET CE1 CAP -0.115000 12.0110 0 12528 BM 6 PET HE1 HP 0.115000 1.0080 0 12529 BM 6 PET CD2 CAP -0.115000 12.0110 0 12530 BM 6 PET HD2 HP 0.115000 1.0080 0 12531 BM 6 PET CE2 CAP -0.115000 12.0110 0 12532 BM 6 PET HE2 HP 0.115000 1.0080 0 12533 BM 6 PET CG CAP 0.100000 12.0110 0 12534 BM 6 PET C1 CL 0.630000 12.0110 0 12535 BM 6 PET O11 OBL -0.520000 15.9990 0 12536 BM 6 PET O12 OSL -0.340000 15.9990 0 12537 BM 6 PET C3 CTL2 -0.050000 12.0110 0 12538 BM 6 PET H31 HAL2 0.090000 1.0080 0 12539 BM 6 PET H32 HAL2 0.090000 1.0080 0 12540 BM 6 PET CZ CAP 0.100000 12.0110 0 12541 BM 6 PET C2 CL 0.630000 12.0110 0 12542 BM 6 PET O21 OBL -0.520000 15.9990 0 12543 BM 6 PET O22 OSL -0.340000 15.9990 0 12544 BM 6 PET C4 CTL2 -0.050000 12.0110 0 12545 BM 6 PET H41 HAL2 0.090000 1.0080 0 12546 BM 6 PET H42 HAL2 0.090000 1.0080 0 12547 BM 7 PET CD1 CAP -0.115000 12.0110 0 12548 BM 7 PET HD1 HP 0.115000 1.0080 0 12549 BM 7 PET CE1 CAP -0.115000 12.0110 0 12550 BM 7 PET HE1 HP 0.115000 1.0080 0 12551 BM 7 PET CD2 CAP -0.115000 12.0110 0 12552 BM 7 PET HD2 HP 0.115000 1.0080 0 12553 BM 7 PET CE2 CAP -0.115000 12.0110 0 12554 BM 7 PET HE2 HP 0.115000 1.0080 0 12555 BM 7 PET CG CAP 0.100000 12.0110 0 12556 BM 7 PET C1 CL 0.630000 12.0110 0 12557 BM 7 PET O11 OBL -0.520000 15.9990 0 12558 BM 7 PET O12 OSL -0.340000 15.9990 0 12559 BM 7 PET C3 CTL2 -0.050000 12.0110 0 12560 BM 7 PET H31 HAL2 0.090000 1.0080 0 12561 BM 7 PET H32 HAL2 0.090000 1.0080 0 12562 BM 7 PET CZ CAP 0.100000 12.0110 0 12563 BM 7 PET C2 CL 0.630000 12.0110 0 12564 BM 7 PET O21 OBL -0.520000 15.9990 0 12565 BM 7 PET O22 OSL -0.340000 15.9990 0 12566 BM 7 PET C4 CTL2 -0.050000 12.0110 0 12567 BM 7 PET H41 HAL2 0.090000 1.0080 0 12568 BM 7 PET H42 HAL2 0.090000 1.0080 0 12569 BM 8 PET CD1 CAP -0.115000 12.0110 0 12570 BM 8 PET HD1 HP 0.115000 1.0080 0 12571 BM 8 PET CE1 CAP -0.115000 12.0110 0 12572 BM 8 PET HE1 HP 0.115000 1.0080 0 12573 BM 8 PET CD2 CAP -0.115000 12.0110 0 12574 BM 8 PET HD2 HP 0.115000 1.0080 0 12575 BM 8 PET CE2 CAP -0.115000 12.0110 0 12576 BM 8 PET HE2 HP 0.115000 1.0080 0 12577 BM 8 PET CG CAP 0.100000 12.0110 0 12578 BM 8 PET C1 CL 0.630000 12.0110 0 12579 BM 8 PET O11 OBL -0.520000 15.9990 0 12580 BM 8 PET O12 OSL -0.340000 15.9990 0 12581 BM 8 PET C3 CTL2 -0.050000 12.0110 0 12582 BM 8 PET H31 HAL2 0.090000 1.0080 0 12583 BM 8 PET H32 HAL2 0.090000 1.0080 0 12584 BM 8 PET CZ CAP 0.100000 12.0110 0 12585 BM 8 PET C2 CL 0.630000 12.0110 0 12586 BM 8 PET O21 OBL -0.520000 15.9990 0 12587 BM 8 PET O22 OSL -0.340000 15.9990 0 12588 BM 8 PET C4 CTL2 -0.050000 12.0110 0 12589 BM 8 PET H41 HAL2 0.090000 1.0080 0 12590 BM 8 PET H42 HAL2 0.090000 1.0080 0 12591 BM 9 PET C1 CD 0.750000 12.0110 0 12592 BM 9 PET O11 OB -0.550000 15.9990 0 12593 BM 9 PET O12 OH1 -0.610000 15.9990 0 12594 BM 9 PET CG CAP -0.030000 12.0110 0 12595 BM 9 PET H12 H 0.440000 1.0080 0 12596 BM 9 PET CD1 CAP -0.115000 12.0110 0 12597 BM 9 PET HD1 HP 0.115000 1.0080 0 12598 BM 9 PET CE1 CAP -0.115000 12.0110 0 12599 BM 9 PET HE1 HP 0.115000 1.0080 0 12600 BM 9 PET CD2 CAP -0.115000 12.0110 0 12601 BM 9 PET HD2 HP 0.115000 1.0080 0 12602 BM 9 PET CE2 CAP -0.115000 12.0110 0 12603 BM 9 PET HE2 HP 0.115000 1.0080 0 12604 BM 9 PET CZ CAP 0.100000 12.0110 0 12605 BM 9 PET C2 CL 0.630000 12.0110 0 12606 BM 9 PET O21 OBL -0.520000 15.9990 0 12607 BM 9 PET O22 OSL -0.340000 15.9990 0 12608 BM 9 PET C4 CTL2 -0.050000 12.0110 0 12609 BM 9 PET H41 HAL2 0.090000 1.0080 0 12610 BM 9 PET H42 HAL2 0.090000 1.0080 0 12611 BN 1 PET C2 CD 0.750000 12.0110 0 12612 BN 1 PET O21 OB -0.550000 15.9990 0 12613 BN 1 PET O22 OH1 -0.610000 15.9990 0 12614 BN 1 PET CZ CAP -0.030000 12.0110 0 12615 BN 1 PET H22 H 0.440000 1.0080 0 12616 BN 1 PET CD1 CAP -0.115000 12.0110 0 12617 BN 1 PET HD1 HP 0.115000 1.0080 0 12618 BN 1 PET CE1 CAP -0.115000 12.0110 0 12619 BN 1 PET HE1 HP 0.115000 1.0080 0 12620 BN 1 PET CD2 CAP -0.115000 12.0110 0 12621 BN 1 PET HD2 HP 0.115000 1.0080 0 12622 BN 1 PET CE2 CAP -0.115000 12.0110 0 12623 BN 1 PET HE2 HP 0.115000 1.0080 0 12624 BN 1 PET CG CAP 0.100000 12.0110 0 12625 BN 1 PET C1 CL 0.630000 12.0110 0 12626 BN 1 PET O11 OBL -0.520000 15.9990 0 12627 BN 1 PET O12 OSL -0.340000 15.9990 0 12628 BN 1 PET C3 CTL2 -0.050000 12.0110 0 12629 BN 1 PET H31 HAL2 0.090000 1.0080 0 12630 BN 1 PET H32 HAL2 0.090000 1.0080 0 12631 BN 2 PET CD1 CAP -0.115000 12.0110 0 12632 BN 2 PET HD1 HP 0.115000 1.0080 0 12633 BN 2 PET CE1 CAP -0.115000 12.0110 0 12634 BN 2 PET HE1 HP 0.115000 1.0080 0 12635 BN 2 PET CD2 CAP -0.115000 12.0110 0 12636 BN 2 PET HD2 HP 0.115000 1.0080 0 12637 BN 2 PET CE2 CAP -0.115000 12.0110 0 12638 BN 2 PET HE2 HP 0.115000 1.0080 0 12639 BN 2 PET CG CAP 0.100000 12.0110 0 12640 BN 2 PET C1 CL 0.630000 12.0110 0 12641 BN 2 PET O11 OBL -0.520000 15.9990 0 12642 BN 2 PET O12 OSL -0.340000 15.9990 0 12643 BN 2 PET C3 CTL2 -0.050000 12.0110 0 12644 BN 2 PET H31 HAL2 0.090000 1.0080 0 12645 BN 2 PET H32 HAL2 0.090000 1.0080 0 12646 BN 2 PET CZ CAP 0.100000 12.0110 0 12647 BN 2 PET C2 CL 0.630000 12.0110 0 12648 BN 2 PET O21 OBL -0.520000 15.9990 0 12649 BN 2 PET O22 OSL -0.340000 15.9990 0 12650 BN 2 PET C4 CTL2 -0.050000 12.0110 0 12651 BN 2 PET H41 HAL2 0.090000 1.0080 0 12652 BN 2 PET H42 HAL2 0.090000 1.0080 0 12653 BN 3 PET CD1 CAP -0.115000 12.0110 0 12654 BN 3 PET HD1 HP 0.115000 1.0080 0 12655 BN 3 PET CE1 CAP -0.115000 12.0110 0 12656 BN 3 PET HE1 HP 0.115000 1.0080 0 12657 BN 3 PET CD2 CAP -0.115000 12.0110 0 12658 BN 3 PET HD2 HP 0.115000 1.0080 0 12659 BN 3 PET CE2 CAP -0.115000 12.0110 0 12660 BN 3 PET HE2 HP 0.115000 1.0080 0 12661 BN 3 PET CG CAP 0.100000 12.0110 0 12662 BN 3 PET C1 CL 0.630000 12.0110 0 12663 BN 3 PET O11 OBL -0.520000 15.9990 0 12664 BN 3 PET O12 OSL -0.340000 15.9990 0 12665 BN 3 PET C3 CTL2 -0.050000 12.0110 0 12666 BN 3 PET H31 HAL2 0.090000 1.0080 0 12667 BN 3 PET H32 HAL2 0.090000 1.0080 0 12668 BN 3 PET CZ CAP 0.100000 12.0110 0 12669 BN 3 PET C2 CL 0.630000 12.0110 0 12670 BN 3 PET O21 OBL -0.520000 15.9990 0 12671 BN 3 PET O22 OSL -0.340000 15.9990 0 12672 BN 3 PET C4 CTL2 -0.050000 12.0110 0 12673 BN 3 PET H41 HAL2 0.090000 1.0080 0 12674 BN 3 PET H42 HAL2 0.090000 1.0080 0 12675 BN 4 PET CD1 CAP -0.115000 12.0110 0 12676 BN 4 PET HD1 HP 0.115000 1.0080 0 12677 BN 4 PET CE1 CAP -0.115000 12.0110 0 12678 BN 4 PET HE1 HP 0.115000 1.0080 0 12679 BN 4 PET CD2 CAP -0.115000 12.0110 0 12680 BN 4 PET HD2 HP 0.115000 1.0080 0 12681 BN 4 PET CE2 CAP -0.115000 12.0110 0 12682 BN 4 PET HE2 HP 0.115000 1.0080 0 12683 BN 4 PET CG CAP 0.100000 12.0110 0 12684 BN 4 PET C1 CL 0.630000 12.0110 0 12685 BN 4 PET O11 OBL -0.520000 15.9990 0 12686 BN 4 PET O12 OSL -0.340000 15.9990 0 12687 BN 4 PET C3 CTL2 -0.050000 12.0110 0 12688 BN 4 PET H31 HAL2 0.090000 1.0080 0 12689 BN 4 PET H32 HAL2 0.090000 1.0080 0 12690 BN 4 PET CZ CAP 0.100000 12.0110 0 12691 BN 4 PET C2 CL 0.630000 12.0110 0 12692 BN 4 PET O21 OBL -0.520000 15.9990 0 12693 BN 4 PET O22 OSL -0.340000 15.9990 0 12694 BN 4 PET C4 CTL2 -0.050000 12.0110 0 12695 BN 4 PET H41 HAL2 0.090000 1.0080 0 12696 BN 4 PET H42 HAL2 0.090000 1.0080 0 12697 BN 5 PET CD1 CAP -0.115000 12.0110 0 12698 BN 5 PET HD1 HP 0.115000 1.0080 0 12699 BN 5 PET CE1 CAP -0.115000 12.0110 0 12700 BN 5 PET HE1 HP 0.115000 1.0080 0 12701 BN 5 PET CD2 CAP -0.115000 12.0110 0 12702 BN 5 PET HD2 HP 0.115000 1.0080 0 12703 BN 5 PET CE2 CAP -0.115000 12.0110 0 12704 BN 5 PET HE2 HP 0.115000 1.0080 0 12705 BN 5 PET CG CAP 0.100000 12.0110 0 12706 BN 5 PET C1 CL 0.630000 12.0110 0 12707 BN 5 PET O11 OBL -0.520000 15.9990 0 12708 BN 5 PET O12 OSL -0.340000 15.9990 0 12709 BN 5 PET C3 CTL2 -0.050000 12.0110 0 12710 BN 5 PET H31 HAL2 0.090000 1.0080 0 12711 BN 5 PET H32 HAL2 0.090000 1.0080 0 12712 BN 5 PET CZ CAP 0.100000 12.0110 0 12713 BN 5 PET C2 CL 0.630000 12.0110 0 12714 BN 5 PET O21 OBL -0.520000 15.9990 0 12715 BN 5 PET O22 OSL -0.340000 15.9990 0 12716 BN 5 PET C4 CTL2 -0.050000 12.0110 0 12717 BN 5 PET H41 HAL2 0.090000 1.0080 0 12718 BN 5 PET H42 HAL2 0.090000 1.0080 0 12719 BN 6 PET CD1 CAP -0.115000 12.0110 0 12720 BN 6 PET HD1 HP 0.115000 1.0080 0 12721 BN 6 PET CE1 CAP -0.115000 12.0110 0 12722 BN 6 PET HE1 HP 0.115000 1.0080 0 12723 BN 6 PET CD2 CAP -0.115000 12.0110 0 12724 BN 6 PET HD2 HP 0.115000 1.0080 0 12725 BN 6 PET CE2 CAP -0.115000 12.0110 0 12726 BN 6 PET HE2 HP 0.115000 1.0080 0 12727 BN 6 PET CG CAP 0.100000 12.0110 0 12728 BN 6 PET C1 CL 0.630000 12.0110 0 12729 BN 6 PET O11 OBL -0.520000 15.9990 0 12730 BN 6 PET O12 OSL -0.340000 15.9990 0 12731 BN 6 PET C3 CTL2 -0.050000 12.0110 0 12732 BN 6 PET H31 HAL2 0.090000 1.0080 0 12733 BN 6 PET H32 HAL2 0.090000 1.0080 0 12734 BN 6 PET CZ CAP 0.100000 12.0110 0 12735 BN 6 PET C2 CL 0.630000 12.0110 0 12736 BN 6 PET O21 OBL -0.520000 15.9990 0 12737 BN 6 PET O22 OSL -0.340000 15.9990 0 12738 BN 6 PET C4 CTL2 -0.050000 12.0110 0 12739 BN 6 PET H41 HAL2 0.090000 1.0080 0 12740 BN 6 PET H42 HAL2 0.090000 1.0080 0 12741 BN 7 PET CD1 CAP -0.115000 12.0110 0 12742 BN 7 PET HD1 HP 0.115000 1.0080 0 12743 BN 7 PET CE1 CAP -0.115000 12.0110 0 12744 BN 7 PET HE1 HP 0.115000 1.0080 0 12745 BN 7 PET CD2 CAP -0.115000 12.0110 0 12746 BN 7 PET HD2 HP 0.115000 1.0080 0 12747 BN 7 PET CE2 CAP -0.115000 12.0110 0 12748 BN 7 PET HE2 HP 0.115000 1.0080 0 12749 BN 7 PET CG CAP 0.100000 12.0110 0 12750 BN 7 PET C1 CL 0.630000 12.0110 0 12751 BN 7 PET O11 OBL -0.520000 15.9990 0 12752 BN 7 PET O12 OSL -0.340000 15.9990 0 12753 BN 7 PET C3 CTL2 -0.050000 12.0110 0 12754 BN 7 PET H31 HAL2 0.090000 1.0080 0 12755 BN 7 PET H32 HAL2 0.090000 1.0080 0 12756 BN 7 PET CZ CAP 0.100000 12.0110 0 12757 BN 7 PET C2 CL 0.630000 12.0110 0 12758 BN 7 PET O21 OBL -0.520000 15.9990 0 12759 BN 7 PET O22 OSL -0.340000 15.9990 0 12760 BN 7 PET C4 CTL2 -0.050000 12.0110 0 12761 BN 7 PET H41 HAL2 0.090000 1.0080 0 12762 BN 7 PET H42 HAL2 0.090000 1.0080 0 12763 BN 8 PET CD1 CAP -0.115000 12.0110 0 12764 BN 8 PET HD1 HP 0.115000 1.0080 0 12765 BN 8 PET CE1 CAP -0.115000 12.0110 0 12766 BN 8 PET HE1 HP 0.115000 1.0080 0 12767 BN 8 PET CD2 CAP -0.115000 12.0110 0 12768 BN 8 PET HD2 HP 0.115000 1.0080 0 12769 BN 8 PET CE2 CAP -0.115000 12.0110 0 12770 BN 8 PET HE2 HP 0.115000 1.0080 0 12771 BN 8 PET CG CAP 0.100000 12.0110 0 12772 BN 8 PET C1 CL 0.630000 12.0110 0 12773 BN 8 PET O11 OBL -0.520000 15.9990 0 12774 BN 8 PET O12 OSL -0.340000 15.9990 0 12775 BN 8 PET C3 CTL2 -0.050000 12.0110 0 12776 BN 8 PET H31 HAL2 0.090000 1.0080 0 12777 BN 8 PET H32 HAL2 0.090000 1.0080 0 12778 BN 8 PET CZ CAP 0.100000 12.0110 0 12779 BN 8 PET C2 CL 0.630000 12.0110 0 12780 BN 8 PET O21 OBL -0.520000 15.9990 0 12781 BN 8 PET O22 OSL -0.340000 15.9990 0 12782 BN 8 PET C4 CTL2 -0.050000 12.0110 0 12783 BN 8 PET H41 HAL2 0.090000 1.0080 0 12784 BN 8 PET H42 HAL2 0.090000 1.0080 0 12785 BN 9 PET C1 CD 0.750000 12.0110 0 12786 BN 9 PET O11 OB -0.550000 15.9990 0 12787 BN 9 PET O12 OH1 -0.610000 15.9990 0 12788 BN 9 PET CG CAP -0.030000 12.0110 0 12789 BN 9 PET H12 H 0.440000 1.0080 0 12790 BN 9 PET CD1 CAP -0.115000 12.0110 0 12791 BN 9 PET HD1 HP 0.115000 1.0080 0 12792 BN 9 PET CE1 CAP -0.115000 12.0110 0 12793 BN 9 PET HE1 HP 0.115000 1.0080 0 12794 BN 9 PET CD2 CAP -0.115000 12.0110 0 12795 BN 9 PET HD2 HP 0.115000 1.0080 0 12796 BN 9 PET CE2 CAP -0.115000 12.0110 0 12797 BN 9 PET HE2 HP 0.115000 1.0080 0 12798 BN 9 PET CZ CAP 0.100000 12.0110 0 12799 BN 9 PET C2 CL 0.630000 12.0110 0 12800 BN 9 PET O21 OBL -0.520000 15.9990 0 12801 BN 9 PET O22 OSL -0.340000 15.9990 0 12802 BN 9 PET C4 CTL2 -0.050000 12.0110 0 12803 BN 9 PET H41 HAL2 0.090000 1.0080 0 12804 BN 9 PET H42 HAL2 0.090000 1.0080 0 12805 BO 1 PET C2 CD 0.750000 12.0110 0 12806 BO 1 PET O21 OB -0.550000 15.9990 0 12807 BO 1 PET O22 OH1 -0.610000 15.9990 0 12808 BO 1 PET CZ CAP -0.030000 12.0110 0 12809 BO 1 PET H22 H 0.440000 1.0080 0 12810 BO 1 PET CD1 CAP -0.115000 12.0110 0 12811 BO 1 PET HD1 HP 0.115000 1.0080 0 12812 BO 1 PET CE1 CAP -0.115000 12.0110 0 12813 BO 1 PET HE1 HP 0.115000 1.0080 0 12814 BO 1 PET CD2 CAP -0.115000 12.0110 0 12815 BO 1 PET HD2 HP 0.115000 1.0080 0 12816 BO 1 PET CE2 CAP -0.115000 12.0110 0 12817 BO 1 PET HE2 HP 0.115000 1.0080 0 12818 BO 1 PET CG CAP 0.100000 12.0110 0 12819 BO 1 PET C1 CL 0.630000 12.0110 0 12820 BO 1 PET O11 OBL -0.520000 15.9990 0 12821 BO 1 PET O12 OSL -0.340000 15.9990 0 12822 BO 1 PET C3 CTL2 -0.050000 12.0110 0 12823 BO 1 PET H31 HAL2 0.090000 1.0080 0 12824 BO 1 PET H32 HAL2 0.090000 1.0080 0 12825 BO 2 PET CD1 CAP -0.115000 12.0110 0 12826 BO 2 PET HD1 HP 0.115000 1.0080 0 12827 BO 2 PET CE1 CAP -0.115000 12.0110 0 12828 BO 2 PET HE1 HP 0.115000 1.0080 0 12829 BO 2 PET CD2 CAP -0.115000 12.0110 0 12830 BO 2 PET HD2 HP 0.115000 1.0080 0 12831 BO 2 PET CE2 CAP -0.115000 12.0110 0 12832 BO 2 PET HE2 HP 0.115000 1.0080 0 12833 BO 2 PET CG CAP 0.100000 12.0110 0 12834 BO 2 PET C1 CL 0.630000 12.0110 0 12835 BO 2 PET O11 OBL -0.520000 15.9990 0 12836 BO 2 PET O12 OSL -0.340000 15.9990 0 12837 BO 2 PET C3 CTL2 -0.050000 12.0110 0 12838 BO 2 PET H31 HAL2 0.090000 1.0080 0 12839 BO 2 PET H32 HAL2 0.090000 1.0080 0 12840 BO 2 PET CZ CAP 0.100000 12.0110 0 12841 BO 2 PET C2 CL 0.630000 12.0110 0 12842 BO 2 PET O21 OBL -0.520000 15.9990 0 12843 BO 2 PET O22 OSL -0.340000 15.9990 0 12844 BO 2 PET C4 CTL2 -0.050000 12.0110 0 12845 BO 2 PET H41 HAL2 0.090000 1.0080 0 12846 BO 2 PET H42 HAL2 0.090000 1.0080 0 12847 BO 3 PET CD1 CAP -0.115000 12.0110 0 12848 BO 3 PET HD1 HP 0.115000 1.0080 0 12849 BO 3 PET CE1 CAP -0.115000 12.0110 0 12850 BO 3 PET HE1 HP 0.115000 1.0080 0 12851 BO 3 PET CD2 CAP -0.115000 12.0110 0 12852 BO 3 PET HD2 HP 0.115000 1.0080 0 12853 BO 3 PET CE2 CAP -0.115000 12.0110 0 12854 BO 3 PET HE2 HP 0.115000 1.0080 0 12855 BO 3 PET CG CAP 0.100000 12.0110 0 12856 BO 3 PET C1 CL 0.630000 12.0110 0 12857 BO 3 PET O11 OBL -0.520000 15.9990 0 12858 BO 3 PET O12 OSL -0.340000 15.9990 0 12859 BO 3 PET C3 CTL2 -0.050000 12.0110 0 12860 BO 3 PET H31 HAL2 0.090000 1.0080 0 12861 BO 3 PET H32 HAL2 0.090000 1.0080 0 12862 BO 3 PET CZ CAP 0.100000 12.0110 0 12863 BO 3 PET C2 CL 0.630000 12.0110 0 12864 BO 3 PET O21 OBL -0.520000 15.9990 0 12865 BO 3 PET O22 OSL -0.340000 15.9990 0 12866 BO 3 PET C4 CTL2 -0.050000 12.0110 0 12867 BO 3 PET H41 HAL2 0.090000 1.0080 0 12868 BO 3 PET H42 HAL2 0.090000 1.0080 0 12869 BO 4 PET CD1 CAP -0.115000 12.0110 0 12870 BO 4 PET HD1 HP 0.115000 1.0080 0 12871 BO 4 PET CE1 CAP -0.115000 12.0110 0 12872 BO 4 PET HE1 HP 0.115000 1.0080 0 12873 BO 4 PET CD2 CAP -0.115000 12.0110 0 12874 BO 4 PET HD2 HP 0.115000 1.0080 0 12875 BO 4 PET CE2 CAP -0.115000 12.0110 0 12876 BO 4 PET HE2 HP 0.115000 1.0080 0 12877 BO 4 PET CG CAP 0.100000 12.0110 0 12878 BO 4 PET C1 CL 0.630000 12.0110 0 12879 BO 4 PET O11 OBL -0.520000 15.9990 0 12880 BO 4 PET O12 OSL -0.340000 15.9990 0 12881 BO 4 PET C3 CTL2 -0.050000 12.0110 0 12882 BO 4 PET H31 HAL2 0.090000 1.0080 0 12883 BO 4 PET H32 HAL2 0.090000 1.0080 0 12884 BO 4 PET CZ CAP 0.100000 12.0110 0 12885 BO 4 PET C2 CL 0.630000 12.0110 0 12886 BO 4 PET O21 OBL -0.520000 15.9990 0 12887 BO 4 PET O22 OSL -0.340000 15.9990 0 12888 BO 4 PET C4 CTL2 -0.050000 12.0110 0 12889 BO 4 PET H41 HAL2 0.090000 1.0080 0 12890 BO 4 PET H42 HAL2 0.090000 1.0080 0 12891 BO 5 PET CD1 CAP -0.115000 12.0110 0 12892 BO 5 PET HD1 HP 0.115000 1.0080 0 12893 BO 5 PET CE1 CAP -0.115000 12.0110 0 12894 BO 5 PET HE1 HP 0.115000 1.0080 0 12895 BO 5 PET CD2 CAP -0.115000 12.0110 0 12896 BO 5 PET HD2 HP 0.115000 1.0080 0 12897 BO 5 PET CE2 CAP -0.115000 12.0110 0 12898 BO 5 PET HE2 HP 0.115000 1.0080 0 12899 BO 5 PET CG CAP 0.100000 12.0110 0 12900 BO 5 PET C1 CL 0.630000 12.0110 0 12901 BO 5 PET O11 OBL -0.520000 15.9990 0 12902 BO 5 PET O12 OSL -0.340000 15.9990 0 12903 BO 5 PET C3 CTL2 -0.050000 12.0110 0 12904 BO 5 PET H31 HAL2 0.090000 1.0080 0 12905 BO 5 PET H32 HAL2 0.090000 1.0080 0 12906 BO 5 PET CZ CAP 0.100000 12.0110 0 12907 BO 5 PET C2 CL 0.630000 12.0110 0 12908 BO 5 PET O21 OBL -0.520000 15.9990 0 12909 BO 5 PET O22 OSL -0.340000 15.9990 0 12910 BO 5 PET C4 CTL2 -0.050000 12.0110 0 12911 BO 5 PET H41 HAL2 0.090000 1.0080 0 12912 BO 5 PET H42 HAL2 0.090000 1.0080 0 12913 BO 6 PET CD1 CAP -0.115000 12.0110 0 12914 BO 6 PET HD1 HP 0.115000 1.0080 0 12915 BO 6 PET CE1 CAP -0.115000 12.0110 0 12916 BO 6 PET HE1 HP 0.115000 1.0080 0 12917 BO 6 PET CD2 CAP -0.115000 12.0110 0 12918 BO 6 PET HD2 HP 0.115000 1.0080 0 12919 BO 6 PET CE2 CAP -0.115000 12.0110 0 12920 BO 6 PET HE2 HP 0.115000 1.0080 0 12921 BO 6 PET CG CAP 0.100000 12.0110 0 12922 BO 6 PET C1 CL 0.630000 12.0110 0 12923 BO 6 PET O11 OBL -0.520000 15.9990 0 12924 BO 6 PET O12 OSL -0.340000 15.9990 0 12925 BO 6 PET C3 CTL2 -0.050000 12.0110 0 12926 BO 6 PET H31 HAL2 0.090000 1.0080 0 12927 BO 6 PET H32 HAL2 0.090000 1.0080 0 12928 BO 6 PET CZ CAP 0.100000 12.0110 0 12929 BO 6 PET C2 CL 0.630000 12.0110 0 12930 BO 6 PET O21 OBL -0.520000 15.9990 0 12931 BO 6 PET O22 OSL -0.340000 15.9990 0 12932 BO 6 PET C4 CTL2 -0.050000 12.0110 0 12933 BO 6 PET H41 HAL2 0.090000 1.0080 0 12934 BO 6 PET H42 HAL2 0.090000 1.0080 0 12935 BO 7 PET CD1 CAP -0.115000 12.0110 0 12936 BO 7 PET HD1 HP 0.115000 1.0080 0 12937 BO 7 PET CE1 CAP -0.115000 12.0110 0 12938 BO 7 PET HE1 HP 0.115000 1.0080 0 12939 BO 7 PET CD2 CAP -0.115000 12.0110 0 12940 BO 7 PET HD2 HP 0.115000 1.0080 0 12941 BO 7 PET CE2 CAP -0.115000 12.0110 0 12942 BO 7 PET HE2 HP 0.115000 1.0080 0 12943 BO 7 PET CG CAP 0.100000 12.0110 0 12944 BO 7 PET C1 CL 0.630000 12.0110 0 12945 BO 7 PET O11 OBL -0.520000 15.9990 0 12946 BO 7 PET O12 OSL -0.340000 15.9990 0 12947 BO 7 PET C3 CTL2 -0.050000 12.0110 0 12948 BO 7 PET H31 HAL2 0.090000 1.0080 0 12949 BO 7 PET H32 HAL2 0.090000 1.0080 0 12950 BO 7 PET CZ CAP 0.100000 12.0110 0 12951 BO 7 PET C2 CL 0.630000 12.0110 0 12952 BO 7 PET O21 OBL -0.520000 15.9990 0 12953 BO 7 PET O22 OSL -0.340000 15.9990 0 12954 BO 7 PET C4 CTL2 -0.050000 12.0110 0 12955 BO 7 PET H41 HAL2 0.090000 1.0080 0 12956 BO 7 PET H42 HAL2 0.090000 1.0080 0 12957 BO 8 PET CD1 CAP -0.115000 12.0110 0 12958 BO 8 PET HD1 HP 0.115000 1.0080 0 12959 BO 8 PET CE1 CAP -0.115000 12.0110 0 12960 BO 8 PET HE1 HP 0.115000 1.0080 0 12961 BO 8 PET CD2 CAP -0.115000 12.0110 0 12962 BO 8 PET HD2 HP 0.115000 1.0080 0 12963 BO 8 PET CE2 CAP -0.115000 12.0110 0 12964 BO 8 PET HE2 HP 0.115000 1.0080 0 12965 BO 8 PET CG CAP 0.100000 12.0110 0 12966 BO 8 PET C1 CL 0.630000 12.0110 0 12967 BO 8 PET O11 OBL -0.520000 15.9990 0 12968 BO 8 PET O12 OSL -0.340000 15.9990 0 12969 BO 8 PET C3 CTL2 -0.050000 12.0110 0 12970 BO 8 PET H31 HAL2 0.090000 1.0080 0 12971 BO 8 PET H32 HAL2 0.090000 1.0080 0 12972 BO 8 PET CZ CAP 0.100000 12.0110 0 12973 BO 8 PET C2 CL 0.630000 12.0110 0 12974 BO 8 PET O21 OBL -0.520000 15.9990 0 12975 BO 8 PET O22 OSL -0.340000 15.9990 0 12976 BO 8 PET C4 CTL2 -0.050000 12.0110 0 12977 BO 8 PET H41 HAL2 0.090000 1.0080 0 12978 BO 8 PET H42 HAL2 0.090000 1.0080 0 12979 BO 9 PET C1 CD 0.750000 12.0110 0 12980 BO 9 PET O11 OB -0.550000 15.9990 0 12981 BO 9 PET O12 OH1 -0.610000 15.9990 0 12982 BO 9 PET CG CAP -0.030000 12.0110 0 12983 BO 9 PET H12 H 0.440000 1.0080 0 12984 BO 9 PET CD1 CAP -0.115000 12.0110 0 12985 BO 9 PET HD1 HP 0.115000 1.0080 0 12986 BO 9 PET CE1 CAP -0.115000 12.0110 0 12987 BO 9 PET HE1 HP 0.115000 1.0080 0 12988 BO 9 PET CD2 CAP -0.115000 12.0110 0 12989 BO 9 PET HD2 HP 0.115000 1.0080 0 12990 BO 9 PET CE2 CAP -0.115000 12.0110 0 12991 BO 9 PET HE2 HP 0.115000 1.0080 0 12992 BO 9 PET CZ CAP 0.100000 12.0110 0 12993 BO 9 PET C2 CL 0.630000 12.0110 0 12994 BO 9 PET O21 OBL -0.520000 15.9990 0 12995 BO 9 PET O22 OSL -0.340000 15.9990 0 12996 BO 9 PET C4 CTL2 -0.050000 12.0110 0 12997 BO 9 PET H41 HAL2 0.090000 1.0080 0 12998 BO 9 PET H42 HAL2 0.090000 1.0080 0 12999 BP 1 PET C2 CD 0.750000 12.0110 0 13000 BP 1 PET O21 OB -0.550000 15.9990 0 13001 BP 1 PET O22 OH1 -0.610000 15.9990 0 13002 BP 1 PET CZ CAP -0.030000 12.0110 0 13003 BP 1 PET H22 H 0.440000 1.0080 0 13004 BP 1 PET CD1 CAP -0.115000 12.0110 0 13005 BP 1 PET HD1 HP 0.115000 1.0080 0 13006 BP 1 PET CE1 CAP -0.115000 12.0110 0 13007 BP 1 PET HE1 HP 0.115000 1.0080 0 13008 BP 1 PET CD2 CAP -0.115000 12.0110 0 13009 BP 1 PET HD2 HP 0.115000 1.0080 0 13010 BP 1 PET CE2 CAP -0.115000 12.0110 0 13011 BP 1 PET HE2 HP 0.115000 1.0080 0 13012 BP 1 PET CG CAP 0.100000 12.0110 0 13013 BP 1 PET C1 CL 0.630000 12.0110 0 13014 BP 1 PET O11 OBL -0.520000 15.9990 0 13015 BP 1 PET O12 OSL -0.340000 15.9990 0 13016 BP 1 PET C3 CTL2 -0.050000 12.0110 0 13017 BP 1 PET H31 HAL2 0.090000 1.0080 0 13018 BP 1 PET H32 HAL2 0.090000 1.0080 0 13019 BP 2 PET CD1 CAP -0.115000 12.0110 0 13020 BP 2 PET HD1 HP 0.115000 1.0080 0 13021 BP 2 PET CE1 CAP -0.115000 12.0110 0 13022 BP 2 PET HE1 HP 0.115000 1.0080 0 13023 BP 2 PET CD2 CAP -0.115000 12.0110 0 13024 BP 2 PET HD2 HP 0.115000 1.0080 0 13025 BP 2 PET CE2 CAP -0.115000 12.0110 0 13026 BP 2 PET HE2 HP 0.115000 1.0080 0 13027 BP 2 PET CG CAP 0.100000 12.0110 0 13028 BP 2 PET C1 CL 0.630000 12.0110 0 13029 BP 2 PET O11 OBL -0.520000 15.9990 0 13030 BP 2 PET O12 OSL -0.340000 15.9990 0 13031 BP 2 PET C3 CTL2 -0.050000 12.0110 0 13032 BP 2 PET H31 HAL2 0.090000 1.0080 0 13033 BP 2 PET H32 HAL2 0.090000 1.0080 0 13034 BP 2 PET CZ CAP 0.100000 12.0110 0 13035 BP 2 PET C2 CL 0.630000 12.0110 0 13036 BP 2 PET O21 OBL -0.520000 15.9990 0 13037 BP 2 PET O22 OSL -0.340000 15.9990 0 13038 BP 2 PET C4 CTL2 -0.050000 12.0110 0 13039 BP 2 PET H41 HAL2 0.090000 1.0080 0 13040 BP 2 PET H42 HAL2 0.090000 1.0080 0 13041 BP 3 PET CD1 CAP -0.115000 12.0110 0 13042 BP 3 PET HD1 HP 0.115000 1.0080 0 13043 BP 3 PET CE1 CAP -0.115000 12.0110 0 13044 BP 3 PET HE1 HP 0.115000 1.0080 0 13045 BP 3 PET CD2 CAP -0.115000 12.0110 0 13046 BP 3 PET HD2 HP 0.115000 1.0080 0 13047 BP 3 PET CE2 CAP -0.115000 12.0110 0 13048 BP 3 PET HE2 HP 0.115000 1.0080 0 13049 BP 3 PET CG CAP 0.100000 12.0110 0 13050 BP 3 PET C1 CL 0.630000 12.0110 0 13051 BP 3 PET O11 OBL -0.520000 15.9990 0 13052 BP 3 PET O12 OSL -0.340000 15.9990 0 13053 BP 3 PET C3 CTL2 -0.050000 12.0110 0 13054 BP 3 PET H31 HAL2 0.090000 1.0080 0 13055 BP 3 PET H32 HAL2 0.090000 1.0080 0 13056 BP 3 PET CZ CAP 0.100000 12.0110 0 13057 BP 3 PET C2 CL 0.630000 12.0110 0 13058 BP 3 PET O21 OBL -0.520000 15.9990 0 13059 BP 3 PET O22 OSL -0.340000 15.9990 0 13060 BP 3 PET C4 CTL2 -0.050000 12.0110 0 13061 BP 3 PET H41 HAL2 0.090000 1.0080 0 13062 BP 3 PET H42 HAL2 0.090000 1.0080 0 13063 BP 4 PET CD1 CAP -0.115000 12.0110 0 13064 BP 4 PET HD1 HP 0.115000 1.0080 0 13065 BP 4 PET CE1 CAP -0.115000 12.0110 0 13066 BP 4 PET HE1 HP 0.115000 1.0080 0 13067 BP 4 PET CD2 CAP -0.115000 12.0110 0 13068 BP 4 PET HD2 HP 0.115000 1.0080 0 13069 BP 4 PET CE2 CAP -0.115000 12.0110 0 13070 BP 4 PET HE2 HP 0.115000 1.0080 0 13071 BP 4 PET CG CAP 0.100000 12.0110 0 13072 BP 4 PET C1 CL 0.630000 12.0110 0 13073 BP 4 PET O11 OBL -0.520000 15.9990 0 13074 BP 4 PET O12 OSL -0.340000 15.9990 0 13075 BP 4 PET C3 CTL2 -0.050000 12.0110 0 13076 BP 4 PET H31 HAL2 0.090000 1.0080 0 13077 BP 4 PET H32 HAL2 0.090000 1.0080 0 13078 BP 4 PET CZ CAP 0.100000 12.0110 0 13079 BP 4 PET C2 CL 0.630000 12.0110 0 13080 BP 4 PET O21 OBL -0.520000 15.9990 0 13081 BP 4 PET O22 OSL -0.340000 15.9990 0 13082 BP 4 PET C4 CTL2 -0.050000 12.0110 0 13083 BP 4 PET H41 HAL2 0.090000 1.0080 0 13084 BP 4 PET H42 HAL2 0.090000 1.0080 0 13085 BP 5 PET CD1 CAP -0.115000 12.0110 0 13086 BP 5 PET HD1 HP 0.115000 1.0080 0 13087 BP 5 PET CE1 CAP -0.115000 12.0110 0 13088 BP 5 PET HE1 HP 0.115000 1.0080 0 13089 BP 5 PET CD2 CAP -0.115000 12.0110 0 13090 BP 5 PET HD2 HP 0.115000 1.0080 0 13091 BP 5 PET CE2 CAP -0.115000 12.0110 0 13092 BP 5 PET HE2 HP 0.115000 1.0080 0 13093 BP 5 PET CG CAP 0.100000 12.0110 0 13094 BP 5 PET C1 CL 0.630000 12.0110 0 13095 BP 5 PET O11 OBL -0.520000 15.9990 0 13096 BP 5 PET O12 OSL -0.340000 15.9990 0 13097 BP 5 PET C3 CTL2 -0.050000 12.0110 0 13098 BP 5 PET H31 HAL2 0.090000 1.0080 0 13099 BP 5 PET H32 HAL2 0.090000 1.0080 0 13100 BP 5 PET CZ CAP 0.100000 12.0110 0 13101 BP 5 PET C2 CL 0.630000 12.0110 0 13102 BP 5 PET O21 OBL -0.520000 15.9990 0 13103 BP 5 PET O22 OSL -0.340000 15.9990 0 13104 BP 5 PET C4 CTL2 -0.050000 12.0110 0 13105 BP 5 PET H41 HAL2 0.090000 1.0080 0 13106 BP 5 PET H42 HAL2 0.090000 1.0080 0 13107 BP 6 PET CD1 CAP -0.115000 12.0110 0 13108 BP 6 PET HD1 HP 0.115000 1.0080 0 13109 BP 6 PET CE1 CAP -0.115000 12.0110 0 13110 BP 6 PET HE1 HP 0.115000 1.0080 0 13111 BP 6 PET CD2 CAP -0.115000 12.0110 0 13112 BP 6 PET HD2 HP 0.115000 1.0080 0 13113 BP 6 PET CE2 CAP -0.115000 12.0110 0 13114 BP 6 PET HE2 HP 0.115000 1.0080 0 13115 BP 6 PET CG CAP 0.100000 12.0110 0 13116 BP 6 PET C1 CL 0.630000 12.0110 0 13117 BP 6 PET O11 OBL -0.520000 15.9990 0 13118 BP 6 PET O12 OSL -0.340000 15.9990 0 13119 BP 6 PET C3 CTL2 -0.050000 12.0110 0 13120 BP 6 PET H31 HAL2 0.090000 1.0080 0 13121 BP 6 PET H32 HAL2 0.090000 1.0080 0 13122 BP 6 PET CZ CAP 0.100000 12.0110 0 13123 BP 6 PET C2 CL 0.630000 12.0110 0 13124 BP 6 PET O21 OBL -0.520000 15.9990 0 13125 BP 6 PET O22 OSL -0.340000 15.9990 0 13126 BP 6 PET C4 CTL2 -0.050000 12.0110 0 13127 BP 6 PET H41 HAL2 0.090000 1.0080 0 13128 BP 6 PET H42 HAL2 0.090000 1.0080 0 13129 BP 7 PET CD1 CAP -0.115000 12.0110 0 13130 BP 7 PET HD1 HP 0.115000 1.0080 0 13131 BP 7 PET CE1 CAP -0.115000 12.0110 0 13132 BP 7 PET HE1 HP 0.115000 1.0080 0 13133 BP 7 PET CD2 CAP -0.115000 12.0110 0 13134 BP 7 PET HD2 HP 0.115000 1.0080 0 13135 BP 7 PET CE2 CAP -0.115000 12.0110 0 13136 BP 7 PET HE2 HP 0.115000 1.0080 0 13137 BP 7 PET CG CAP 0.100000 12.0110 0 13138 BP 7 PET C1 CL 0.630000 12.0110 0 13139 BP 7 PET O11 OBL -0.520000 15.9990 0 13140 BP 7 PET O12 OSL -0.340000 15.9990 0 13141 BP 7 PET C3 CTL2 -0.050000 12.0110 0 13142 BP 7 PET H31 HAL2 0.090000 1.0080 0 13143 BP 7 PET H32 HAL2 0.090000 1.0080 0 13144 BP 7 PET CZ CAP 0.100000 12.0110 0 13145 BP 7 PET C2 CL 0.630000 12.0110 0 13146 BP 7 PET O21 OBL -0.520000 15.9990 0 13147 BP 7 PET O22 OSL -0.340000 15.9990 0 13148 BP 7 PET C4 CTL2 -0.050000 12.0110 0 13149 BP 7 PET H41 HAL2 0.090000 1.0080 0 13150 BP 7 PET H42 HAL2 0.090000 1.0080 0 13151 BP 8 PET CD1 CAP -0.115000 12.0110 0 13152 BP 8 PET HD1 HP 0.115000 1.0080 0 13153 BP 8 PET CE1 CAP -0.115000 12.0110 0 13154 BP 8 PET HE1 HP 0.115000 1.0080 0 13155 BP 8 PET CD2 CAP -0.115000 12.0110 0 13156 BP 8 PET HD2 HP 0.115000 1.0080 0 13157 BP 8 PET CE2 CAP -0.115000 12.0110 0 13158 BP 8 PET HE2 HP 0.115000 1.0080 0 13159 BP 8 PET CG CAP 0.100000 12.0110 0 13160 BP 8 PET C1 CL 0.630000 12.0110 0 13161 BP 8 PET O11 OBL -0.520000 15.9990 0 13162 BP 8 PET O12 OSL -0.340000 15.9990 0 13163 BP 8 PET C3 CTL2 -0.050000 12.0110 0 13164 BP 8 PET H31 HAL2 0.090000 1.0080 0 13165 BP 8 PET H32 HAL2 0.090000 1.0080 0 13166 BP 8 PET CZ CAP 0.100000 12.0110 0 13167 BP 8 PET C2 CL 0.630000 12.0110 0 13168 BP 8 PET O21 OBL -0.520000 15.9990 0 13169 BP 8 PET O22 OSL -0.340000 15.9990 0 13170 BP 8 PET C4 CTL2 -0.050000 12.0110 0 13171 BP 8 PET H41 HAL2 0.090000 1.0080 0 13172 BP 8 PET H42 HAL2 0.090000 1.0080 0 13173 BP 9 PET C1 CD 0.750000 12.0110 0 13174 BP 9 PET O11 OB -0.550000 15.9990 0 13175 BP 9 PET O12 OH1 -0.610000 15.9990 0 13176 BP 9 PET CG CAP -0.030000 12.0110 0 13177 BP 9 PET H12 H 0.440000 1.0080 0 13178 BP 9 PET CD1 CAP -0.115000 12.0110 0 13179 BP 9 PET HD1 HP 0.115000 1.0080 0 13180 BP 9 PET CE1 CAP -0.115000 12.0110 0 13181 BP 9 PET HE1 HP 0.115000 1.0080 0 13182 BP 9 PET CD2 CAP -0.115000 12.0110 0 13183 BP 9 PET HD2 HP 0.115000 1.0080 0 13184 BP 9 PET CE2 CAP -0.115000 12.0110 0 13185 BP 9 PET HE2 HP 0.115000 1.0080 0 13186 BP 9 PET CZ CAP 0.100000 12.0110 0 13187 BP 9 PET C2 CL 0.630000 12.0110 0 13188 BP 9 PET O21 OBL -0.520000 15.9990 0 13189 BP 9 PET O22 OSL -0.340000 15.9990 0 13190 BP 9 PET C4 CTL2 -0.050000 12.0110 0 13191 BP 9 PET H41 HAL2 0.090000 1.0080 0 13192 BP 9 PET H42 HAL2 0.090000 1.0080 0 13193 BQ 1 PET C2 CD 0.750000 12.0110 0 13194 BQ 1 PET O21 OB -0.550000 15.9990 0 13195 BQ 1 PET O22 OH1 -0.610000 15.9990 0 13196 BQ 1 PET CZ CAP -0.030000 12.0110 0 13197 BQ 1 PET H22 H 0.440000 1.0080 0 13198 BQ 1 PET CD1 CAP -0.115000 12.0110 0 13199 BQ 1 PET HD1 HP 0.115000 1.0080 0 13200 BQ 1 PET CE1 CAP -0.115000 12.0110 0 13201 BQ 1 PET HE1 HP 0.115000 1.0080 0 13202 BQ 1 PET CD2 CAP -0.115000 12.0110 0 13203 BQ 1 PET HD2 HP 0.115000 1.0080 0 13204 BQ 1 PET CE2 CAP -0.115000 12.0110 0 13205 BQ 1 PET HE2 HP 0.115000 1.0080 0 13206 BQ 1 PET CG CAP 0.100000 12.0110 0 13207 BQ 1 PET C1 CL 0.630000 12.0110 0 13208 BQ 1 PET O11 OBL -0.520000 15.9990 0 13209 BQ 1 PET O12 OSL -0.340000 15.9990 0 13210 BQ 1 PET C3 CTL2 -0.050000 12.0110 0 13211 BQ 1 PET H31 HAL2 0.090000 1.0080 0 13212 BQ 1 PET H32 HAL2 0.090000 1.0080 0 13213 BQ 2 PET CD1 CAP -0.115000 12.0110 0 13214 BQ 2 PET HD1 HP 0.115000 1.0080 0 13215 BQ 2 PET CE1 CAP -0.115000 12.0110 0 13216 BQ 2 PET HE1 HP 0.115000 1.0080 0 13217 BQ 2 PET CD2 CAP -0.115000 12.0110 0 13218 BQ 2 PET HD2 HP 0.115000 1.0080 0 13219 BQ 2 PET CE2 CAP -0.115000 12.0110 0 13220 BQ 2 PET HE2 HP 0.115000 1.0080 0 13221 BQ 2 PET CG CAP 0.100000 12.0110 0 13222 BQ 2 PET C1 CL 0.630000 12.0110 0 13223 BQ 2 PET O11 OBL -0.520000 15.9990 0 13224 BQ 2 PET O12 OSL -0.340000 15.9990 0 13225 BQ 2 PET C3 CTL2 -0.050000 12.0110 0 13226 BQ 2 PET H31 HAL2 0.090000 1.0080 0 13227 BQ 2 PET H32 HAL2 0.090000 1.0080 0 13228 BQ 2 PET CZ CAP 0.100000 12.0110 0 13229 BQ 2 PET C2 CL 0.630000 12.0110 0 13230 BQ 2 PET O21 OBL -0.520000 15.9990 0 13231 BQ 2 PET O22 OSL -0.340000 15.9990 0 13232 BQ 2 PET C4 CTL2 -0.050000 12.0110 0 13233 BQ 2 PET H41 HAL2 0.090000 1.0080 0 13234 BQ 2 PET H42 HAL2 0.090000 1.0080 0 13235 BQ 3 PET CD1 CAP -0.115000 12.0110 0 13236 BQ 3 PET HD1 HP 0.115000 1.0080 0 13237 BQ 3 PET CE1 CAP -0.115000 12.0110 0 13238 BQ 3 PET HE1 HP 0.115000 1.0080 0 13239 BQ 3 PET CD2 CAP -0.115000 12.0110 0 13240 BQ 3 PET HD2 HP 0.115000 1.0080 0 13241 BQ 3 PET CE2 CAP -0.115000 12.0110 0 13242 BQ 3 PET HE2 HP 0.115000 1.0080 0 13243 BQ 3 PET CG CAP 0.100000 12.0110 0 13244 BQ 3 PET C1 CL 0.630000 12.0110 0 13245 BQ 3 PET O11 OBL -0.520000 15.9990 0 13246 BQ 3 PET O12 OSL -0.340000 15.9990 0 13247 BQ 3 PET C3 CTL2 -0.050000 12.0110 0 13248 BQ 3 PET H31 HAL2 0.090000 1.0080 0 13249 BQ 3 PET H32 HAL2 0.090000 1.0080 0 13250 BQ 3 PET CZ CAP 0.100000 12.0110 0 13251 BQ 3 PET C2 CL 0.630000 12.0110 0 13252 BQ 3 PET O21 OBL -0.520000 15.9990 0 13253 BQ 3 PET O22 OSL -0.340000 15.9990 0 13254 BQ 3 PET C4 CTL2 -0.050000 12.0110 0 13255 BQ 3 PET H41 HAL2 0.090000 1.0080 0 13256 BQ 3 PET H42 HAL2 0.090000 1.0080 0 13257 BQ 4 PET CD1 CAP -0.115000 12.0110 0 13258 BQ 4 PET HD1 HP 0.115000 1.0080 0 13259 BQ 4 PET CE1 CAP -0.115000 12.0110 0 13260 BQ 4 PET HE1 HP 0.115000 1.0080 0 13261 BQ 4 PET CD2 CAP -0.115000 12.0110 0 13262 BQ 4 PET HD2 HP 0.115000 1.0080 0 13263 BQ 4 PET CE2 CAP -0.115000 12.0110 0 13264 BQ 4 PET HE2 HP 0.115000 1.0080 0 13265 BQ 4 PET CG CAP 0.100000 12.0110 0 13266 BQ 4 PET C1 CL 0.630000 12.0110 0 13267 BQ 4 PET O11 OBL -0.520000 15.9990 0 13268 BQ 4 PET O12 OSL -0.340000 15.9990 0 13269 BQ 4 PET C3 CTL2 -0.050000 12.0110 0 13270 BQ 4 PET H31 HAL2 0.090000 1.0080 0 13271 BQ 4 PET H32 HAL2 0.090000 1.0080 0 13272 BQ 4 PET CZ CAP 0.100000 12.0110 0 13273 BQ 4 PET C2 CL 0.630000 12.0110 0 13274 BQ 4 PET O21 OBL -0.520000 15.9990 0 13275 BQ 4 PET O22 OSL -0.340000 15.9990 0 13276 BQ 4 PET C4 CTL2 -0.050000 12.0110 0 13277 BQ 4 PET H41 HAL2 0.090000 1.0080 0 13278 BQ 4 PET H42 HAL2 0.090000 1.0080 0 13279 BQ 5 PET CD1 CAP -0.115000 12.0110 0 13280 BQ 5 PET HD1 HP 0.115000 1.0080 0 13281 BQ 5 PET CE1 CAP -0.115000 12.0110 0 13282 BQ 5 PET HE1 HP 0.115000 1.0080 0 13283 BQ 5 PET CD2 CAP -0.115000 12.0110 0 13284 BQ 5 PET HD2 HP 0.115000 1.0080 0 13285 BQ 5 PET CE2 CAP -0.115000 12.0110 0 13286 BQ 5 PET HE2 HP 0.115000 1.0080 0 13287 BQ 5 PET CG CAP 0.100000 12.0110 0 13288 BQ 5 PET C1 CL 0.630000 12.0110 0 13289 BQ 5 PET O11 OBL -0.520000 15.9990 0 13290 BQ 5 PET O12 OSL -0.340000 15.9990 0 13291 BQ 5 PET C3 CTL2 -0.050000 12.0110 0 13292 BQ 5 PET H31 HAL2 0.090000 1.0080 0 13293 BQ 5 PET H32 HAL2 0.090000 1.0080 0 13294 BQ 5 PET CZ CAP 0.100000 12.0110 0 13295 BQ 5 PET C2 CL 0.630000 12.0110 0 13296 BQ 5 PET O21 OBL -0.520000 15.9990 0 13297 BQ 5 PET O22 OSL -0.340000 15.9990 0 13298 BQ 5 PET C4 CTL2 -0.050000 12.0110 0 13299 BQ 5 PET H41 HAL2 0.090000 1.0080 0 13300 BQ 5 PET H42 HAL2 0.090000 1.0080 0 13301 BQ 6 PET CD1 CAP -0.115000 12.0110 0 13302 BQ 6 PET HD1 HP 0.115000 1.0080 0 13303 BQ 6 PET CE1 CAP -0.115000 12.0110 0 13304 BQ 6 PET HE1 HP 0.115000 1.0080 0 13305 BQ 6 PET CD2 CAP -0.115000 12.0110 0 13306 BQ 6 PET HD2 HP 0.115000 1.0080 0 13307 BQ 6 PET CE2 CAP -0.115000 12.0110 0 13308 BQ 6 PET HE2 HP 0.115000 1.0080 0 13309 BQ 6 PET CG CAP 0.100000 12.0110 0 13310 BQ 6 PET C1 CL 0.630000 12.0110 0 13311 BQ 6 PET O11 OBL -0.520000 15.9990 0 13312 BQ 6 PET O12 OSL -0.340000 15.9990 0 13313 BQ 6 PET C3 CTL2 -0.050000 12.0110 0 13314 BQ 6 PET H31 HAL2 0.090000 1.0080 0 13315 BQ 6 PET H32 HAL2 0.090000 1.0080 0 13316 BQ 6 PET CZ CAP 0.100000 12.0110 0 13317 BQ 6 PET C2 CL 0.630000 12.0110 0 13318 BQ 6 PET O21 OBL -0.520000 15.9990 0 13319 BQ 6 PET O22 OSL -0.340000 15.9990 0 13320 BQ 6 PET C4 CTL2 -0.050000 12.0110 0 13321 BQ 6 PET H41 HAL2 0.090000 1.0080 0 13322 BQ 6 PET H42 HAL2 0.090000 1.0080 0 13323 BQ 7 PET CD1 CAP -0.115000 12.0110 0 13324 BQ 7 PET HD1 HP 0.115000 1.0080 0 13325 BQ 7 PET CE1 CAP -0.115000 12.0110 0 13326 BQ 7 PET HE1 HP 0.115000 1.0080 0 13327 BQ 7 PET CD2 CAP -0.115000 12.0110 0 13328 BQ 7 PET HD2 HP 0.115000 1.0080 0 13329 BQ 7 PET CE2 CAP -0.115000 12.0110 0 13330 BQ 7 PET HE2 HP 0.115000 1.0080 0 13331 BQ 7 PET CG CAP 0.100000 12.0110 0 13332 BQ 7 PET C1 CL 0.630000 12.0110 0 13333 BQ 7 PET O11 OBL -0.520000 15.9990 0 13334 BQ 7 PET O12 OSL -0.340000 15.9990 0 13335 BQ 7 PET C3 CTL2 -0.050000 12.0110 0 13336 BQ 7 PET H31 HAL2 0.090000 1.0080 0 13337 BQ 7 PET H32 HAL2 0.090000 1.0080 0 13338 BQ 7 PET CZ CAP 0.100000 12.0110 0 13339 BQ 7 PET C2 CL 0.630000 12.0110 0 13340 BQ 7 PET O21 OBL -0.520000 15.9990 0 13341 BQ 7 PET O22 OSL -0.340000 15.9990 0 13342 BQ 7 PET C4 CTL2 -0.050000 12.0110 0 13343 BQ 7 PET H41 HAL2 0.090000 1.0080 0 13344 BQ 7 PET H42 HAL2 0.090000 1.0080 0 13345 BQ 8 PET CD1 CAP -0.115000 12.0110 0 13346 BQ 8 PET HD1 HP 0.115000 1.0080 0 13347 BQ 8 PET CE1 CAP -0.115000 12.0110 0 13348 BQ 8 PET HE1 HP 0.115000 1.0080 0 13349 BQ 8 PET CD2 CAP -0.115000 12.0110 0 13350 BQ 8 PET HD2 HP 0.115000 1.0080 0 13351 BQ 8 PET CE2 CAP -0.115000 12.0110 0 13352 BQ 8 PET HE2 HP 0.115000 1.0080 0 13353 BQ 8 PET CG CAP 0.100000 12.0110 0 13354 BQ 8 PET C1 CL 0.630000 12.0110 0 13355 BQ 8 PET O11 OBL -0.520000 15.9990 0 13356 BQ 8 PET O12 OSL -0.340000 15.9990 0 13357 BQ 8 PET C3 CTL2 -0.050000 12.0110 0 13358 BQ 8 PET H31 HAL2 0.090000 1.0080 0 13359 BQ 8 PET H32 HAL2 0.090000 1.0080 0 13360 BQ 8 PET CZ CAP 0.100000 12.0110 0 13361 BQ 8 PET C2 CL 0.630000 12.0110 0 13362 BQ 8 PET O21 OBL -0.520000 15.9990 0 13363 BQ 8 PET O22 OSL -0.340000 15.9990 0 13364 BQ 8 PET C4 CTL2 -0.050000 12.0110 0 13365 BQ 8 PET H41 HAL2 0.090000 1.0080 0 13366 BQ 8 PET H42 HAL2 0.090000 1.0080 0 13367 BQ 9 PET C1 CD 0.750000 12.0110 0 13368 BQ 9 PET O11 OB -0.550000 15.9990 0 13369 BQ 9 PET O12 OH1 -0.610000 15.9990 0 13370 BQ 9 PET CG CAP -0.030000 12.0110 0 13371 BQ 9 PET H12 H 0.440000 1.0080 0 13372 BQ 9 PET CD1 CAP -0.115000 12.0110 0 13373 BQ 9 PET HD1 HP 0.115000 1.0080 0 13374 BQ 9 PET CE1 CAP -0.115000 12.0110 0 13375 BQ 9 PET HE1 HP 0.115000 1.0080 0 13376 BQ 9 PET CD2 CAP -0.115000 12.0110 0 13377 BQ 9 PET HD2 HP 0.115000 1.0080 0 13378 BQ 9 PET CE2 CAP -0.115000 12.0110 0 13379 BQ 9 PET HE2 HP 0.115000 1.0080 0 13380 BQ 9 PET CZ CAP 0.100000 12.0110 0 13381 BQ 9 PET C2 CL 0.630000 12.0110 0 13382 BQ 9 PET O21 OBL -0.520000 15.9990 0 13383 BQ 9 PET O22 OSL -0.340000 15.9990 0 13384 BQ 9 PET C4 CTL2 -0.050000 12.0110 0 13385 BQ 9 PET H41 HAL2 0.090000 1.0080 0 13386 BQ 9 PET H42 HAL2 0.090000 1.0080 0 13387 BR 1 PET C2 CD 0.750000 12.0110 0 13388 BR 1 PET O21 OB -0.550000 15.9990 0 13389 BR 1 PET O22 OH1 -0.610000 15.9990 0 13390 BR 1 PET CZ CAP -0.030000 12.0110 0 13391 BR 1 PET H22 H 0.440000 1.0080 0 13392 BR 1 PET CD1 CAP -0.115000 12.0110 0 13393 BR 1 PET HD1 HP 0.115000 1.0080 0 13394 BR 1 PET CE1 CAP -0.115000 12.0110 0 13395 BR 1 PET HE1 HP 0.115000 1.0080 0 13396 BR 1 PET CD2 CAP -0.115000 12.0110 0 13397 BR 1 PET HD2 HP 0.115000 1.0080 0 13398 BR 1 PET CE2 CAP -0.115000 12.0110 0 13399 BR 1 PET HE2 HP 0.115000 1.0080 0 13400 BR 1 PET CG CAP 0.100000 12.0110 0 13401 BR 1 PET C1 CL 0.630000 12.0110 0 13402 BR 1 PET O11 OBL -0.520000 15.9990 0 13403 BR 1 PET O12 OSL -0.340000 15.9990 0 13404 BR 1 PET C3 CTL2 -0.050000 12.0110 0 13405 BR 1 PET H31 HAL2 0.090000 1.0080 0 13406 BR 1 PET H32 HAL2 0.090000 1.0080 0 13407 BR 2 PET CD1 CAP -0.115000 12.0110 0 13408 BR 2 PET HD1 HP 0.115000 1.0080 0 13409 BR 2 PET CE1 CAP -0.115000 12.0110 0 13410 BR 2 PET HE1 HP 0.115000 1.0080 0 13411 BR 2 PET CD2 CAP -0.115000 12.0110 0 13412 BR 2 PET HD2 HP 0.115000 1.0080 0 13413 BR 2 PET CE2 CAP -0.115000 12.0110 0 13414 BR 2 PET HE2 HP 0.115000 1.0080 0 13415 BR 2 PET CG CAP 0.100000 12.0110 0 13416 BR 2 PET C1 CL 0.630000 12.0110 0 13417 BR 2 PET O11 OBL -0.520000 15.9990 0 13418 BR 2 PET O12 OSL -0.340000 15.9990 0 13419 BR 2 PET C3 CTL2 -0.050000 12.0110 0 13420 BR 2 PET H31 HAL2 0.090000 1.0080 0 13421 BR 2 PET H32 HAL2 0.090000 1.0080 0 13422 BR 2 PET CZ CAP 0.100000 12.0110 0 13423 BR 2 PET C2 CL 0.630000 12.0110 0 13424 BR 2 PET O21 OBL -0.520000 15.9990 0 13425 BR 2 PET O22 OSL -0.340000 15.9990 0 13426 BR 2 PET C4 CTL2 -0.050000 12.0110 0 13427 BR 2 PET H41 HAL2 0.090000 1.0080 0 13428 BR 2 PET H42 HAL2 0.090000 1.0080 0 13429 BR 3 PET CD1 CAP -0.115000 12.0110 0 13430 BR 3 PET HD1 HP 0.115000 1.0080 0 13431 BR 3 PET CE1 CAP -0.115000 12.0110 0 13432 BR 3 PET HE1 HP 0.115000 1.0080 0 13433 BR 3 PET CD2 CAP -0.115000 12.0110 0 13434 BR 3 PET HD2 HP 0.115000 1.0080 0 13435 BR 3 PET CE2 CAP -0.115000 12.0110 0 13436 BR 3 PET HE2 HP 0.115000 1.0080 0 13437 BR 3 PET CG CAP 0.100000 12.0110 0 13438 BR 3 PET C1 CL 0.630000 12.0110 0 13439 BR 3 PET O11 OBL -0.520000 15.9990 0 13440 BR 3 PET O12 OSL -0.340000 15.9990 0 13441 BR 3 PET C3 CTL2 -0.050000 12.0110 0 13442 BR 3 PET H31 HAL2 0.090000 1.0080 0 13443 BR 3 PET H32 HAL2 0.090000 1.0080 0 13444 BR 3 PET CZ CAP 0.100000 12.0110 0 13445 BR 3 PET C2 CL 0.630000 12.0110 0 13446 BR 3 PET O21 OBL -0.520000 15.9990 0 13447 BR 3 PET O22 OSL -0.340000 15.9990 0 13448 BR 3 PET C4 CTL2 -0.050000 12.0110 0 13449 BR 3 PET H41 HAL2 0.090000 1.0080 0 13450 BR 3 PET H42 HAL2 0.090000 1.0080 0 13451 BR 4 PET CD1 CAP -0.115000 12.0110 0 13452 BR 4 PET HD1 HP 0.115000 1.0080 0 13453 BR 4 PET CE1 CAP -0.115000 12.0110 0 13454 BR 4 PET HE1 HP 0.115000 1.0080 0 13455 BR 4 PET CD2 CAP -0.115000 12.0110 0 13456 BR 4 PET HD2 HP 0.115000 1.0080 0 13457 BR 4 PET CE2 CAP -0.115000 12.0110 0 13458 BR 4 PET HE2 HP 0.115000 1.0080 0 13459 BR 4 PET CG CAP 0.100000 12.0110 0 13460 BR 4 PET C1 CL 0.630000 12.0110 0 13461 BR 4 PET O11 OBL -0.520000 15.9990 0 13462 BR 4 PET O12 OSL -0.340000 15.9990 0 13463 BR 4 PET C3 CTL2 -0.050000 12.0110 0 13464 BR 4 PET H31 HAL2 0.090000 1.0080 0 13465 BR 4 PET H32 HAL2 0.090000 1.0080 0 13466 BR 4 PET CZ CAP 0.100000 12.0110 0 13467 BR 4 PET C2 CL 0.630000 12.0110 0 13468 BR 4 PET O21 OBL -0.520000 15.9990 0 13469 BR 4 PET O22 OSL -0.340000 15.9990 0 13470 BR 4 PET C4 CTL2 -0.050000 12.0110 0 13471 BR 4 PET H41 HAL2 0.090000 1.0080 0 13472 BR 4 PET H42 HAL2 0.090000 1.0080 0 13473 BR 5 PET CD1 CAP -0.115000 12.0110 0 13474 BR 5 PET HD1 HP 0.115000 1.0080 0 13475 BR 5 PET CE1 CAP -0.115000 12.0110 0 13476 BR 5 PET HE1 HP 0.115000 1.0080 0 13477 BR 5 PET CD2 CAP -0.115000 12.0110 0 13478 BR 5 PET HD2 HP 0.115000 1.0080 0 13479 BR 5 PET CE2 CAP -0.115000 12.0110 0 13480 BR 5 PET HE2 HP 0.115000 1.0080 0 13481 BR 5 PET CG CAP 0.100000 12.0110 0 13482 BR 5 PET C1 CL 0.630000 12.0110 0 13483 BR 5 PET O11 OBL -0.520000 15.9990 0 13484 BR 5 PET O12 OSL -0.340000 15.9990 0 13485 BR 5 PET C3 CTL2 -0.050000 12.0110 0 13486 BR 5 PET H31 HAL2 0.090000 1.0080 0 13487 BR 5 PET H32 HAL2 0.090000 1.0080 0 13488 BR 5 PET CZ CAP 0.100000 12.0110 0 13489 BR 5 PET C2 CL 0.630000 12.0110 0 13490 BR 5 PET O21 OBL -0.520000 15.9990 0 13491 BR 5 PET O22 OSL -0.340000 15.9990 0 13492 BR 5 PET C4 CTL2 -0.050000 12.0110 0 13493 BR 5 PET H41 HAL2 0.090000 1.0080 0 13494 BR 5 PET H42 HAL2 0.090000 1.0080 0 13495 BR 6 PET CD1 CAP -0.115000 12.0110 0 13496 BR 6 PET HD1 HP 0.115000 1.0080 0 13497 BR 6 PET CE1 CAP -0.115000 12.0110 0 13498 BR 6 PET HE1 HP 0.115000 1.0080 0 13499 BR 6 PET CD2 CAP -0.115000 12.0110 0 13500 BR 6 PET HD2 HP 0.115000 1.0080 0 13501 BR 6 PET CE2 CAP -0.115000 12.0110 0 13502 BR 6 PET HE2 HP 0.115000 1.0080 0 13503 BR 6 PET CG CAP 0.100000 12.0110 0 13504 BR 6 PET C1 CL 0.630000 12.0110 0 13505 BR 6 PET O11 OBL -0.520000 15.9990 0 13506 BR 6 PET O12 OSL -0.340000 15.9990 0 13507 BR 6 PET C3 CTL2 -0.050000 12.0110 0 13508 BR 6 PET H31 HAL2 0.090000 1.0080 0 13509 BR 6 PET H32 HAL2 0.090000 1.0080 0 13510 BR 6 PET CZ CAP 0.100000 12.0110 0 13511 BR 6 PET C2 CL 0.630000 12.0110 0 13512 BR 6 PET O21 OBL -0.520000 15.9990 0 13513 BR 6 PET O22 OSL -0.340000 15.9990 0 13514 BR 6 PET C4 CTL2 -0.050000 12.0110 0 13515 BR 6 PET H41 HAL2 0.090000 1.0080 0 13516 BR 6 PET H42 HAL2 0.090000 1.0080 0 13517 BR 7 PET CD1 CAP -0.115000 12.0110 0 13518 BR 7 PET HD1 HP 0.115000 1.0080 0 13519 BR 7 PET CE1 CAP -0.115000 12.0110 0 13520 BR 7 PET HE1 HP 0.115000 1.0080 0 13521 BR 7 PET CD2 CAP -0.115000 12.0110 0 13522 BR 7 PET HD2 HP 0.115000 1.0080 0 13523 BR 7 PET CE2 CAP -0.115000 12.0110 0 13524 BR 7 PET HE2 HP 0.115000 1.0080 0 13525 BR 7 PET CG CAP 0.100000 12.0110 0 13526 BR 7 PET C1 CL 0.630000 12.0110 0 13527 BR 7 PET O11 OBL -0.520000 15.9990 0 13528 BR 7 PET O12 OSL -0.340000 15.9990 0 13529 BR 7 PET C3 CTL2 -0.050000 12.0110 0 13530 BR 7 PET H31 HAL2 0.090000 1.0080 0 13531 BR 7 PET H32 HAL2 0.090000 1.0080 0 13532 BR 7 PET CZ CAP 0.100000 12.0110 0 13533 BR 7 PET C2 CL 0.630000 12.0110 0 13534 BR 7 PET O21 OBL -0.520000 15.9990 0 13535 BR 7 PET O22 OSL -0.340000 15.9990 0 13536 BR 7 PET C4 CTL2 -0.050000 12.0110 0 13537 BR 7 PET H41 HAL2 0.090000 1.0080 0 13538 BR 7 PET H42 HAL2 0.090000 1.0080 0 13539 BR 8 PET CD1 CAP -0.115000 12.0110 0 13540 BR 8 PET HD1 HP 0.115000 1.0080 0 13541 BR 8 PET CE1 CAP -0.115000 12.0110 0 13542 BR 8 PET HE1 HP 0.115000 1.0080 0 13543 BR 8 PET CD2 CAP -0.115000 12.0110 0 13544 BR 8 PET HD2 HP 0.115000 1.0080 0 13545 BR 8 PET CE2 CAP -0.115000 12.0110 0 13546 BR 8 PET HE2 HP 0.115000 1.0080 0 13547 BR 8 PET CG CAP 0.100000 12.0110 0 13548 BR 8 PET C1 CL 0.630000 12.0110 0 13549 BR 8 PET O11 OBL -0.520000 15.9990 0 13550 BR 8 PET O12 OSL -0.340000 15.9990 0 13551 BR 8 PET C3 CTL2 -0.050000 12.0110 0 13552 BR 8 PET H31 HAL2 0.090000 1.0080 0 13553 BR 8 PET H32 HAL2 0.090000 1.0080 0 13554 BR 8 PET CZ CAP 0.100000 12.0110 0 13555 BR 8 PET C2 CL 0.630000 12.0110 0 13556 BR 8 PET O21 OBL -0.520000 15.9990 0 13557 BR 8 PET O22 OSL -0.340000 15.9990 0 13558 BR 8 PET C4 CTL2 -0.050000 12.0110 0 13559 BR 8 PET H41 HAL2 0.090000 1.0080 0 13560 BR 8 PET H42 HAL2 0.090000 1.0080 0 13561 BR 9 PET C1 CD 0.750000 12.0110 0 13562 BR 9 PET O11 OB -0.550000 15.9990 0 13563 BR 9 PET O12 OH1 -0.610000 15.9990 0 13564 BR 9 PET CG CAP -0.030000 12.0110 0 13565 BR 9 PET H12 H 0.440000 1.0080 0 13566 BR 9 PET CD1 CAP -0.115000 12.0110 0 13567 BR 9 PET HD1 HP 0.115000 1.0080 0 13568 BR 9 PET CE1 CAP -0.115000 12.0110 0 13569 BR 9 PET HE1 HP 0.115000 1.0080 0 13570 BR 9 PET CD2 CAP -0.115000 12.0110 0 13571 BR 9 PET HD2 HP 0.115000 1.0080 0 13572 BR 9 PET CE2 CAP -0.115000 12.0110 0 13573 BR 9 PET HE2 HP 0.115000 1.0080 0 13574 BR 9 PET CZ CAP 0.100000 12.0110 0 13575 BR 9 PET C2 CL 0.630000 12.0110 0 13576 BR 9 PET O21 OBL -0.520000 15.9990 0 13577 BR 9 PET O22 OSL -0.340000 15.9990 0 13578 BR 9 PET C4 CTL2 -0.050000 12.0110 0 13579 BR 9 PET H41 HAL2 0.090000 1.0080 0 13580 BR 9 PET H42 HAL2 0.090000 1.0080 0 13581 BS 1 PET C2 CD 0.750000 12.0110 0 13582 BS 1 PET O21 OB -0.550000 15.9990 0 13583 BS 1 PET O22 OH1 -0.610000 15.9990 0 13584 BS 1 PET CZ CAP -0.030000 12.0110 0 13585 BS 1 PET H22 H 0.440000 1.0080 0 13586 BS 1 PET CD1 CAP -0.115000 12.0110 0 13587 BS 1 PET HD1 HP 0.115000 1.0080 0 13588 BS 1 PET CE1 CAP -0.115000 12.0110 0 13589 BS 1 PET HE1 HP 0.115000 1.0080 0 13590 BS 1 PET CD2 CAP -0.115000 12.0110 0 13591 BS 1 PET HD2 HP 0.115000 1.0080 0 13592 BS 1 PET CE2 CAP -0.115000 12.0110 0 13593 BS 1 PET HE2 HP 0.115000 1.0080 0 13594 BS 1 PET CG CAP 0.100000 12.0110 0 13595 BS 1 PET C1 CL 0.630000 12.0110 0 13596 BS 1 PET O11 OBL -0.520000 15.9990 0 13597 BS 1 PET O12 OSL -0.340000 15.9990 0 13598 BS 1 PET C3 CTL2 -0.050000 12.0110 0 13599 BS 1 PET H31 HAL2 0.090000 1.0080 0 13600 BS 1 PET H32 HAL2 0.090000 1.0080 0 13601 BS 2 PET CD1 CAP -0.115000 12.0110 0 13602 BS 2 PET HD1 HP 0.115000 1.0080 0 13603 BS 2 PET CE1 CAP -0.115000 12.0110 0 13604 BS 2 PET HE1 HP 0.115000 1.0080 0 13605 BS 2 PET CD2 CAP -0.115000 12.0110 0 13606 BS 2 PET HD2 HP 0.115000 1.0080 0 13607 BS 2 PET CE2 CAP -0.115000 12.0110 0 13608 BS 2 PET HE2 HP 0.115000 1.0080 0 13609 BS 2 PET CG CAP 0.100000 12.0110 0 13610 BS 2 PET C1 CL 0.630000 12.0110 0 13611 BS 2 PET O11 OBL -0.520000 15.9990 0 13612 BS 2 PET O12 OSL -0.340000 15.9990 0 13613 BS 2 PET C3 CTL2 -0.050000 12.0110 0 13614 BS 2 PET H31 HAL2 0.090000 1.0080 0 13615 BS 2 PET H32 HAL2 0.090000 1.0080 0 13616 BS 2 PET CZ CAP 0.100000 12.0110 0 13617 BS 2 PET C2 CL 0.630000 12.0110 0 13618 BS 2 PET O21 OBL -0.520000 15.9990 0 13619 BS 2 PET O22 OSL -0.340000 15.9990 0 13620 BS 2 PET C4 CTL2 -0.050000 12.0110 0 13621 BS 2 PET H41 HAL2 0.090000 1.0080 0 13622 BS 2 PET H42 HAL2 0.090000 1.0080 0 13623 BS 3 PET CD1 CAP -0.115000 12.0110 0 13624 BS 3 PET HD1 HP 0.115000 1.0080 0 13625 BS 3 PET CE1 CAP -0.115000 12.0110 0 13626 BS 3 PET HE1 HP 0.115000 1.0080 0 13627 BS 3 PET CD2 CAP -0.115000 12.0110 0 13628 BS 3 PET HD2 HP 0.115000 1.0080 0 13629 BS 3 PET CE2 CAP -0.115000 12.0110 0 13630 BS 3 PET HE2 HP 0.115000 1.0080 0 13631 BS 3 PET CG CAP 0.100000 12.0110 0 13632 BS 3 PET C1 CL 0.630000 12.0110 0 13633 BS 3 PET O11 OBL -0.520000 15.9990 0 13634 BS 3 PET O12 OSL -0.340000 15.9990 0 13635 BS 3 PET C3 CTL2 -0.050000 12.0110 0 13636 BS 3 PET H31 HAL2 0.090000 1.0080 0 13637 BS 3 PET H32 HAL2 0.090000 1.0080 0 13638 BS 3 PET CZ CAP 0.100000 12.0110 0 13639 BS 3 PET C2 CL 0.630000 12.0110 0 13640 BS 3 PET O21 OBL -0.520000 15.9990 0 13641 BS 3 PET O22 OSL -0.340000 15.9990 0 13642 BS 3 PET C4 CTL2 -0.050000 12.0110 0 13643 BS 3 PET H41 HAL2 0.090000 1.0080 0 13644 BS 3 PET H42 HAL2 0.090000 1.0080 0 13645 BS 4 PET CD1 CAP -0.115000 12.0110 0 13646 BS 4 PET HD1 HP 0.115000 1.0080 0 13647 BS 4 PET CE1 CAP -0.115000 12.0110 0 13648 BS 4 PET HE1 HP 0.115000 1.0080 0 13649 BS 4 PET CD2 CAP -0.115000 12.0110 0 13650 BS 4 PET HD2 HP 0.115000 1.0080 0 13651 BS 4 PET CE2 CAP -0.115000 12.0110 0 13652 BS 4 PET HE2 HP 0.115000 1.0080 0 13653 BS 4 PET CG CAP 0.100000 12.0110 0 13654 BS 4 PET C1 CL 0.630000 12.0110 0 13655 BS 4 PET O11 OBL -0.520000 15.9990 0 13656 BS 4 PET O12 OSL -0.340000 15.9990 0 13657 BS 4 PET C3 CTL2 -0.050000 12.0110 0 13658 BS 4 PET H31 HAL2 0.090000 1.0080 0 13659 BS 4 PET H32 HAL2 0.090000 1.0080 0 13660 BS 4 PET CZ CAP 0.100000 12.0110 0 13661 BS 4 PET C2 CL 0.630000 12.0110 0 13662 BS 4 PET O21 OBL -0.520000 15.9990 0 13663 BS 4 PET O22 OSL -0.340000 15.9990 0 13664 BS 4 PET C4 CTL2 -0.050000 12.0110 0 13665 BS 4 PET H41 HAL2 0.090000 1.0080 0 13666 BS 4 PET H42 HAL2 0.090000 1.0080 0 13667 BS 5 PET CD1 CAP -0.115000 12.0110 0 13668 BS 5 PET HD1 HP 0.115000 1.0080 0 13669 BS 5 PET CE1 CAP -0.115000 12.0110 0 13670 BS 5 PET HE1 HP 0.115000 1.0080 0 13671 BS 5 PET CD2 CAP -0.115000 12.0110 0 13672 BS 5 PET HD2 HP 0.115000 1.0080 0 13673 BS 5 PET CE2 CAP -0.115000 12.0110 0 13674 BS 5 PET HE2 HP 0.115000 1.0080 0 13675 BS 5 PET CG CAP 0.100000 12.0110 0 13676 BS 5 PET C1 CL 0.630000 12.0110 0 13677 BS 5 PET O11 OBL -0.520000 15.9990 0 13678 BS 5 PET O12 OSL -0.340000 15.9990 0 13679 BS 5 PET C3 CTL2 -0.050000 12.0110 0 13680 BS 5 PET H31 HAL2 0.090000 1.0080 0 13681 BS 5 PET H32 HAL2 0.090000 1.0080 0 13682 BS 5 PET CZ CAP 0.100000 12.0110 0 13683 BS 5 PET C2 CL 0.630000 12.0110 0 13684 BS 5 PET O21 OBL -0.520000 15.9990 0 13685 BS 5 PET O22 OSL -0.340000 15.9990 0 13686 BS 5 PET C4 CTL2 -0.050000 12.0110 0 13687 BS 5 PET H41 HAL2 0.090000 1.0080 0 13688 BS 5 PET H42 HAL2 0.090000 1.0080 0 13689 BS 6 PET CD1 CAP -0.115000 12.0110 0 13690 BS 6 PET HD1 HP 0.115000 1.0080 0 13691 BS 6 PET CE1 CAP -0.115000 12.0110 0 13692 BS 6 PET HE1 HP 0.115000 1.0080 0 13693 BS 6 PET CD2 CAP -0.115000 12.0110 0 13694 BS 6 PET HD2 HP 0.115000 1.0080 0 13695 BS 6 PET CE2 CAP -0.115000 12.0110 0 13696 BS 6 PET HE2 HP 0.115000 1.0080 0 13697 BS 6 PET CG CAP 0.100000 12.0110 0 13698 BS 6 PET C1 CL 0.630000 12.0110 0 13699 BS 6 PET O11 OBL -0.520000 15.9990 0 13700 BS 6 PET O12 OSL -0.340000 15.9990 0 13701 BS 6 PET C3 CTL2 -0.050000 12.0110 0 13702 BS 6 PET H31 HAL2 0.090000 1.0080 0 13703 BS 6 PET H32 HAL2 0.090000 1.0080 0 13704 BS 6 PET CZ CAP 0.100000 12.0110 0 13705 BS 6 PET C2 CL 0.630000 12.0110 0 13706 BS 6 PET O21 OBL -0.520000 15.9990 0 13707 BS 6 PET O22 OSL -0.340000 15.9990 0 13708 BS 6 PET C4 CTL2 -0.050000 12.0110 0 13709 BS 6 PET H41 HAL2 0.090000 1.0080 0 13710 BS 6 PET H42 HAL2 0.090000 1.0080 0 13711 BS 7 PET CD1 CAP -0.115000 12.0110 0 13712 BS 7 PET HD1 HP 0.115000 1.0080 0 13713 BS 7 PET CE1 CAP -0.115000 12.0110 0 13714 BS 7 PET HE1 HP 0.115000 1.0080 0 13715 BS 7 PET CD2 CAP -0.115000 12.0110 0 13716 BS 7 PET HD2 HP 0.115000 1.0080 0 13717 BS 7 PET CE2 CAP -0.115000 12.0110 0 13718 BS 7 PET HE2 HP 0.115000 1.0080 0 13719 BS 7 PET CG CAP 0.100000 12.0110 0 13720 BS 7 PET C1 CL 0.630000 12.0110 0 13721 BS 7 PET O11 OBL -0.520000 15.9990 0 13722 BS 7 PET O12 OSL -0.340000 15.9990 0 13723 BS 7 PET C3 CTL2 -0.050000 12.0110 0 13724 BS 7 PET H31 HAL2 0.090000 1.0080 0 13725 BS 7 PET H32 HAL2 0.090000 1.0080 0 13726 BS 7 PET CZ CAP 0.100000 12.0110 0 13727 BS 7 PET C2 CL 0.630000 12.0110 0 13728 BS 7 PET O21 OBL -0.520000 15.9990 0 13729 BS 7 PET O22 OSL -0.340000 15.9990 0 13730 BS 7 PET C4 CTL2 -0.050000 12.0110 0 13731 BS 7 PET H41 HAL2 0.090000 1.0080 0 13732 BS 7 PET H42 HAL2 0.090000 1.0080 0 13733 BS 8 PET CD1 CAP -0.115000 12.0110 0 13734 BS 8 PET HD1 HP 0.115000 1.0080 0 13735 BS 8 PET CE1 CAP -0.115000 12.0110 0 13736 BS 8 PET HE1 HP 0.115000 1.0080 0 13737 BS 8 PET CD2 CAP -0.115000 12.0110 0 13738 BS 8 PET HD2 HP 0.115000 1.0080 0 13739 BS 8 PET CE2 CAP -0.115000 12.0110 0 13740 BS 8 PET HE2 HP 0.115000 1.0080 0 13741 BS 8 PET CG CAP 0.100000 12.0110 0 13742 BS 8 PET C1 CL 0.630000 12.0110 0 13743 BS 8 PET O11 OBL -0.520000 15.9990 0 13744 BS 8 PET O12 OSL -0.340000 15.9990 0 13745 BS 8 PET C3 CTL2 -0.050000 12.0110 0 13746 BS 8 PET H31 HAL2 0.090000 1.0080 0 13747 BS 8 PET H32 HAL2 0.090000 1.0080 0 13748 BS 8 PET CZ CAP 0.100000 12.0110 0 13749 BS 8 PET C2 CL 0.630000 12.0110 0 13750 BS 8 PET O21 OBL -0.520000 15.9990 0 13751 BS 8 PET O22 OSL -0.340000 15.9990 0 13752 BS 8 PET C4 CTL2 -0.050000 12.0110 0 13753 BS 8 PET H41 HAL2 0.090000 1.0080 0 13754 BS 8 PET H42 HAL2 0.090000 1.0080 0 13755 BS 9 PET C1 CD 0.750000 12.0110 0 13756 BS 9 PET O11 OB -0.550000 15.9990 0 13757 BS 9 PET O12 OH1 -0.610000 15.9990 0 13758 BS 9 PET CG CAP -0.030000 12.0110 0 13759 BS 9 PET H12 H 0.440000 1.0080 0 13760 BS 9 PET CD1 CAP -0.115000 12.0110 0 13761 BS 9 PET HD1 HP 0.115000 1.0080 0 13762 BS 9 PET CE1 CAP -0.115000 12.0110 0 13763 BS 9 PET HE1 HP 0.115000 1.0080 0 13764 BS 9 PET CD2 CAP -0.115000 12.0110 0 13765 BS 9 PET HD2 HP 0.115000 1.0080 0 13766 BS 9 PET CE2 CAP -0.115000 12.0110 0 13767 BS 9 PET HE2 HP 0.115000 1.0080 0 13768 BS 9 PET CZ CAP 0.100000 12.0110 0 13769 BS 9 PET C2 CL 0.630000 12.0110 0 13770 BS 9 PET O21 OBL -0.520000 15.9990 0 13771 BS 9 PET O22 OSL -0.340000 15.9990 0 13772 BS 9 PET C4 CTL2 -0.050000 12.0110 0 13773 BS 9 PET H41 HAL2 0.090000 1.0080 0 13774 BS 9 PET H42 HAL2 0.090000 1.0080 0 13775 BT 1 PET C2 CD 0.750000 12.0110 0 13776 BT 1 PET O21 OB -0.550000 15.9990 0 13777 BT 1 PET O22 OH1 -0.610000 15.9990 0 13778 BT 1 PET CZ CAP -0.030000 12.0110 0 13779 BT 1 PET H22 H 0.440000 1.0080 0 13780 BT 1 PET CD1 CAP -0.115000 12.0110 0 13781 BT 1 PET HD1 HP 0.115000 1.0080 0 13782 BT 1 PET CE1 CAP -0.115000 12.0110 0 13783 BT 1 PET HE1 HP 0.115000 1.0080 0 13784 BT 1 PET CD2 CAP -0.115000 12.0110 0 13785 BT 1 PET HD2 HP 0.115000 1.0080 0 13786 BT 1 PET CE2 CAP -0.115000 12.0110 0 13787 BT 1 PET HE2 HP 0.115000 1.0080 0 13788 BT 1 PET CG CAP 0.100000 12.0110 0 13789 BT 1 PET C1 CL 0.630000 12.0110 0 13790 BT 1 PET O11 OBL -0.520000 15.9990 0 13791 BT 1 PET O12 OSL -0.340000 15.9990 0 13792 BT 1 PET C3 CTL2 -0.050000 12.0110 0 13793 BT 1 PET H31 HAL2 0.090000 1.0080 0 13794 BT 1 PET H32 HAL2 0.090000 1.0080 0 13795 BT 2 PET CD1 CAP -0.115000 12.0110 0 13796 BT 2 PET HD1 HP 0.115000 1.0080 0 13797 BT 2 PET CE1 CAP -0.115000 12.0110 0 13798 BT 2 PET HE1 HP 0.115000 1.0080 0 13799 BT 2 PET CD2 CAP -0.115000 12.0110 0 13800 BT 2 PET HD2 HP 0.115000 1.0080 0 13801 BT 2 PET CE2 CAP -0.115000 12.0110 0 13802 BT 2 PET HE2 HP 0.115000 1.0080 0 13803 BT 2 PET CG CAP 0.100000 12.0110 0 13804 BT 2 PET C1 CL 0.630000 12.0110 0 13805 BT 2 PET O11 OBL -0.520000 15.9990 0 13806 BT 2 PET O12 OSL -0.340000 15.9990 0 13807 BT 2 PET C3 CTL2 -0.050000 12.0110 0 13808 BT 2 PET H31 HAL2 0.090000 1.0080 0 13809 BT 2 PET H32 HAL2 0.090000 1.0080 0 13810 BT 2 PET CZ CAP 0.100000 12.0110 0 13811 BT 2 PET C2 CL 0.630000 12.0110 0 13812 BT 2 PET O21 OBL -0.520000 15.9990 0 13813 BT 2 PET O22 OSL -0.340000 15.9990 0 13814 BT 2 PET C4 CTL2 -0.050000 12.0110 0 13815 BT 2 PET H41 HAL2 0.090000 1.0080 0 13816 BT 2 PET H42 HAL2 0.090000 1.0080 0 13817 BT 3 PET CD1 CAP -0.115000 12.0110 0 13818 BT 3 PET HD1 HP 0.115000 1.0080 0 13819 BT 3 PET CE1 CAP -0.115000 12.0110 0 13820 BT 3 PET HE1 HP 0.115000 1.0080 0 13821 BT 3 PET CD2 CAP -0.115000 12.0110 0 13822 BT 3 PET HD2 HP 0.115000 1.0080 0 13823 BT 3 PET CE2 CAP -0.115000 12.0110 0 13824 BT 3 PET HE2 HP 0.115000 1.0080 0 13825 BT 3 PET CG CAP 0.100000 12.0110 0 13826 BT 3 PET C1 CL 0.630000 12.0110 0 13827 BT 3 PET O11 OBL -0.520000 15.9990 0 13828 BT 3 PET O12 OSL -0.340000 15.9990 0 13829 BT 3 PET C3 CTL2 -0.050000 12.0110 0 13830 BT 3 PET H31 HAL2 0.090000 1.0080 0 13831 BT 3 PET H32 HAL2 0.090000 1.0080 0 13832 BT 3 PET CZ CAP 0.100000 12.0110 0 13833 BT 3 PET C2 CL 0.630000 12.0110 0 13834 BT 3 PET O21 OBL -0.520000 15.9990 0 13835 BT 3 PET O22 OSL -0.340000 15.9990 0 13836 BT 3 PET C4 CTL2 -0.050000 12.0110 0 13837 BT 3 PET H41 HAL2 0.090000 1.0080 0 13838 BT 3 PET H42 HAL2 0.090000 1.0080 0 13839 BT 4 PET CD1 CAP -0.115000 12.0110 0 13840 BT 4 PET HD1 HP 0.115000 1.0080 0 13841 BT 4 PET CE1 CAP -0.115000 12.0110 0 13842 BT 4 PET HE1 HP 0.115000 1.0080 0 13843 BT 4 PET CD2 CAP -0.115000 12.0110 0 13844 BT 4 PET HD2 HP 0.115000 1.0080 0 13845 BT 4 PET CE2 CAP -0.115000 12.0110 0 13846 BT 4 PET HE2 HP 0.115000 1.0080 0 13847 BT 4 PET CG CAP 0.100000 12.0110 0 13848 BT 4 PET C1 CL 0.630000 12.0110 0 13849 BT 4 PET O11 OBL -0.520000 15.9990 0 13850 BT 4 PET O12 OSL -0.340000 15.9990 0 13851 BT 4 PET C3 CTL2 -0.050000 12.0110 0 13852 BT 4 PET H31 HAL2 0.090000 1.0080 0 13853 BT 4 PET H32 HAL2 0.090000 1.0080 0 13854 BT 4 PET CZ CAP 0.100000 12.0110 0 13855 BT 4 PET C2 CL 0.630000 12.0110 0 13856 BT 4 PET O21 OBL -0.520000 15.9990 0 13857 BT 4 PET O22 OSL -0.340000 15.9990 0 13858 BT 4 PET C4 CTL2 -0.050000 12.0110 0 13859 BT 4 PET H41 HAL2 0.090000 1.0080 0 13860 BT 4 PET H42 HAL2 0.090000 1.0080 0 13861 BT 5 PET CD1 CAP -0.115000 12.0110 0 13862 BT 5 PET HD1 HP 0.115000 1.0080 0 13863 BT 5 PET CE1 CAP -0.115000 12.0110 0 13864 BT 5 PET HE1 HP 0.115000 1.0080 0 13865 BT 5 PET CD2 CAP -0.115000 12.0110 0 13866 BT 5 PET HD2 HP 0.115000 1.0080 0 13867 BT 5 PET CE2 CAP -0.115000 12.0110 0 13868 BT 5 PET HE2 HP 0.115000 1.0080 0 13869 BT 5 PET CG CAP 0.100000 12.0110 0 13870 BT 5 PET C1 CL 0.630000 12.0110 0 13871 BT 5 PET O11 OBL -0.520000 15.9990 0 13872 BT 5 PET O12 OSL -0.340000 15.9990 0 13873 BT 5 PET C3 CTL2 -0.050000 12.0110 0 13874 BT 5 PET H31 HAL2 0.090000 1.0080 0 13875 BT 5 PET H32 HAL2 0.090000 1.0080 0 13876 BT 5 PET CZ CAP 0.100000 12.0110 0 13877 BT 5 PET C2 CL 0.630000 12.0110 0 13878 BT 5 PET O21 OBL -0.520000 15.9990 0 13879 BT 5 PET O22 OSL -0.340000 15.9990 0 13880 BT 5 PET C4 CTL2 -0.050000 12.0110 0 13881 BT 5 PET H41 HAL2 0.090000 1.0080 0 13882 BT 5 PET H42 HAL2 0.090000 1.0080 0 13883 BT 6 PET CD1 CAP -0.115000 12.0110 0 13884 BT 6 PET HD1 HP 0.115000 1.0080 0 13885 BT 6 PET CE1 CAP -0.115000 12.0110 0 13886 BT 6 PET HE1 HP 0.115000 1.0080 0 13887 BT 6 PET CD2 CAP -0.115000 12.0110 0 13888 BT 6 PET HD2 HP 0.115000 1.0080 0 13889 BT 6 PET CE2 CAP -0.115000 12.0110 0 13890 BT 6 PET HE2 HP 0.115000 1.0080 0 13891 BT 6 PET CG CAP 0.100000 12.0110 0 13892 BT 6 PET C1 CL 0.630000 12.0110 0 13893 BT 6 PET O11 OBL -0.520000 15.9990 0 13894 BT 6 PET O12 OSL -0.340000 15.9990 0 13895 BT 6 PET C3 CTL2 -0.050000 12.0110 0 13896 BT 6 PET H31 HAL2 0.090000 1.0080 0 13897 BT 6 PET H32 HAL2 0.090000 1.0080 0 13898 BT 6 PET CZ CAP 0.100000 12.0110 0 13899 BT 6 PET C2 CL 0.630000 12.0110 0 13900 BT 6 PET O21 OBL -0.520000 15.9990 0 13901 BT 6 PET O22 OSL -0.340000 15.9990 0 13902 BT 6 PET C4 CTL2 -0.050000 12.0110 0 13903 BT 6 PET H41 HAL2 0.090000 1.0080 0 13904 BT 6 PET H42 HAL2 0.090000 1.0080 0 13905 BT 7 PET CD1 CAP -0.115000 12.0110 0 13906 BT 7 PET HD1 HP 0.115000 1.0080 0 13907 BT 7 PET CE1 CAP -0.115000 12.0110 0 13908 BT 7 PET HE1 HP 0.115000 1.0080 0 13909 BT 7 PET CD2 CAP -0.115000 12.0110 0 13910 BT 7 PET HD2 HP 0.115000 1.0080 0 13911 BT 7 PET CE2 CAP -0.115000 12.0110 0 13912 BT 7 PET HE2 HP 0.115000 1.0080 0 13913 BT 7 PET CG CAP 0.100000 12.0110 0 13914 BT 7 PET C1 CL 0.630000 12.0110 0 13915 BT 7 PET O11 OBL -0.520000 15.9990 0 13916 BT 7 PET O12 OSL -0.340000 15.9990 0 13917 BT 7 PET C3 CTL2 -0.050000 12.0110 0 13918 BT 7 PET H31 HAL2 0.090000 1.0080 0 13919 BT 7 PET H32 HAL2 0.090000 1.0080 0 13920 BT 7 PET CZ CAP 0.100000 12.0110 0 13921 BT 7 PET C2 CL 0.630000 12.0110 0 13922 BT 7 PET O21 OBL -0.520000 15.9990 0 13923 BT 7 PET O22 OSL -0.340000 15.9990 0 13924 BT 7 PET C4 CTL2 -0.050000 12.0110 0 13925 BT 7 PET H41 HAL2 0.090000 1.0080 0 13926 BT 7 PET H42 HAL2 0.090000 1.0080 0 13927 BT 8 PET CD1 CAP -0.115000 12.0110 0 13928 BT 8 PET HD1 HP 0.115000 1.0080 0 13929 BT 8 PET CE1 CAP -0.115000 12.0110 0 13930 BT 8 PET HE1 HP 0.115000 1.0080 0 13931 BT 8 PET CD2 CAP -0.115000 12.0110 0 13932 BT 8 PET HD2 HP 0.115000 1.0080 0 13933 BT 8 PET CE2 CAP -0.115000 12.0110 0 13934 BT 8 PET HE2 HP 0.115000 1.0080 0 13935 BT 8 PET CG CAP 0.100000 12.0110 0 13936 BT 8 PET C1 CL 0.630000 12.0110 0 13937 BT 8 PET O11 OBL -0.520000 15.9990 0 13938 BT 8 PET O12 OSL -0.340000 15.9990 0 13939 BT 8 PET C3 CTL2 -0.050000 12.0110 0 13940 BT 8 PET H31 HAL2 0.090000 1.0080 0 13941 BT 8 PET H32 HAL2 0.090000 1.0080 0 13942 BT 8 PET CZ CAP 0.100000 12.0110 0 13943 BT 8 PET C2 CL 0.630000 12.0110 0 13944 BT 8 PET O21 OBL -0.520000 15.9990 0 13945 BT 8 PET O22 OSL -0.340000 15.9990 0 13946 BT 8 PET C4 CTL2 -0.050000 12.0110 0 13947 BT 8 PET H41 HAL2 0.090000 1.0080 0 13948 BT 8 PET H42 HAL2 0.090000 1.0080 0 13949 BT 9 PET C1 CD 0.750000 12.0110 0 13950 BT 9 PET O11 OB -0.550000 15.9990 0 13951 BT 9 PET O12 OH1 -0.610000 15.9990 0 13952 BT 9 PET CG CAP -0.030000 12.0110 0 13953 BT 9 PET H12 H 0.440000 1.0080 0 13954 BT 9 PET CD1 CAP -0.115000 12.0110 0 13955 BT 9 PET HD1 HP 0.115000 1.0080 0 13956 BT 9 PET CE1 CAP -0.115000 12.0110 0 13957 BT 9 PET HE1 HP 0.115000 1.0080 0 13958 BT 9 PET CD2 CAP -0.115000 12.0110 0 13959 BT 9 PET HD2 HP 0.115000 1.0080 0 13960 BT 9 PET CE2 CAP -0.115000 12.0110 0 13961 BT 9 PET HE2 HP 0.115000 1.0080 0 13962 BT 9 PET CZ CAP 0.100000 12.0110 0 13963 BT 9 PET C2 CL 0.630000 12.0110 0 13964 BT 9 PET O21 OBL -0.520000 15.9990 0 13965 BT 9 PET O22 OSL -0.340000 15.9990 0 13966 BT 9 PET C4 CTL2 -0.050000 12.0110 0 13967 BT 9 PET H41 HAL2 0.090000 1.0080 0 13968 BT 9 PET H42 HAL2 0.090000 1.0080 0 13969 BU 1 PET C2 CD 0.750000 12.0110 0 13970 BU 1 PET O21 OB -0.550000 15.9990 0 13971 BU 1 PET O22 OH1 -0.610000 15.9990 0 13972 BU 1 PET CZ CAP -0.030000 12.0110 0 13973 BU 1 PET H22 H 0.440000 1.0080 0 13974 BU 1 PET CD1 CAP -0.115000 12.0110 0 13975 BU 1 PET HD1 HP 0.115000 1.0080 0 13976 BU 1 PET CE1 CAP -0.115000 12.0110 0 13977 BU 1 PET HE1 HP 0.115000 1.0080 0 13978 BU 1 PET CD2 CAP -0.115000 12.0110 0 13979 BU 1 PET HD2 HP 0.115000 1.0080 0 13980 BU 1 PET CE2 CAP -0.115000 12.0110 0 13981 BU 1 PET HE2 HP 0.115000 1.0080 0 13982 BU 1 PET CG CAP 0.100000 12.0110 0 13983 BU 1 PET C1 CL 0.630000 12.0110 0 13984 BU 1 PET O11 OBL -0.520000 15.9990 0 13985 BU 1 PET O12 OSL -0.340000 15.9990 0 13986 BU 1 PET C3 CTL2 -0.050000 12.0110 0 13987 BU 1 PET H31 HAL2 0.090000 1.0080 0 13988 BU 1 PET H32 HAL2 0.090000 1.0080 0 13989 BU 2 PET CD1 CAP -0.115000 12.0110 0 13990 BU 2 PET HD1 HP 0.115000 1.0080 0 13991 BU 2 PET CE1 CAP -0.115000 12.0110 0 13992 BU 2 PET HE1 HP 0.115000 1.0080 0 13993 BU 2 PET CD2 CAP -0.115000 12.0110 0 13994 BU 2 PET HD2 HP 0.115000 1.0080 0 13995 BU 2 PET CE2 CAP -0.115000 12.0110 0 13996 BU 2 PET HE2 HP 0.115000 1.0080 0 13997 BU 2 PET CG CAP 0.100000 12.0110 0 13998 BU 2 PET C1 CL 0.630000 12.0110 0 13999 BU 2 PET O11 OBL -0.520000 15.9990 0 14000 BU 2 PET O12 OSL -0.340000 15.9990 0 14001 BU 2 PET C3 CTL2 -0.050000 12.0110 0 14002 BU 2 PET H31 HAL2 0.090000 1.0080 0 14003 BU 2 PET H32 HAL2 0.090000 1.0080 0 14004 BU 2 PET CZ CAP 0.100000 12.0110 0 14005 BU 2 PET C2 CL 0.630000 12.0110 0 14006 BU 2 PET O21 OBL -0.520000 15.9990 0 14007 BU 2 PET O22 OSL -0.340000 15.9990 0 14008 BU 2 PET C4 CTL2 -0.050000 12.0110 0 14009 BU 2 PET H41 HAL2 0.090000 1.0080 0 14010 BU 2 PET H42 HAL2 0.090000 1.0080 0 14011 BU 3 PET CD1 CAP -0.115000 12.0110 0 14012 BU 3 PET HD1 HP 0.115000 1.0080 0 14013 BU 3 PET CE1 CAP -0.115000 12.0110 0 14014 BU 3 PET HE1 HP 0.115000 1.0080 0 14015 BU 3 PET CD2 CAP -0.115000 12.0110 0 14016 BU 3 PET HD2 HP 0.115000 1.0080 0 14017 BU 3 PET CE2 CAP -0.115000 12.0110 0 14018 BU 3 PET HE2 HP 0.115000 1.0080 0 14019 BU 3 PET CG CAP 0.100000 12.0110 0 14020 BU 3 PET C1 CL 0.630000 12.0110 0 14021 BU 3 PET O11 OBL -0.520000 15.9990 0 14022 BU 3 PET O12 OSL -0.340000 15.9990 0 14023 BU 3 PET C3 CTL2 -0.050000 12.0110 0 14024 BU 3 PET H31 HAL2 0.090000 1.0080 0 14025 BU 3 PET H32 HAL2 0.090000 1.0080 0 14026 BU 3 PET CZ CAP 0.100000 12.0110 0 14027 BU 3 PET C2 CL 0.630000 12.0110 0 14028 BU 3 PET O21 OBL -0.520000 15.9990 0 14029 BU 3 PET O22 OSL -0.340000 15.9990 0 14030 BU 3 PET C4 CTL2 -0.050000 12.0110 0 14031 BU 3 PET H41 HAL2 0.090000 1.0080 0 14032 BU 3 PET H42 HAL2 0.090000 1.0080 0 14033 BU 4 PET CD1 CAP -0.115000 12.0110 0 14034 BU 4 PET HD1 HP 0.115000 1.0080 0 14035 BU 4 PET CE1 CAP -0.115000 12.0110 0 14036 BU 4 PET HE1 HP 0.115000 1.0080 0 14037 BU 4 PET CD2 CAP -0.115000 12.0110 0 14038 BU 4 PET HD2 HP 0.115000 1.0080 0 14039 BU 4 PET CE2 CAP -0.115000 12.0110 0 14040 BU 4 PET HE2 HP 0.115000 1.0080 0 14041 BU 4 PET CG CAP 0.100000 12.0110 0 14042 BU 4 PET C1 CL 0.630000 12.0110 0 14043 BU 4 PET O11 OBL -0.520000 15.9990 0 14044 BU 4 PET O12 OSL -0.340000 15.9990 0 14045 BU 4 PET C3 CTL2 -0.050000 12.0110 0 14046 BU 4 PET H31 HAL2 0.090000 1.0080 0 14047 BU 4 PET H32 HAL2 0.090000 1.0080 0 14048 BU 4 PET CZ CAP 0.100000 12.0110 0 14049 BU 4 PET C2 CL 0.630000 12.0110 0 14050 BU 4 PET O21 OBL -0.520000 15.9990 0 14051 BU 4 PET O22 OSL -0.340000 15.9990 0 14052 BU 4 PET C4 CTL2 -0.050000 12.0110 0 14053 BU 4 PET H41 HAL2 0.090000 1.0080 0 14054 BU 4 PET H42 HAL2 0.090000 1.0080 0 14055 BU 5 PET CD1 CAP -0.115000 12.0110 0 14056 BU 5 PET HD1 HP 0.115000 1.0080 0 14057 BU 5 PET CE1 CAP -0.115000 12.0110 0 14058 BU 5 PET HE1 HP 0.115000 1.0080 0 14059 BU 5 PET CD2 CAP -0.115000 12.0110 0 14060 BU 5 PET HD2 HP 0.115000 1.0080 0 14061 BU 5 PET CE2 CAP -0.115000 12.0110 0 14062 BU 5 PET HE2 HP 0.115000 1.0080 0 14063 BU 5 PET CG CAP 0.100000 12.0110 0 14064 BU 5 PET C1 CL 0.630000 12.0110 0 14065 BU 5 PET O11 OBL -0.520000 15.9990 0 14066 BU 5 PET O12 OSL -0.340000 15.9990 0 14067 BU 5 PET C3 CTL2 -0.050000 12.0110 0 14068 BU 5 PET H31 HAL2 0.090000 1.0080 0 14069 BU 5 PET H32 HAL2 0.090000 1.0080 0 14070 BU 5 PET CZ CAP 0.100000 12.0110 0 14071 BU 5 PET C2 CL 0.630000 12.0110 0 14072 BU 5 PET O21 OBL -0.520000 15.9990 0 14073 BU 5 PET O22 OSL -0.340000 15.9990 0 14074 BU 5 PET C4 CTL2 -0.050000 12.0110 0 14075 BU 5 PET H41 HAL2 0.090000 1.0080 0 14076 BU 5 PET H42 HAL2 0.090000 1.0080 0 14077 BU 6 PET CD1 CAP -0.115000 12.0110 0 14078 BU 6 PET HD1 HP 0.115000 1.0080 0 14079 BU 6 PET CE1 CAP -0.115000 12.0110 0 14080 BU 6 PET HE1 HP 0.115000 1.0080 0 14081 BU 6 PET CD2 CAP -0.115000 12.0110 0 14082 BU 6 PET HD2 HP 0.115000 1.0080 0 14083 BU 6 PET CE2 CAP -0.115000 12.0110 0 14084 BU 6 PET HE2 HP 0.115000 1.0080 0 14085 BU 6 PET CG CAP 0.100000 12.0110 0 14086 BU 6 PET C1 CL 0.630000 12.0110 0 14087 BU 6 PET O11 OBL -0.520000 15.9990 0 14088 BU 6 PET O12 OSL -0.340000 15.9990 0 14089 BU 6 PET C3 CTL2 -0.050000 12.0110 0 14090 BU 6 PET H31 HAL2 0.090000 1.0080 0 14091 BU 6 PET H32 HAL2 0.090000 1.0080 0 14092 BU 6 PET CZ CAP 0.100000 12.0110 0 14093 BU 6 PET C2 CL 0.630000 12.0110 0 14094 BU 6 PET O21 OBL -0.520000 15.9990 0 14095 BU 6 PET O22 OSL -0.340000 15.9990 0 14096 BU 6 PET C4 CTL2 -0.050000 12.0110 0 14097 BU 6 PET H41 HAL2 0.090000 1.0080 0 14098 BU 6 PET H42 HAL2 0.090000 1.0080 0 14099 BU 7 PET CD1 CAP -0.115000 12.0110 0 14100 BU 7 PET HD1 HP 0.115000 1.0080 0 14101 BU 7 PET CE1 CAP -0.115000 12.0110 0 14102 BU 7 PET HE1 HP 0.115000 1.0080 0 14103 BU 7 PET CD2 CAP -0.115000 12.0110 0 14104 BU 7 PET HD2 HP 0.115000 1.0080 0 14105 BU 7 PET CE2 CAP -0.115000 12.0110 0 14106 BU 7 PET HE2 HP 0.115000 1.0080 0 14107 BU 7 PET CG CAP 0.100000 12.0110 0 14108 BU 7 PET C1 CL 0.630000 12.0110 0 14109 BU 7 PET O11 OBL -0.520000 15.9990 0 14110 BU 7 PET O12 OSL -0.340000 15.9990 0 14111 BU 7 PET C3 CTL2 -0.050000 12.0110 0 14112 BU 7 PET H31 HAL2 0.090000 1.0080 0 14113 BU 7 PET H32 HAL2 0.090000 1.0080 0 14114 BU 7 PET CZ CAP 0.100000 12.0110 0 14115 BU 7 PET C2 CL 0.630000 12.0110 0 14116 BU 7 PET O21 OBL -0.520000 15.9990 0 14117 BU 7 PET O22 OSL -0.340000 15.9990 0 14118 BU 7 PET C4 CTL2 -0.050000 12.0110 0 14119 BU 7 PET H41 HAL2 0.090000 1.0080 0 14120 BU 7 PET H42 HAL2 0.090000 1.0080 0 14121 BU 8 PET CD1 CAP -0.115000 12.0110 0 14122 BU 8 PET HD1 HP 0.115000 1.0080 0 14123 BU 8 PET CE1 CAP -0.115000 12.0110 0 14124 BU 8 PET HE1 HP 0.115000 1.0080 0 14125 BU 8 PET CD2 CAP -0.115000 12.0110 0 14126 BU 8 PET HD2 HP 0.115000 1.0080 0 14127 BU 8 PET CE2 CAP -0.115000 12.0110 0 14128 BU 8 PET HE2 HP 0.115000 1.0080 0 14129 BU 8 PET CG CAP 0.100000 12.0110 0 14130 BU 8 PET C1 CL 0.630000 12.0110 0 14131 BU 8 PET O11 OBL -0.520000 15.9990 0 14132 BU 8 PET O12 OSL -0.340000 15.9990 0 14133 BU 8 PET C3 CTL2 -0.050000 12.0110 0 14134 BU 8 PET H31 HAL2 0.090000 1.0080 0 14135 BU 8 PET H32 HAL2 0.090000 1.0080 0 14136 BU 8 PET CZ CAP 0.100000 12.0110 0 14137 BU 8 PET C2 CL 0.630000 12.0110 0 14138 BU 8 PET O21 OBL -0.520000 15.9990 0 14139 BU 8 PET O22 OSL -0.340000 15.9990 0 14140 BU 8 PET C4 CTL2 -0.050000 12.0110 0 14141 BU 8 PET H41 HAL2 0.090000 1.0080 0 14142 BU 8 PET H42 HAL2 0.090000 1.0080 0 14143 BU 9 PET C1 CD 0.750000 12.0110 0 14144 BU 9 PET O11 OB -0.550000 15.9990 0 14145 BU 9 PET O12 OH1 -0.610000 15.9990 0 14146 BU 9 PET CG CAP -0.030000 12.0110 0 14147 BU 9 PET H12 H 0.440000 1.0080 0 14148 BU 9 PET CD1 CAP -0.115000 12.0110 0 14149 BU 9 PET HD1 HP 0.115000 1.0080 0 14150 BU 9 PET CE1 CAP -0.115000 12.0110 0 14151 BU 9 PET HE1 HP 0.115000 1.0080 0 14152 BU 9 PET CD2 CAP -0.115000 12.0110 0 14153 BU 9 PET HD2 HP 0.115000 1.0080 0 14154 BU 9 PET CE2 CAP -0.115000 12.0110 0 14155 BU 9 PET HE2 HP 0.115000 1.0080 0 14156 BU 9 PET CZ CAP 0.100000 12.0110 0 14157 BU 9 PET C2 CL 0.630000 12.0110 0 14158 BU 9 PET O21 OBL -0.520000 15.9990 0 14159 BU 9 PET O22 OSL -0.340000 15.9990 0 14160 BU 9 PET C4 CTL2 -0.050000 12.0110 0 14161 BU 9 PET H41 HAL2 0.090000 1.0080 0 14162 BU 9 PET H42 HAL2 0.090000 1.0080 0 14163 BV 1 PET C2 CD 0.750000 12.0110 0 14164 BV 1 PET O21 OB -0.550000 15.9990 0 14165 BV 1 PET O22 OH1 -0.610000 15.9990 0 14166 BV 1 PET CZ CAP -0.030000 12.0110 0 14167 BV 1 PET H22 H 0.440000 1.0080 0 14168 BV 1 PET CD1 CAP -0.115000 12.0110 0 14169 BV 1 PET HD1 HP 0.115000 1.0080 0 14170 BV 1 PET CE1 CAP -0.115000 12.0110 0 14171 BV 1 PET HE1 HP 0.115000 1.0080 0 14172 BV 1 PET CD2 CAP -0.115000 12.0110 0 14173 BV 1 PET HD2 HP 0.115000 1.0080 0 14174 BV 1 PET CE2 CAP -0.115000 12.0110 0 14175 BV 1 PET HE2 HP 0.115000 1.0080 0 14176 BV 1 PET CG CAP 0.100000 12.0110 0 14177 BV 1 PET C1 CL 0.630000 12.0110 0 14178 BV 1 PET O11 OBL -0.520000 15.9990 0 14179 BV 1 PET O12 OSL -0.340000 15.9990 0 14180 BV 1 PET C3 CTL2 -0.050000 12.0110 0 14181 BV 1 PET H31 HAL2 0.090000 1.0080 0 14182 BV 1 PET H32 HAL2 0.090000 1.0080 0 14183 BV 2 PET CD1 CAP -0.115000 12.0110 0 14184 BV 2 PET HD1 HP 0.115000 1.0080 0 14185 BV 2 PET CE1 CAP -0.115000 12.0110 0 14186 BV 2 PET HE1 HP 0.115000 1.0080 0 14187 BV 2 PET CD2 CAP -0.115000 12.0110 0 14188 BV 2 PET HD2 HP 0.115000 1.0080 0 14189 BV 2 PET CE2 CAP -0.115000 12.0110 0 14190 BV 2 PET HE2 HP 0.115000 1.0080 0 14191 BV 2 PET CG CAP 0.100000 12.0110 0 14192 BV 2 PET C1 CL 0.630000 12.0110 0 14193 BV 2 PET O11 OBL -0.520000 15.9990 0 14194 BV 2 PET O12 OSL -0.340000 15.9990 0 14195 BV 2 PET C3 CTL2 -0.050000 12.0110 0 14196 BV 2 PET H31 HAL2 0.090000 1.0080 0 14197 BV 2 PET H32 HAL2 0.090000 1.0080 0 14198 BV 2 PET CZ CAP 0.100000 12.0110 0 14199 BV 2 PET C2 CL 0.630000 12.0110 0 14200 BV 2 PET O21 OBL -0.520000 15.9990 0 14201 BV 2 PET O22 OSL -0.340000 15.9990 0 14202 BV 2 PET C4 CTL2 -0.050000 12.0110 0 14203 BV 2 PET H41 HAL2 0.090000 1.0080 0 14204 BV 2 PET H42 HAL2 0.090000 1.0080 0 14205 BV 3 PET CD1 CAP -0.115000 12.0110 0 14206 BV 3 PET HD1 HP 0.115000 1.0080 0 14207 BV 3 PET CE1 CAP -0.115000 12.0110 0 14208 BV 3 PET HE1 HP 0.115000 1.0080 0 14209 BV 3 PET CD2 CAP -0.115000 12.0110 0 14210 BV 3 PET HD2 HP 0.115000 1.0080 0 14211 BV 3 PET CE2 CAP -0.115000 12.0110 0 14212 BV 3 PET HE2 HP 0.115000 1.0080 0 14213 BV 3 PET CG CAP 0.100000 12.0110 0 14214 BV 3 PET C1 CL 0.630000 12.0110 0 14215 BV 3 PET O11 OBL -0.520000 15.9990 0 14216 BV 3 PET O12 OSL -0.340000 15.9990 0 14217 BV 3 PET C3 CTL2 -0.050000 12.0110 0 14218 BV 3 PET H31 HAL2 0.090000 1.0080 0 14219 BV 3 PET H32 HAL2 0.090000 1.0080 0 14220 BV 3 PET CZ CAP 0.100000 12.0110 0 14221 BV 3 PET C2 CL 0.630000 12.0110 0 14222 BV 3 PET O21 OBL -0.520000 15.9990 0 14223 BV 3 PET O22 OSL -0.340000 15.9990 0 14224 BV 3 PET C4 CTL2 -0.050000 12.0110 0 14225 BV 3 PET H41 HAL2 0.090000 1.0080 0 14226 BV 3 PET H42 HAL2 0.090000 1.0080 0 14227 BV 4 PET CD1 CAP -0.115000 12.0110 0 14228 BV 4 PET HD1 HP 0.115000 1.0080 0 14229 BV 4 PET CE1 CAP -0.115000 12.0110 0 14230 BV 4 PET HE1 HP 0.115000 1.0080 0 14231 BV 4 PET CD2 CAP -0.115000 12.0110 0 14232 BV 4 PET HD2 HP 0.115000 1.0080 0 14233 BV 4 PET CE2 CAP -0.115000 12.0110 0 14234 BV 4 PET HE2 HP 0.115000 1.0080 0 14235 BV 4 PET CG CAP 0.100000 12.0110 0 14236 BV 4 PET C1 CL 0.630000 12.0110 0 14237 BV 4 PET O11 OBL -0.520000 15.9990 0 14238 BV 4 PET O12 OSL -0.340000 15.9990 0 14239 BV 4 PET C3 CTL2 -0.050000 12.0110 0 14240 BV 4 PET H31 HAL2 0.090000 1.0080 0 14241 BV 4 PET H32 HAL2 0.090000 1.0080 0 14242 BV 4 PET CZ CAP 0.100000 12.0110 0 14243 BV 4 PET C2 CL 0.630000 12.0110 0 14244 BV 4 PET O21 OBL -0.520000 15.9990 0 14245 BV 4 PET O22 OSL -0.340000 15.9990 0 14246 BV 4 PET C4 CTL2 -0.050000 12.0110 0 14247 BV 4 PET H41 HAL2 0.090000 1.0080 0 14248 BV 4 PET H42 HAL2 0.090000 1.0080 0 14249 BV 5 PET CD1 CAP -0.115000 12.0110 0 14250 BV 5 PET HD1 HP 0.115000 1.0080 0 14251 BV 5 PET CE1 CAP -0.115000 12.0110 0 14252 BV 5 PET HE1 HP 0.115000 1.0080 0 14253 BV 5 PET CD2 CAP -0.115000 12.0110 0 14254 BV 5 PET HD2 HP 0.115000 1.0080 0 14255 BV 5 PET CE2 CAP -0.115000 12.0110 0 14256 BV 5 PET HE2 HP 0.115000 1.0080 0 14257 BV 5 PET CG CAP 0.100000 12.0110 0 14258 BV 5 PET C1 CL 0.630000 12.0110 0 14259 BV 5 PET O11 OBL -0.520000 15.9990 0 14260 BV 5 PET O12 OSL -0.340000 15.9990 0 14261 BV 5 PET C3 CTL2 -0.050000 12.0110 0 14262 BV 5 PET H31 HAL2 0.090000 1.0080 0 14263 BV 5 PET H32 HAL2 0.090000 1.0080 0 14264 BV 5 PET CZ CAP 0.100000 12.0110 0 14265 BV 5 PET C2 CL 0.630000 12.0110 0 14266 BV 5 PET O21 OBL -0.520000 15.9990 0 14267 BV 5 PET O22 OSL -0.340000 15.9990 0 14268 BV 5 PET C4 CTL2 -0.050000 12.0110 0 14269 BV 5 PET H41 HAL2 0.090000 1.0080 0 14270 BV 5 PET H42 HAL2 0.090000 1.0080 0 14271 BV 6 PET CD1 CAP -0.115000 12.0110 0 14272 BV 6 PET HD1 HP 0.115000 1.0080 0 14273 BV 6 PET CE1 CAP -0.115000 12.0110 0 14274 BV 6 PET HE1 HP 0.115000 1.0080 0 14275 BV 6 PET CD2 CAP -0.115000 12.0110 0 14276 BV 6 PET HD2 HP 0.115000 1.0080 0 14277 BV 6 PET CE2 CAP -0.115000 12.0110 0 14278 BV 6 PET HE2 HP 0.115000 1.0080 0 14279 BV 6 PET CG CAP 0.100000 12.0110 0 14280 BV 6 PET C1 CL 0.630000 12.0110 0 14281 BV 6 PET O11 OBL -0.520000 15.9990 0 14282 BV 6 PET O12 OSL -0.340000 15.9990 0 14283 BV 6 PET C3 CTL2 -0.050000 12.0110 0 14284 BV 6 PET H31 HAL2 0.090000 1.0080 0 14285 BV 6 PET H32 HAL2 0.090000 1.0080 0 14286 BV 6 PET CZ CAP 0.100000 12.0110 0 14287 BV 6 PET C2 CL 0.630000 12.0110 0 14288 BV 6 PET O21 OBL -0.520000 15.9990 0 14289 BV 6 PET O22 OSL -0.340000 15.9990 0 14290 BV 6 PET C4 CTL2 -0.050000 12.0110 0 14291 BV 6 PET H41 HAL2 0.090000 1.0080 0 14292 BV 6 PET H42 HAL2 0.090000 1.0080 0 14293 BV 7 PET CD1 CAP -0.115000 12.0110 0 14294 BV 7 PET HD1 HP 0.115000 1.0080 0 14295 BV 7 PET CE1 CAP -0.115000 12.0110 0 14296 BV 7 PET HE1 HP 0.115000 1.0080 0 14297 BV 7 PET CD2 CAP -0.115000 12.0110 0 14298 BV 7 PET HD2 HP 0.115000 1.0080 0 14299 BV 7 PET CE2 CAP -0.115000 12.0110 0 14300 BV 7 PET HE2 HP 0.115000 1.0080 0 14301 BV 7 PET CG CAP 0.100000 12.0110 0 14302 BV 7 PET C1 CL 0.630000 12.0110 0 14303 BV 7 PET O11 OBL -0.520000 15.9990 0 14304 BV 7 PET O12 OSL -0.340000 15.9990 0 14305 BV 7 PET C3 CTL2 -0.050000 12.0110 0 14306 BV 7 PET H31 HAL2 0.090000 1.0080 0 14307 BV 7 PET H32 HAL2 0.090000 1.0080 0 14308 BV 7 PET CZ CAP 0.100000 12.0110 0 14309 BV 7 PET C2 CL 0.630000 12.0110 0 14310 BV 7 PET O21 OBL -0.520000 15.9990 0 14311 BV 7 PET O22 OSL -0.340000 15.9990 0 14312 BV 7 PET C4 CTL2 -0.050000 12.0110 0 14313 BV 7 PET H41 HAL2 0.090000 1.0080 0 14314 BV 7 PET H42 HAL2 0.090000 1.0080 0 14315 BV 8 PET CD1 CAP -0.115000 12.0110 0 14316 BV 8 PET HD1 HP 0.115000 1.0080 0 14317 BV 8 PET CE1 CAP -0.115000 12.0110 0 14318 BV 8 PET HE1 HP 0.115000 1.0080 0 14319 BV 8 PET CD2 CAP -0.115000 12.0110 0 14320 BV 8 PET HD2 HP 0.115000 1.0080 0 14321 BV 8 PET CE2 CAP -0.115000 12.0110 0 14322 BV 8 PET HE2 HP 0.115000 1.0080 0 14323 BV 8 PET CG CAP 0.100000 12.0110 0 14324 BV 8 PET C1 CL 0.630000 12.0110 0 14325 BV 8 PET O11 OBL -0.520000 15.9990 0 14326 BV 8 PET O12 OSL -0.340000 15.9990 0 14327 BV 8 PET C3 CTL2 -0.050000 12.0110 0 14328 BV 8 PET H31 HAL2 0.090000 1.0080 0 14329 BV 8 PET H32 HAL2 0.090000 1.0080 0 14330 BV 8 PET CZ CAP 0.100000 12.0110 0 14331 BV 8 PET C2 CL 0.630000 12.0110 0 14332 BV 8 PET O21 OBL -0.520000 15.9990 0 14333 BV 8 PET O22 OSL -0.340000 15.9990 0 14334 BV 8 PET C4 CTL2 -0.050000 12.0110 0 14335 BV 8 PET H41 HAL2 0.090000 1.0080 0 14336 BV 8 PET H42 HAL2 0.090000 1.0080 0 14337 BV 9 PET C1 CD 0.750000 12.0110 0 14338 BV 9 PET O11 OB -0.550000 15.9990 0 14339 BV 9 PET O12 OH1 -0.610000 15.9990 0 14340 BV 9 PET CG CAP -0.030000 12.0110 0 14341 BV 9 PET H12 H 0.440000 1.0080 0 14342 BV 9 PET CD1 CAP -0.115000 12.0110 0 14343 BV 9 PET HD1 HP 0.115000 1.0080 0 14344 BV 9 PET CE1 CAP -0.115000 12.0110 0 14345 BV 9 PET HE1 HP 0.115000 1.0080 0 14346 BV 9 PET CD2 CAP -0.115000 12.0110 0 14347 BV 9 PET HD2 HP 0.115000 1.0080 0 14348 BV 9 PET CE2 CAP -0.115000 12.0110 0 14349 BV 9 PET HE2 HP 0.115000 1.0080 0 14350 BV 9 PET CZ CAP 0.100000 12.0110 0 14351 BV 9 PET C2 CL 0.630000 12.0110 0 14352 BV 9 PET O21 OBL -0.520000 15.9990 0 14353 BV 9 PET O22 OSL -0.340000 15.9990 0 14354 BV 9 PET C4 CTL2 -0.050000 12.0110 0 14355 BV 9 PET H41 HAL2 0.090000 1.0080 0 14356 BV 9 PET H42 HAL2 0.090000 1.0080 0 14357 BW 1 PET C2 CD 0.750000 12.0110 0 14358 BW 1 PET O21 OB -0.550000 15.9990 0 14359 BW 1 PET O22 OH1 -0.610000 15.9990 0 14360 BW 1 PET CZ CAP -0.030000 12.0110 0 14361 BW 1 PET H22 H 0.440000 1.0080 0 14362 BW 1 PET CD1 CAP -0.115000 12.0110 0 14363 BW 1 PET HD1 HP 0.115000 1.0080 0 14364 BW 1 PET CE1 CAP -0.115000 12.0110 0 14365 BW 1 PET HE1 HP 0.115000 1.0080 0 14366 BW 1 PET CD2 CAP -0.115000 12.0110 0 14367 BW 1 PET HD2 HP 0.115000 1.0080 0 14368 BW 1 PET CE2 CAP -0.115000 12.0110 0 14369 BW 1 PET HE2 HP 0.115000 1.0080 0 14370 BW 1 PET CG CAP 0.100000 12.0110 0 14371 BW 1 PET C1 CL 0.630000 12.0110 0 14372 BW 1 PET O11 OBL -0.520000 15.9990 0 14373 BW 1 PET O12 OSL -0.340000 15.9990 0 14374 BW 1 PET C3 CTL2 -0.050000 12.0110 0 14375 BW 1 PET H31 HAL2 0.090000 1.0080 0 14376 BW 1 PET H32 HAL2 0.090000 1.0080 0 14377 BW 2 PET CD1 CAP -0.115000 12.0110 0 14378 BW 2 PET HD1 HP 0.115000 1.0080 0 14379 BW 2 PET CE1 CAP -0.115000 12.0110 0 14380 BW 2 PET HE1 HP 0.115000 1.0080 0 14381 BW 2 PET CD2 CAP -0.115000 12.0110 0 14382 BW 2 PET HD2 HP 0.115000 1.0080 0 14383 BW 2 PET CE2 CAP -0.115000 12.0110 0 14384 BW 2 PET HE2 HP 0.115000 1.0080 0 14385 BW 2 PET CG CAP 0.100000 12.0110 0 14386 BW 2 PET C1 CL 0.630000 12.0110 0 14387 BW 2 PET O11 OBL -0.520000 15.9990 0 14388 BW 2 PET O12 OSL -0.340000 15.9990 0 14389 BW 2 PET C3 CTL2 -0.050000 12.0110 0 14390 BW 2 PET H31 HAL2 0.090000 1.0080 0 14391 BW 2 PET H32 HAL2 0.090000 1.0080 0 14392 BW 2 PET CZ CAP 0.100000 12.0110 0 14393 BW 2 PET C2 CL 0.630000 12.0110 0 14394 BW 2 PET O21 OBL -0.520000 15.9990 0 14395 BW 2 PET O22 OSL -0.340000 15.9990 0 14396 BW 2 PET C4 CTL2 -0.050000 12.0110 0 14397 BW 2 PET H41 HAL2 0.090000 1.0080 0 14398 BW 2 PET H42 HAL2 0.090000 1.0080 0 14399 BW 3 PET CD1 CAP -0.115000 12.0110 0 14400 BW 3 PET HD1 HP 0.115000 1.0080 0 14401 BW 3 PET CE1 CAP -0.115000 12.0110 0 14402 BW 3 PET HE1 HP 0.115000 1.0080 0 14403 BW 3 PET CD2 CAP -0.115000 12.0110 0 14404 BW 3 PET HD2 HP 0.115000 1.0080 0 14405 BW 3 PET CE2 CAP -0.115000 12.0110 0 14406 BW 3 PET HE2 HP 0.115000 1.0080 0 14407 BW 3 PET CG CAP 0.100000 12.0110 0 14408 BW 3 PET C1 CL 0.630000 12.0110 0 14409 BW 3 PET O11 OBL -0.520000 15.9990 0 14410 BW 3 PET O12 OSL -0.340000 15.9990 0 14411 BW 3 PET C3 CTL2 -0.050000 12.0110 0 14412 BW 3 PET H31 HAL2 0.090000 1.0080 0 14413 BW 3 PET H32 HAL2 0.090000 1.0080 0 14414 BW 3 PET CZ CAP 0.100000 12.0110 0 14415 BW 3 PET C2 CL 0.630000 12.0110 0 14416 BW 3 PET O21 OBL -0.520000 15.9990 0 14417 BW 3 PET O22 OSL -0.340000 15.9990 0 14418 BW 3 PET C4 CTL2 -0.050000 12.0110 0 14419 BW 3 PET H41 HAL2 0.090000 1.0080 0 14420 BW 3 PET H42 HAL2 0.090000 1.0080 0 14421 BW 4 PET CD1 CAP -0.115000 12.0110 0 14422 BW 4 PET HD1 HP 0.115000 1.0080 0 14423 BW 4 PET CE1 CAP -0.115000 12.0110 0 14424 BW 4 PET HE1 HP 0.115000 1.0080 0 14425 BW 4 PET CD2 CAP -0.115000 12.0110 0 14426 BW 4 PET HD2 HP 0.115000 1.0080 0 14427 BW 4 PET CE2 CAP -0.115000 12.0110 0 14428 BW 4 PET HE2 HP 0.115000 1.0080 0 14429 BW 4 PET CG CAP 0.100000 12.0110 0 14430 BW 4 PET C1 CL 0.630000 12.0110 0 14431 BW 4 PET O11 OBL -0.520000 15.9990 0 14432 BW 4 PET O12 OSL -0.340000 15.9990 0 14433 BW 4 PET C3 CTL2 -0.050000 12.0110 0 14434 BW 4 PET H31 HAL2 0.090000 1.0080 0 14435 BW 4 PET H32 HAL2 0.090000 1.0080 0 14436 BW 4 PET CZ CAP 0.100000 12.0110 0 14437 BW 4 PET C2 CL 0.630000 12.0110 0 14438 BW 4 PET O21 OBL -0.520000 15.9990 0 14439 BW 4 PET O22 OSL -0.340000 15.9990 0 14440 BW 4 PET C4 CTL2 -0.050000 12.0110 0 14441 BW 4 PET H41 HAL2 0.090000 1.0080 0 14442 BW 4 PET H42 HAL2 0.090000 1.0080 0 14443 BW 5 PET CD1 CAP -0.115000 12.0110 0 14444 BW 5 PET HD1 HP 0.115000 1.0080 0 14445 BW 5 PET CE1 CAP -0.115000 12.0110 0 14446 BW 5 PET HE1 HP 0.115000 1.0080 0 14447 BW 5 PET CD2 CAP -0.115000 12.0110 0 14448 BW 5 PET HD2 HP 0.115000 1.0080 0 14449 BW 5 PET CE2 CAP -0.115000 12.0110 0 14450 BW 5 PET HE2 HP 0.115000 1.0080 0 14451 BW 5 PET CG CAP 0.100000 12.0110 0 14452 BW 5 PET C1 CL 0.630000 12.0110 0 14453 BW 5 PET O11 OBL -0.520000 15.9990 0 14454 BW 5 PET O12 OSL -0.340000 15.9990 0 14455 BW 5 PET C3 CTL2 -0.050000 12.0110 0 14456 BW 5 PET H31 HAL2 0.090000 1.0080 0 14457 BW 5 PET H32 HAL2 0.090000 1.0080 0 14458 BW 5 PET CZ CAP 0.100000 12.0110 0 14459 BW 5 PET C2 CL 0.630000 12.0110 0 14460 BW 5 PET O21 OBL -0.520000 15.9990 0 14461 BW 5 PET O22 OSL -0.340000 15.9990 0 14462 BW 5 PET C4 CTL2 -0.050000 12.0110 0 14463 BW 5 PET H41 HAL2 0.090000 1.0080 0 14464 BW 5 PET H42 HAL2 0.090000 1.0080 0 14465 BW 6 PET CD1 CAP -0.115000 12.0110 0 14466 BW 6 PET HD1 HP 0.115000 1.0080 0 14467 BW 6 PET CE1 CAP -0.115000 12.0110 0 14468 BW 6 PET HE1 HP 0.115000 1.0080 0 14469 BW 6 PET CD2 CAP -0.115000 12.0110 0 14470 BW 6 PET HD2 HP 0.115000 1.0080 0 14471 BW 6 PET CE2 CAP -0.115000 12.0110 0 14472 BW 6 PET HE2 HP 0.115000 1.0080 0 14473 BW 6 PET CG CAP 0.100000 12.0110 0 14474 BW 6 PET C1 CL 0.630000 12.0110 0 14475 BW 6 PET O11 OBL -0.520000 15.9990 0 14476 BW 6 PET O12 OSL -0.340000 15.9990 0 14477 BW 6 PET C3 CTL2 -0.050000 12.0110 0 14478 BW 6 PET H31 HAL2 0.090000 1.0080 0 14479 BW 6 PET H32 HAL2 0.090000 1.0080 0 14480 BW 6 PET CZ CAP 0.100000 12.0110 0 14481 BW 6 PET C2 CL 0.630000 12.0110 0 14482 BW 6 PET O21 OBL -0.520000 15.9990 0 14483 BW 6 PET O22 OSL -0.340000 15.9990 0 14484 BW 6 PET C4 CTL2 -0.050000 12.0110 0 14485 BW 6 PET H41 HAL2 0.090000 1.0080 0 14486 BW 6 PET H42 HAL2 0.090000 1.0080 0 14487 BW 7 PET CD1 CAP -0.115000 12.0110 0 14488 BW 7 PET HD1 HP 0.115000 1.0080 0 14489 BW 7 PET CE1 CAP -0.115000 12.0110 0 14490 BW 7 PET HE1 HP 0.115000 1.0080 0 14491 BW 7 PET CD2 CAP -0.115000 12.0110 0 14492 BW 7 PET HD2 HP 0.115000 1.0080 0 14493 BW 7 PET CE2 CAP -0.115000 12.0110 0 14494 BW 7 PET HE2 HP 0.115000 1.0080 0 14495 BW 7 PET CG CAP 0.100000 12.0110 0 14496 BW 7 PET C1 CL 0.630000 12.0110 0 14497 BW 7 PET O11 OBL -0.520000 15.9990 0 14498 BW 7 PET O12 OSL -0.340000 15.9990 0 14499 BW 7 PET C3 CTL2 -0.050000 12.0110 0 14500 BW 7 PET H31 HAL2 0.090000 1.0080 0 14501 BW 7 PET H32 HAL2 0.090000 1.0080 0 14502 BW 7 PET CZ CAP 0.100000 12.0110 0 14503 BW 7 PET C2 CL 0.630000 12.0110 0 14504 BW 7 PET O21 OBL -0.520000 15.9990 0 14505 BW 7 PET O22 OSL -0.340000 15.9990 0 14506 BW 7 PET C4 CTL2 -0.050000 12.0110 0 14507 BW 7 PET H41 HAL2 0.090000 1.0080 0 14508 BW 7 PET H42 HAL2 0.090000 1.0080 0 14509 BW 8 PET CD1 CAP -0.115000 12.0110 0 14510 BW 8 PET HD1 HP 0.115000 1.0080 0 14511 BW 8 PET CE1 CAP -0.115000 12.0110 0 14512 BW 8 PET HE1 HP 0.115000 1.0080 0 14513 BW 8 PET CD2 CAP -0.115000 12.0110 0 14514 BW 8 PET HD2 HP 0.115000 1.0080 0 14515 BW 8 PET CE2 CAP -0.115000 12.0110 0 14516 BW 8 PET HE2 HP 0.115000 1.0080 0 14517 BW 8 PET CG CAP 0.100000 12.0110 0 14518 BW 8 PET C1 CL 0.630000 12.0110 0 14519 BW 8 PET O11 OBL -0.520000 15.9990 0 14520 BW 8 PET O12 OSL -0.340000 15.9990 0 14521 BW 8 PET C3 CTL2 -0.050000 12.0110 0 14522 BW 8 PET H31 HAL2 0.090000 1.0080 0 14523 BW 8 PET H32 HAL2 0.090000 1.0080 0 14524 BW 8 PET CZ CAP 0.100000 12.0110 0 14525 BW 8 PET C2 CL 0.630000 12.0110 0 14526 BW 8 PET O21 OBL -0.520000 15.9990 0 14527 BW 8 PET O22 OSL -0.340000 15.9990 0 14528 BW 8 PET C4 CTL2 -0.050000 12.0110 0 14529 BW 8 PET H41 HAL2 0.090000 1.0080 0 14530 BW 8 PET H42 HAL2 0.090000 1.0080 0 14531 BW 9 PET C1 CD 0.750000 12.0110 0 14532 BW 9 PET O11 OB -0.550000 15.9990 0 14533 BW 9 PET O12 OH1 -0.610000 15.9990 0 14534 BW 9 PET CG CAP -0.030000 12.0110 0 14535 BW 9 PET H12 H 0.440000 1.0080 0 14536 BW 9 PET CD1 CAP -0.115000 12.0110 0 14537 BW 9 PET HD1 HP 0.115000 1.0080 0 14538 BW 9 PET CE1 CAP -0.115000 12.0110 0 14539 BW 9 PET HE1 HP 0.115000 1.0080 0 14540 BW 9 PET CD2 CAP -0.115000 12.0110 0 14541 BW 9 PET HD2 HP 0.115000 1.0080 0 14542 BW 9 PET CE2 CAP -0.115000 12.0110 0 14543 BW 9 PET HE2 HP 0.115000 1.0080 0 14544 BW 9 PET CZ CAP 0.100000 12.0110 0 14545 BW 9 PET C2 CL 0.630000 12.0110 0 14546 BW 9 PET O21 OBL -0.520000 15.9990 0 14547 BW 9 PET O22 OSL -0.340000 15.9990 0 14548 BW 9 PET C4 CTL2 -0.050000 12.0110 0 14549 BW 9 PET H41 HAL2 0.090000 1.0080 0 14550 BW 9 PET H42 HAL2 0.090000 1.0080 0 14551 BX 1 PET C2 CD 0.750000 12.0110 0 14552 BX 1 PET O21 OB -0.550000 15.9990 0 14553 BX 1 PET O22 OH1 -0.610000 15.9990 0 14554 BX 1 PET CZ CAP -0.030000 12.0110 0 14555 BX 1 PET H22 H 0.440000 1.0080 0 14556 BX 1 PET CD1 CAP -0.115000 12.0110 0 14557 BX 1 PET HD1 HP 0.115000 1.0080 0 14558 BX 1 PET CE1 CAP -0.115000 12.0110 0 14559 BX 1 PET HE1 HP 0.115000 1.0080 0 14560 BX 1 PET CD2 CAP -0.115000 12.0110 0 14561 BX 1 PET HD2 HP 0.115000 1.0080 0 14562 BX 1 PET CE2 CAP -0.115000 12.0110 0 14563 BX 1 PET HE2 HP 0.115000 1.0080 0 14564 BX 1 PET CG CAP 0.100000 12.0110 0 14565 BX 1 PET C1 CL 0.630000 12.0110 0 14566 BX 1 PET O11 OBL -0.520000 15.9990 0 14567 BX 1 PET O12 OSL -0.340000 15.9990 0 14568 BX 1 PET C3 CTL2 -0.050000 12.0110 0 14569 BX 1 PET H31 HAL2 0.090000 1.0080 0 14570 BX 1 PET H32 HAL2 0.090000 1.0080 0 14571 BX 2 PET CD1 CAP -0.115000 12.0110 0 14572 BX 2 PET HD1 HP 0.115000 1.0080 0 14573 BX 2 PET CE1 CAP -0.115000 12.0110 0 14574 BX 2 PET HE1 HP 0.115000 1.0080 0 14575 BX 2 PET CD2 CAP -0.115000 12.0110 0 14576 BX 2 PET HD2 HP 0.115000 1.0080 0 14577 BX 2 PET CE2 CAP -0.115000 12.0110 0 14578 BX 2 PET HE2 HP 0.115000 1.0080 0 14579 BX 2 PET CG CAP 0.100000 12.0110 0 14580 BX 2 PET C1 CL 0.630000 12.0110 0 14581 BX 2 PET O11 OBL -0.520000 15.9990 0 14582 BX 2 PET O12 OSL -0.340000 15.9990 0 14583 BX 2 PET C3 CTL2 -0.050000 12.0110 0 14584 BX 2 PET H31 HAL2 0.090000 1.0080 0 14585 BX 2 PET H32 HAL2 0.090000 1.0080 0 14586 BX 2 PET CZ CAP 0.100000 12.0110 0 14587 BX 2 PET C2 CL 0.630000 12.0110 0 14588 BX 2 PET O21 OBL -0.520000 15.9990 0 14589 BX 2 PET O22 OSL -0.340000 15.9990 0 14590 BX 2 PET C4 CTL2 -0.050000 12.0110 0 14591 BX 2 PET H41 HAL2 0.090000 1.0080 0 14592 BX 2 PET H42 HAL2 0.090000 1.0080 0 14593 BX 3 PET CD1 CAP -0.115000 12.0110 0 14594 BX 3 PET HD1 HP 0.115000 1.0080 0 14595 BX 3 PET CE1 CAP -0.115000 12.0110 0 14596 BX 3 PET HE1 HP 0.115000 1.0080 0 14597 BX 3 PET CD2 CAP -0.115000 12.0110 0 14598 BX 3 PET HD2 HP 0.115000 1.0080 0 14599 BX 3 PET CE2 CAP -0.115000 12.0110 0 14600 BX 3 PET HE2 HP 0.115000 1.0080 0 14601 BX 3 PET CG CAP 0.100000 12.0110 0 14602 BX 3 PET C1 CL 0.630000 12.0110 0 14603 BX 3 PET O11 OBL -0.520000 15.9990 0 14604 BX 3 PET O12 OSL -0.340000 15.9990 0 14605 BX 3 PET C3 CTL2 -0.050000 12.0110 0 14606 BX 3 PET H31 HAL2 0.090000 1.0080 0 14607 BX 3 PET H32 HAL2 0.090000 1.0080 0 14608 BX 3 PET CZ CAP 0.100000 12.0110 0 14609 BX 3 PET C2 CL 0.630000 12.0110 0 14610 BX 3 PET O21 OBL -0.520000 15.9990 0 14611 BX 3 PET O22 OSL -0.340000 15.9990 0 14612 BX 3 PET C4 CTL2 -0.050000 12.0110 0 14613 BX 3 PET H41 HAL2 0.090000 1.0080 0 14614 BX 3 PET H42 HAL2 0.090000 1.0080 0 14615 BX 4 PET CD1 CAP -0.115000 12.0110 0 14616 BX 4 PET HD1 HP 0.115000 1.0080 0 14617 BX 4 PET CE1 CAP -0.115000 12.0110 0 14618 BX 4 PET HE1 HP 0.115000 1.0080 0 14619 BX 4 PET CD2 CAP -0.115000 12.0110 0 14620 BX 4 PET HD2 HP 0.115000 1.0080 0 14621 BX 4 PET CE2 CAP -0.115000 12.0110 0 14622 BX 4 PET HE2 HP 0.115000 1.0080 0 14623 BX 4 PET CG CAP 0.100000 12.0110 0 14624 BX 4 PET C1 CL 0.630000 12.0110 0 14625 BX 4 PET O11 OBL -0.520000 15.9990 0 14626 BX 4 PET O12 OSL -0.340000 15.9990 0 14627 BX 4 PET C3 CTL2 -0.050000 12.0110 0 14628 BX 4 PET H31 HAL2 0.090000 1.0080 0 14629 BX 4 PET H32 HAL2 0.090000 1.0080 0 14630 BX 4 PET CZ CAP 0.100000 12.0110 0 14631 BX 4 PET C2 CL 0.630000 12.0110 0 14632 BX 4 PET O21 OBL -0.520000 15.9990 0 14633 BX 4 PET O22 OSL -0.340000 15.9990 0 14634 BX 4 PET C4 CTL2 -0.050000 12.0110 0 14635 BX 4 PET H41 HAL2 0.090000 1.0080 0 14636 BX 4 PET H42 HAL2 0.090000 1.0080 0 14637 BX 5 PET CD1 CAP -0.115000 12.0110 0 14638 BX 5 PET HD1 HP 0.115000 1.0080 0 14639 BX 5 PET CE1 CAP -0.115000 12.0110 0 14640 BX 5 PET HE1 HP 0.115000 1.0080 0 14641 BX 5 PET CD2 CAP -0.115000 12.0110 0 14642 BX 5 PET HD2 HP 0.115000 1.0080 0 14643 BX 5 PET CE2 CAP -0.115000 12.0110 0 14644 BX 5 PET HE2 HP 0.115000 1.0080 0 14645 BX 5 PET CG CAP 0.100000 12.0110 0 14646 BX 5 PET C1 CL 0.630000 12.0110 0 14647 BX 5 PET O11 OBL -0.520000 15.9990 0 14648 BX 5 PET O12 OSL -0.340000 15.9990 0 14649 BX 5 PET C3 CTL2 -0.050000 12.0110 0 14650 BX 5 PET H31 HAL2 0.090000 1.0080 0 14651 BX 5 PET H32 HAL2 0.090000 1.0080 0 14652 BX 5 PET CZ CAP 0.100000 12.0110 0 14653 BX 5 PET C2 CL 0.630000 12.0110 0 14654 BX 5 PET O21 OBL -0.520000 15.9990 0 14655 BX 5 PET O22 OSL -0.340000 15.9990 0 14656 BX 5 PET C4 CTL2 -0.050000 12.0110 0 14657 BX 5 PET H41 HAL2 0.090000 1.0080 0 14658 BX 5 PET H42 HAL2 0.090000 1.0080 0 14659 BX 6 PET CD1 CAP -0.115000 12.0110 0 14660 BX 6 PET HD1 HP 0.115000 1.0080 0 14661 BX 6 PET CE1 CAP -0.115000 12.0110 0 14662 BX 6 PET HE1 HP 0.115000 1.0080 0 14663 BX 6 PET CD2 CAP -0.115000 12.0110 0 14664 BX 6 PET HD2 HP 0.115000 1.0080 0 14665 BX 6 PET CE2 CAP -0.115000 12.0110 0 14666 BX 6 PET HE2 HP 0.115000 1.0080 0 14667 BX 6 PET CG CAP 0.100000 12.0110 0 14668 BX 6 PET C1 CL 0.630000 12.0110 0 14669 BX 6 PET O11 OBL -0.520000 15.9990 0 14670 BX 6 PET O12 OSL -0.340000 15.9990 0 14671 BX 6 PET C3 CTL2 -0.050000 12.0110 0 14672 BX 6 PET H31 HAL2 0.090000 1.0080 0 14673 BX 6 PET H32 HAL2 0.090000 1.0080 0 14674 BX 6 PET CZ CAP 0.100000 12.0110 0 14675 BX 6 PET C2 CL 0.630000 12.0110 0 14676 BX 6 PET O21 OBL -0.520000 15.9990 0 14677 BX 6 PET O22 OSL -0.340000 15.9990 0 14678 BX 6 PET C4 CTL2 -0.050000 12.0110 0 14679 BX 6 PET H41 HAL2 0.090000 1.0080 0 14680 BX 6 PET H42 HAL2 0.090000 1.0080 0 14681 BX 7 PET CD1 CAP -0.115000 12.0110 0 14682 BX 7 PET HD1 HP 0.115000 1.0080 0 14683 BX 7 PET CE1 CAP -0.115000 12.0110 0 14684 BX 7 PET HE1 HP 0.115000 1.0080 0 14685 BX 7 PET CD2 CAP -0.115000 12.0110 0 14686 BX 7 PET HD2 HP 0.115000 1.0080 0 14687 BX 7 PET CE2 CAP -0.115000 12.0110 0 14688 BX 7 PET HE2 HP 0.115000 1.0080 0 14689 BX 7 PET CG CAP 0.100000 12.0110 0 14690 BX 7 PET C1 CL 0.630000 12.0110 0 14691 BX 7 PET O11 OBL -0.520000 15.9990 0 14692 BX 7 PET O12 OSL -0.340000 15.9990 0 14693 BX 7 PET C3 CTL2 -0.050000 12.0110 0 14694 BX 7 PET H31 HAL2 0.090000 1.0080 0 14695 BX 7 PET H32 HAL2 0.090000 1.0080 0 14696 BX 7 PET CZ CAP 0.100000 12.0110 0 14697 BX 7 PET C2 CL 0.630000 12.0110 0 14698 BX 7 PET O21 OBL -0.520000 15.9990 0 14699 BX 7 PET O22 OSL -0.340000 15.9990 0 14700 BX 7 PET C4 CTL2 -0.050000 12.0110 0 14701 BX 7 PET H41 HAL2 0.090000 1.0080 0 14702 BX 7 PET H42 HAL2 0.090000 1.0080 0 14703 BX 8 PET CD1 CAP -0.115000 12.0110 0 14704 BX 8 PET HD1 HP 0.115000 1.0080 0 14705 BX 8 PET CE1 CAP -0.115000 12.0110 0 14706 BX 8 PET HE1 HP 0.115000 1.0080 0 14707 BX 8 PET CD2 CAP -0.115000 12.0110 0 14708 BX 8 PET HD2 HP 0.115000 1.0080 0 14709 BX 8 PET CE2 CAP -0.115000 12.0110 0 14710 BX 8 PET HE2 HP 0.115000 1.0080 0 14711 BX 8 PET CG CAP 0.100000 12.0110 0 14712 BX 8 PET C1 CL 0.630000 12.0110 0 14713 BX 8 PET O11 OBL -0.520000 15.9990 0 14714 BX 8 PET O12 OSL -0.340000 15.9990 0 14715 BX 8 PET C3 CTL2 -0.050000 12.0110 0 14716 BX 8 PET H31 HAL2 0.090000 1.0080 0 14717 BX 8 PET H32 HAL2 0.090000 1.0080 0 14718 BX 8 PET CZ CAP 0.100000 12.0110 0 14719 BX 8 PET C2 CL 0.630000 12.0110 0 14720 BX 8 PET O21 OBL -0.520000 15.9990 0 14721 BX 8 PET O22 OSL -0.340000 15.9990 0 14722 BX 8 PET C4 CTL2 -0.050000 12.0110 0 14723 BX 8 PET H41 HAL2 0.090000 1.0080 0 14724 BX 8 PET H42 HAL2 0.090000 1.0080 0 14725 BX 9 PET C1 CD 0.750000 12.0110 0 14726 BX 9 PET O11 OB -0.550000 15.9990 0 14727 BX 9 PET O12 OH1 -0.610000 15.9990 0 14728 BX 9 PET CG CAP -0.030000 12.0110 0 14729 BX 9 PET H12 H 0.440000 1.0080 0 14730 BX 9 PET CD1 CAP -0.115000 12.0110 0 14731 BX 9 PET HD1 HP 0.115000 1.0080 0 14732 BX 9 PET CE1 CAP -0.115000 12.0110 0 14733 BX 9 PET HE1 HP 0.115000 1.0080 0 14734 BX 9 PET CD2 CAP -0.115000 12.0110 0 14735 BX 9 PET HD2 HP 0.115000 1.0080 0 14736 BX 9 PET CE2 CAP -0.115000 12.0110 0 14737 BX 9 PET HE2 HP 0.115000 1.0080 0 14738 BX 9 PET CZ CAP 0.100000 12.0110 0 14739 BX 9 PET C2 CL 0.630000 12.0110 0 14740 BX 9 PET O21 OBL -0.520000 15.9990 0 14741 BX 9 PET O22 OSL -0.340000 15.9990 0 14742 BX 9 PET C4 CTL2 -0.050000 12.0110 0 14743 BX 9 PET H41 HAL2 0.090000 1.0080 0 14744 BX 9 PET H42 HAL2 0.090000 1.0080 0 14745 BY 1 PET C2 CD 0.750000 12.0110 0 14746 BY 1 PET O21 OB -0.550000 15.9990 0 14747 BY 1 PET O22 OH1 -0.610000 15.9990 0 14748 BY 1 PET CZ CAP -0.030000 12.0110 0 14749 BY 1 PET H22 H 0.440000 1.0080 0 14750 BY 1 PET CD1 CAP -0.115000 12.0110 0 14751 BY 1 PET HD1 HP 0.115000 1.0080 0 14752 BY 1 PET CE1 CAP -0.115000 12.0110 0 14753 BY 1 PET HE1 HP 0.115000 1.0080 0 14754 BY 1 PET CD2 CAP -0.115000 12.0110 0 14755 BY 1 PET HD2 HP 0.115000 1.0080 0 14756 BY 1 PET CE2 CAP -0.115000 12.0110 0 14757 BY 1 PET HE2 HP 0.115000 1.0080 0 14758 BY 1 PET CG CAP 0.100000 12.0110 0 14759 BY 1 PET C1 CL 0.630000 12.0110 0 14760 BY 1 PET O11 OBL -0.520000 15.9990 0 14761 BY 1 PET O12 OSL -0.340000 15.9990 0 14762 BY 1 PET C3 CTL2 -0.050000 12.0110 0 14763 BY 1 PET H31 HAL2 0.090000 1.0080 0 14764 BY 1 PET H32 HAL2 0.090000 1.0080 0 14765 BY 2 PET CD1 CAP -0.115000 12.0110 0 14766 BY 2 PET HD1 HP 0.115000 1.0080 0 14767 BY 2 PET CE1 CAP -0.115000 12.0110 0 14768 BY 2 PET HE1 HP 0.115000 1.0080 0 14769 BY 2 PET CD2 CAP -0.115000 12.0110 0 14770 BY 2 PET HD2 HP 0.115000 1.0080 0 14771 BY 2 PET CE2 CAP -0.115000 12.0110 0 14772 BY 2 PET HE2 HP 0.115000 1.0080 0 14773 BY 2 PET CG CAP 0.100000 12.0110 0 14774 BY 2 PET C1 CL 0.630000 12.0110 0 14775 BY 2 PET O11 OBL -0.520000 15.9990 0 14776 BY 2 PET O12 OSL -0.340000 15.9990 0 14777 BY 2 PET C3 CTL2 -0.050000 12.0110 0 14778 BY 2 PET H31 HAL2 0.090000 1.0080 0 14779 BY 2 PET H32 HAL2 0.090000 1.0080 0 14780 BY 2 PET CZ CAP 0.100000 12.0110 0 14781 BY 2 PET C2 CL 0.630000 12.0110 0 14782 BY 2 PET O21 OBL -0.520000 15.9990 0 14783 BY 2 PET O22 OSL -0.340000 15.9990 0 14784 BY 2 PET C4 CTL2 -0.050000 12.0110 0 14785 BY 2 PET H41 HAL2 0.090000 1.0080 0 14786 BY 2 PET H42 HAL2 0.090000 1.0080 0 14787 BY 3 PET CD1 CAP -0.115000 12.0110 0 14788 BY 3 PET HD1 HP 0.115000 1.0080 0 14789 BY 3 PET CE1 CAP -0.115000 12.0110 0 14790 BY 3 PET HE1 HP 0.115000 1.0080 0 14791 BY 3 PET CD2 CAP -0.115000 12.0110 0 14792 BY 3 PET HD2 HP 0.115000 1.0080 0 14793 BY 3 PET CE2 CAP -0.115000 12.0110 0 14794 BY 3 PET HE2 HP 0.115000 1.0080 0 14795 BY 3 PET CG CAP 0.100000 12.0110 0 14796 BY 3 PET C1 CL 0.630000 12.0110 0 14797 BY 3 PET O11 OBL -0.520000 15.9990 0 14798 BY 3 PET O12 OSL -0.340000 15.9990 0 14799 BY 3 PET C3 CTL2 -0.050000 12.0110 0 14800 BY 3 PET H31 HAL2 0.090000 1.0080 0 14801 BY 3 PET H32 HAL2 0.090000 1.0080 0 14802 BY 3 PET CZ CAP 0.100000 12.0110 0 14803 BY 3 PET C2 CL 0.630000 12.0110 0 14804 BY 3 PET O21 OBL -0.520000 15.9990 0 14805 BY 3 PET O22 OSL -0.340000 15.9990 0 14806 BY 3 PET C4 CTL2 -0.050000 12.0110 0 14807 BY 3 PET H41 HAL2 0.090000 1.0080 0 14808 BY 3 PET H42 HAL2 0.090000 1.0080 0 14809 BY 4 PET CD1 CAP -0.115000 12.0110 0 14810 BY 4 PET HD1 HP 0.115000 1.0080 0 14811 BY 4 PET CE1 CAP -0.115000 12.0110 0 14812 BY 4 PET HE1 HP 0.115000 1.0080 0 14813 BY 4 PET CD2 CAP -0.115000 12.0110 0 14814 BY 4 PET HD2 HP 0.115000 1.0080 0 14815 BY 4 PET CE2 CAP -0.115000 12.0110 0 14816 BY 4 PET HE2 HP 0.115000 1.0080 0 14817 BY 4 PET CG CAP 0.100000 12.0110 0 14818 BY 4 PET C1 CL 0.630000 12.0110 0 14819 BY 4 PET O11 OBL -0.520000 15.9990 0 14820 BY 4 PET O12 OSL -0.340000 15.9990 0 14821 BY 4 PET C3 CTL2 -0.050000 12.0110 0 14822 BY 4 PET H31 HAL2 0.090000 1.0080 0 14823 BY 4 PET H32 HAL2 0.090000 1.0080 0 14824 BY 4 PET CZ CAP 0.100000 12.0110 0 14825 BY 4 PET C2 CL 0.630000 12.0110 0 14826 BY 4 PET O21 OBL -0.520000 15.9990 0 14827 BY 4 PET O22 OSL -0.340000 15.9990 0 14828 BY 4 PET C4 CTL2 -0.050000 12.0110 0 14829 BY 4 PET H41 HAL2 0.090000 1.0080 0 14830 BY 4 PET H42 HAL2 0.090000 1.0080 0 14831 BY 5 PET CD1 CAP -0.115000 12.0110 0 14832 BY 5 PET HD1 HP 0.115000 1.0080 0 14833 BY 5 PET CE1 CAP -0.115000 12.0110 0 14834 BY 5 PET HE1 HP 0.115000 1.0080 0 14835 BY 5 PET CD2 CAP -0.115000 12.0110 0 14836 BY 5 PET HD2 HP 0.115000 1.0080 0 14837 BY 5 PET CE2 CAP -0.115000 12.0110 0 14838 BY 5 PET HE2 HP 0.115000 1.0080 0 14839 BY 5 PET CG CAP 0.100000 12.0110 0 14840 BY 5 PET C1 CL 0.630000 12.0110 0 14841 BY 5 PET O11 OBL -0.520000 15.9990 0 14842 BY 5 PET O12 OSL -0.340000 15.9990 0 14843 BY 5 PET C3 CTL2 -0.050000 12.0110 0 14844 BY 5 PET H31 HAL2 0.090000 1.0080 0 14845 BY 5 PET H32 HAL2 0.090000 1.0080 0 14846 BY 5 PET CZ CAP 0.100000 12.0110 0 14847 BY 5 PET C2 CL 0.630000 12.0110 0 14848 BY 5 PET O21 OBL -0.520000 15.9990 0 14849 BY 5 PET O22 OSL -0.340000 15.9990 0 14850 BY 5 PET C4 CTL2 -0.050000 12.0110 0 14851 BY 5 PET H41 HAL2 0.090000 1.0080 0 14852 BY 5 PET H42 HAL2 0.090000 1.0080 0 14853 BY 6 PET CD1 CAP -0.115000 12.0110 0 14854 BY 6 PET HD1 HP 0.115000 1.0080 0 14855 BY 6 PET CE1 CAP -0.115000 12.0110 0 14856 BY 6 PET HE1 HP 0.115000 1.0080 0 14857 BY 6 PET CD2 CAP -0.115000 12.0110 0 14858 BY 6 PET HD2 HP 0.115000 1.0080 0 14859 BY 6 PET CE2 CAP -0.115000 12.0110 0 14860 BY 6 PET HE2 HP 0.115000 1.0080 0 14861 BY 6 PET CG CAP 0.100000 12.0110 0 14862 BY 6 PET C1 CL 0.630000 12.0110 0 14863 BY 6 PET O11 OBL -0.520000 15.9990 0 14864 BY 6 PET O12 OSL -0.340000 15.9990 0 14865 BY 6 PET C3 CTL2 -0.050000 12.0110 0 14866 BY 6 PET H31 HAL2 0.090000 1.0080 0 14867 BY 6 PET H32 HAL2 0.090000 1.0080 0 14868 BY 6 PET CZ CAP 0.100000 12.0110 0 14869 BY 6 PET C2 CL 0.630000 12.0110 0 14870 BY 6 PET O21 OBL -0.520000 15.9990 0 14871 BY 6 PET O22 OSL -0.340000 15.9990 0 14872 BY 6 PET C4 CTL2 -0.050000 12.0110 0 14873 BY 6 PET H41 HAL2 0.090000 1.0080 0 14874 BY 6 PET H42 HAL2 0.090000 1.0080 0 14875 BY 7 PET CD1 CAP -0.115000 12.0110 0 14876 BY 7 PET HD1 HP 0.115000 1.0080 0 14877 BY 7 PET CE1 CAP -0.115000 12.0110 0 14878 BY 7 PET HE1 HP 0.115000 1.0080 0 14879 BY 7 PET CD2 CAP -0.115000 12.0110 0 14880 BY 7 PET HD2 HP 0.115000 1.0080 0 14881 BY 7 PET CE2 CAP -0.115000 12.0110 0 14882 BY 7 PET HE2 HP 0.115000 1.0080 0 14883 BY 7 PET CG CAP 0.100000 12.0110 0 14884 BY 7 PET C1 CL 0.630000 12.0110 0 14885 BY 7 PET O11 OBL -0.520000 15.9990 0 14886 BY 7 PET O12 OSL -0.340000 15.9990 0 14887 BY 7 PET C3 CTL2 -0.050000 12.0110 0 14888 BY 7 PET H31 HAL2 0.090000 1.0080 0 14889 BY 7 PET H32 HAL2 0.090000 1.0080 0 14890 BY 7 PET CZ CAP 0.100000 12.0110 0 14891 BY 7 PET C2 CL 0.630000 12.0110 0 14892 BY 7 PET O21 OBL -0.520000 15.9990 0 14893 BY 7 PET O22 OSL -0.340000 15.9990 0 14894 BY 7 PET C4 CTL2 -0.050000 12.0110 0 14895 BY 7 PET H41 HAL2 0.090000 1.0080 0 14896 BY 7 PET H42 HAL2 0.090000 1.0080 0 14897 BY 8 PET CD1 CAP -0.115000 12.0110 0 14898 BY 8 PET HD1 HP 0.115000 1.0080 0 14899 BY 8 PET CE1 CAP -0.115000 12.0110 0 14900 BY 8 PET HE1 HP 0.115000 1.0080 0 14901 BY 8 PET CD2 CAP -0.115000 12.0110 0 14902 BY 8 PET HD2 HP 0.115000 1.0080 0 14903 BY 8 PET CE2 CAP -0.115000 12.0110 0 14904 BY 8 PET HE2 HP 0.115000 1.0080 0 14905 BY 8 PET CG CAP 0.100000 12.0110 0 14906 BY 8 PET C1 CL 0.630000 12.0110 0 14907 BY 8 PET O11 OBL -0.520000 15.9990 0 14908 BY 8 PET O12 OSL -0.340000 15.9990 0 14909 BY 8 PET C3 CTL2 -0.050000 12.0110 0 14910 BY 8 PET H31 HAL2 0.090000 1.0080 0 14911 BY 8 PET H32 HAL2 0.090000 1.0080 0 14912 BY 8 PET CZ CAP 0.100000 12.0110 0 14913 BY 8 PET C2 CL 0.630000 12.0110 0 14914 BY 8 PET O21 OBL -0.520000 15.9990 0 14915 BY 8 PET O22 OSL -0.340000 15.9990 0 14916 BY 8 PET C4 CTL2 -0.050000 12.0110 0 14917 BY 8 PET H41 HAL2 0.090000 1.0080 0 14918 BY 8 PET H42 HAL2 0.090000 1.0080 0 14919 BY 9 PET C1 CD 0.750000 12.0110 0 14920 BY 9 PET O11 OB -0.550000 15.9990 0 14921 BY 9 PET O12 OH1 -0.610000 15.9990 0 14922 BY 9 PET CG CAP -0.030000 12.0110 0 14923 BY 9 PET H12 H 0.440000 1.0080 0 14924 BY 9 PET CD1 CAP -0.115000 12.0110 0 14925 BY 9 PET HD1 HP 0.115000 1.0080 0 14926 BY 9 PET CE1 CAP -0.115000 12.0110 0 14927 BY 9 PET HE1 HP 0.115000 1.0080 0 14928 BY 9 PET CD2 CAP -0.115000 12.0110 0 14929 BY 9 PET HD2 HP 0.115000 1.0080 0 14930 BY 9 PET CE2 CAP -0.115000 12.0110 0 14931 BY 9 PET HE2 HP 0.115000 1.0080 0 14932 BY 9 PET CZ CAP 0.100000 12.0110 0 14933 BY 9 PET C2 CL 0.630000 12.0110 0 14934 BY 9 PET O21 OBL -0.520000 15.9990 0 14935 BY 9 PET O22 OSL -0.340000 15.9990 0 14936 BY 9 PET C4 CTL2 -0.050000 12.0110 0 14937 BY 9 PET H41 HAL2 0.090000 1.0080 0 14938 BY 9 PET H42 HAL2 0.090000 1.0080 0 14939 BZ 1 PET C2 CD 0.750000 12.0110 0 14940 BZ 1 PET O21 OB -0.550000 15.9990 0 14941 BZ 1 PET O22 OH1 -0.610000 15.9990 0 14942 BZ 1 PET CZ CAP -0.030000 12.0110 0 14943 BZ 1 PET H22 H 0.440000 1.0080 0 14944 BZ 1 PET CD1 CAP -0.115000 12.0110 0 14945 BZ 1 PET HD1 HP 0.115000 1.0080 0 14946 BZ 1 PET CE1 CAP -0.115000 12.0110 0 14947 BZ 1 PET HE1 HP 0.115000 1.0080 0 14948 BZ 1 PET CD2 CAP -0.115000 12.0110 0 14949 BZ 1 PET HD2 HP 0.115000 1.0080 0 14950 BZ 1 PET CE2 CAP -0.115000 12.0110 0 14951 BZ 1 PET HE2 HP 0.115000 1.0080 0 14952 BZ 1 PET CG CAP 0.100000 12.0110 0 14953 BZ 1 PET C1 CL 0.630000 12.0110 0 14954 BZ 1 PET O11 OBL -0.520000 15.9990 0 14955 BZ 1 PET O12 OSL -0.340000 15.9990 0 14956 BZ 1 PET C3 CTL2 -0.050000 12.0110 0 14957 BZ 1 PET H31 HAL2 0.090000 1.0080 0 14958 BZ 1 PET H32 HAL2 0.090000 1.0080 0 14959 BZ 2 PET CD1 CAP -0.115000 12.0110 0 14960 BZ 2 PET HD1 HP 0.115000 1.0080 0 14961 BZ 2 PET CE1 CAP -0.115000 12.0110 0 14962 BZ 2 PET HE1 HP 0.115000 1.0080 0 14963 BZ 2 PET CD2 CAP -0.115000 12.0110 0 14964 BZ 2 PET HD2 HP 0.115000 1.0080 0 14965 BZ 2 PET CE2 CAP -0.115000 12.0110 0 14966 BZ 2 PET HE2 HP 0.115000 1.0080 0 14967 BZ 2 PET CG CAP 0.100000 12.0110 0 14968 BZ 2 PET C1 CL 0.630000 12.0110 0 14969 BZ 2 PET O11 OBL -0.520000 15.9990 0 14970 BZ 2 PET O12 OSL -0.340000 15.9990 0 14971 BZ 2 PET C3 CTL2 -0.050000 12.0110 0 14972 BZ 2 PET H31 HAL2 0.090000 1.0080 0 14973 BZ 2 PET H32 HAL2 0.090000 1.0080 0 14974 BZ 2 PET CZ CAP 0.100000 12.0110 0 14975 BZ 2 PET C2 CL 0.630000 12.0110 0 14976 BZ 2 PET O21 OBL -0.520000 15.9990 0 14977 BZ 2 PET O22 OSL -0.340000 15.9990 0 14978 BZ 2 PET C4 CTL2 -0.050000 12.0110 0 14979 BZ 2 PET H41 HAL2 0.090000 1.0080 0 14980 BZ 2 PET H42 HAL2 0.090000 1.0080 0 14981 BZ 3 PET CD1 CAP -0.115000 12.0110 0 14982 BZ 3 PET HD1 HP 0.115000 1.0080 0 14983 BZ 3 PET CE1 CAP -0.115000 12.0110 0 14984 BZ 3 PET HE1 HP 0.115000 1.0080 0 14985 BZ 3 PET CD2 CAP -0.115000 12.0110 0 14986 BZ 3 PET HD2 HP 0.115000 1.0080 0 14987 BZ 3 PET CE2 CAP -0.115000 12.0110 0 14988 BZ 3 PET HE2 HP 0.115000 1.0080 0 14989 BZ 3 PET CG CAP 0.100000 12.0110 0 14990 BZ 3 PET C1 CL 0.630000 12.0110 0 14991 BZ 3 PET O11 OBL -0.520000 15.9990 0 14992 BZ 3 PET O12 OSL -0.340000 15.9990 0 14993 BZ 3 PET C3 CTL2 -0.050000 12.0110 0 14994 BZ 3 PET H31 HAL2 0.090000 1.0080 0 14995 BZ 3 PET H32 HAL2 0.090000 1.0080 0 14996 BZ 3 PET CZ CAP 0.100000 12.0110 0 14997 BZ 3 PET C2 CL 0.630000 12.0110 0 14998 BZ 3 PET O21 OBL -0.520000 15.9990 0 14999 BZ 3 PET O22 OSL -0.340000 15.9990 0 15000 BZ 3 PET C4 CTL2 -0.050000 12.0110 0 15001 BZ 3 PET H41 HAL2 0.090000 1.0080 0 15002 BZ 3 PET H42 HAL2 0.090000 1.0080 0 15003 BZ 4 PET CD1 CAP -0.115000 12.0110 0 15004 BZ 4 PET HD1 HP 0.115000 1.0080 0 15005 BZ 4 PET CE1 CAP -0.115000 12.0110 0 15006 BZ 4 PET HE1 HP 0.115000 1.0080 0 15007 BZ 4 PET CD2 CAP -0.115000 12.0110 0 15008 BZ 4 PET HD2 HP 0.115000 1.0080 0 15009 BZ 4 PET CE2 CAP -0.115000 12.0110 0 15010 BZ 4 PET HE2 HP 0.115000 1.0080 0 15011 BZ 4 PET CG CAP 0.100000 12.0110 0 15012 BZ 4 PET C1 CL 0.630000 12.0110 0 15013 BZ 4 PET O11 OBL -0.520000 15.9990 0 15014 BZ 4 PET O12 OSL -0.340000 15.9990 0 15015 BZ 4 PET C3 CTL2 -0.050000 12.0110 0 15016 BZ 4 PET H31 HAL2 0.090000 1.0080 0 15017 BZ 4 PET H32 HAL2 0.090000 1.0080 0 15018 BZ 4 PET CZ CAP 0.100000 12.0110 0 15019 BZ 4 PET C2 CL 0.630000 12.0110 0 15020 BZ 4 PET O21 OBL -0.520000 15.9990 0 15021 BZ 4 PET O22 OSL -0.340000 15.9990 0 15022 BZ 4 PET C4 CTL2 -0.050000 12.0110 0 15023 BZ 4 PET H41 HAL2 0.090000 1.0080 0 15024 BZ 4 PET H42 HAL2 0.090000 1.0080 0 15025 BZ 5 PET CD1 CAP -0.115000 12.0110 0 15026 BZ 5 PET HD1 HP 0.115000 1.0080 0 15027 BZ 5 PET CE1 CAP -0.115000 12.0110 0 15028 BZ 5 PET HE1 HP 0.115000 1.0080 0 15029 BZ 5 PET CD2 CAP -0.115000 12.0110 0 15030 BZ 5 PET HD2 HP 0.115000 1.0080 0 15031 BZ 5 PET CE2 CAP -0.115000 12.0110 0 15032 BZ 5 PET HE2 HP 0.115000 1.0080 0 15033 BZ 5 PET CG CAP 0.100000 12.0110 0 15034 BZ 5 PET C1 CL 0.630000 12.0110 0 15035 BZ 5 PET O11 OBL -0.520000 15.9990 0 15036 BZ 5 PET O12 OSL -0.340000 15.9990 0 15037 BZ 5 PET C3 CTL2 -0.050000 12.0110 0 15038 BZ 5 PET H31 HAL2 0.090000 1.0080 0 15039 BZ 5 PET H32 HAL2 0.090000 1.0080 0 15040 BZ 5 PET CZ CAP 0.100000 12.0110 0 15041 BZ 5 PET C2 CL 0.630000 12.0110 0 15042 BZ 5 PET O21 OBL -0.520000 15.9990 0 15043 BZ 5 PET O22 OSL -0.340000 15.9990 0 15044 BZ 5 PET C4 CTL2 -0.050000 12.0110 0 15045 BZ 5 PET H41 HAL2 0.090000 1.0080 0 15046 BZ 5 PET H42 HAL2 0.090000 1.0080 0 15047 BZ 6 PET CD1 CAP -0.115000 12.0110 0 15048 BZ 6 PET HD1 HP 0.115000 1.0080 0 15049 BZ 6 PET CE1 CAP -0.115000 12.0110 0 15050 BZ 6 PET HE1 HP 0.115000 1.0080 0 15051 BZ 6 PET CD2 CAP -0.115000 12.0110 0 15052 BZ 6 PET HD2 HP 0.115000 1.0080 0 15053 BZ 6 PET CE2 CAP -0.115000 12.0110 0 15054 BZ 6 PET HE2 HP 0.115000 1.0080 0 15055 BZ 6 PET CG CAP 0.100000 12.0110 0 15056 BZ 6 PET C1 CL 0.630000 12.0110 0 15057 BZ 6 PET O11 OBL -0.520000 15.9990 0 15058 BZ 6 PET O12 OSL -0.340000 15.9990 0 15059 BZ 6 PET C3 CTL2 -0.050000 12.0110 0 15060 BZ 6 PET H31 HAL2 0.090000 1.0080 0 15061 BZ 6 PET H32 HAL2 0.090000 1.0080 0 15062 BZ 6 PET CZ CAP 0.100000 12.0110 0 15063 BZ 6 PET C2 CL 0.630000 12.0110 0 15064 BZ 6 PET O21 OBL -0.520000 15.9990 0 15065 BZ 6 PET O22 OSL -0.340000 15.9990 0 15066 BZ 6 PET C4 CTL2 -0.050000 12.0110 0 15067 BZ 6 PET H41 HAL2 0.090000 1.0080 0 15068 BZ 6 PET H42 HAL2 0.090000 1.0080 0 15069 BZ 7 PET CD1 CAP -0.115000 12.0110 0 15070 BZ 7 PET HD1 HP 0.115000 1.0080 0 15071 BZ 7 PET CE1 CAP -0.115000 12.0110 0 15072 BZ 7 PET HE1 HP 0.115000 1.0080 0 15073 BZ 7 PET CD2 CAP -0.115000 12.0110 0 15074 BZ 7 PET HD2 HP 0.115000 1.0080 0 15075 BZ 7 PET CE2 CAP -0.115000 12.0110 0 15076 BZ 7 PET HE2 HP 0.115000 1.0080 0 15077 BZ 7 PET CG CAP 0.100000 12.0110 0 15078 BZ 7 PET C1 CL 0.630000 12.0110 0 15079 BZ 7 PET O11 OBL -0.520000 15.9990 0 15080 BZ 7 PET O12 OSL -0.340000 15.9990 0 15081 BZ 7 PET C3 CTL2 -0.050000 12.0110 0 15082 BZ 7 PET H31 HAL2 0.090000 1.0080 0 15083 BZ 7 PET H32 HAL2 0.090000 1.0080 0 15084 BZ 7 PET CZ CAP 0.100000 12.0110 0 15085 BZ 7 PET C2 CL 0.630000 12.0110 0 15086 BZ 7 PET O21 OBL -0.520000 15.9990 0 15087 BZ 7 PET O22 OSL -0.340000 15.9990 0 15088 BZ 7 PET C4 CTL2 -0.050000 12.0110 0 15089 BZ 7 PET H41 HAL2 0.090000 1.0080 0 15090 BZ 7 PET H42 HAL2 0.090000 1.0080 0 15091 BZ 8 PET CD1 CAP -0.115000 12.0110 0 15092 BZ 8 PET HD1 HP 0.115000 1.0080 0 15093 BZ 8 PET CE1 CAP -0.115000 12.0110 0 15094 BZ 8 PET HE1 HP 0.115000 1.0080 0 15095 BZ 8 PET CD2 CAP -0.115000 12.0110 0 15096 BZ 8 PET HD2 HP 0.115000 1.0080 0 15097 BZ 8 PET CE2 CAP -0.115000 12.0110 0 15098 BZ 8 PET HE2 HP 0.115000 1.0080 0 15099 BZ 8 PET CG CAP 0.100000 12.0110 0 15100 BZ 8 PET C1 CL 0.630000 12.0110 0 15101 BZ 8 PET O11 OBL -0.520000 15.9990 0 15102 BZ 8 PET O12 OSL -0.340000 15.9990 0 15103 BZ 8 PET C3 CTL2 -0.050000 12.0110 0 15104 BZ 8 PET H31 HAL2 0.090000 1.0080 0 15105 BZ 8 PET H32 HAL2 0.090000 1.0080 0 15106 BZ 8 PET CZ CAP 0.100000 12.0110 0 15107 BZ 8 PET C2 CL 0.630000 12.0110 0 15108 BZ 8 PET O21 OBL -0.520000 15.9990 0 15109 BZ 8 PET O22 OSL -0.340000 15.9990 0 15110 BZ 8 PET C4 CTL2 -0.050000 12.0110 0 15111 BZ 8 PET H41 HAL2 0.090000 1.0080 0 15112 BZ 8 PET H42 HAL2 0.090000 1.0080 0 15113 BZ 9 PET C1 CD 0.750000 12.0110 0 15114 BZ 9 PET O11 OB -0.550000 15.9990 0 15115 BZ 9 PET O12 OH1 -0.610000 15.9990 0 15116 BZ 9 PET CG CAP -0.030000 12.0110 0 15117 BZ 9 PET H12 H 0.440000 1.0080 0 15118 BZ 9 PET CD1 CAP -0.115000 12.0110 0 15119 BZ 9 PET HD1 HP 0.115000 1.0080 0 15120 BZ 9 PET CE1 CAP -0.115000 12.0110 0 15121 BZ 9 PET HE1 HP 0.115000 1.0080 0 15122 BZ 9 PET CD2 CAP -0.115000 12.0110 0 15123 BZ 9 PET HD2 HP 0.115000 1.0080 0 15124 BZ 9 PET CE2 CAP -0.115000 12.0110 0 15125 BZ 9 PET HE2 HP 0.115000 1.0080 0 15126 BZ 9 PET CZ CAP 0.100000 12.0110 0 15127 BZ 9 PET C2 CL 0.630000 12.0110 0 15128 BZ 9 PET O21 OBL -0.520000 15.9990 0 15129 BZ 9 PET O22 OSL -0.340000 15.9990 0 15130 BZ 9 PET C4 CTL2 -0.050000 12.0110 0 15131 BZ 9 PET H41 HAL2 0.090000 1.0080 0 15132 BZ 9 PET H42 HAL2 0.090000 1.0080 0 15133 CA 1 PET C2 CD 0.750000 12.0110 0 15134 CA 1 PET O21 OB -0.550000 15.9990 0 15135 CA 1 PET O22 OH1 -0.610000 15.9990 0 15136 CA 1 PET CZ CAP -0.030000 12.0110 0 15137 CA 1 PET H22 H 0.440000 1.0080 0 15138 CA 1 PET CD1 CAP -0.115000 12.0110 0 15139 CA 1 PET HD1 HP 0.115000 1.0080 0 15140 CA 1 PET CE1 CAP -0.115000 12.0110 0 15141 CA 1 PET HE1 HP 0.115000 1.0080 0 15142 CA 1 PET CD2 CAP -0.115000 12.0110 0 15143 CA 1 PET HD2 HP 0.115000 1.0080 0 15144 CA 1 PET CE2 CAP -0.115000 12.0110 0 15145 CA 1 PET HE2 HP 0.115000 1.0080 0 15146 CA 1 PET CG CAP 0.100000 12.0110 0 15147 CA 1 PET C1 CL 0.630000 12.0110 0 15148 CA 1 PET O11 OBL -0.520000 15.9990 0 15149 CA 1 PET O12 OSL -0.340000 15.9990 0 15150 CA 1 PET C3 CTL2 -0.050000 12.0110 0 15151 CA 1 PET H31 HAL2 0.090000 1.0080 0 15152 CA 1 PET H32 HAL2 0.090000 1.0080 0 15153 CA 2 PET CD1 CAP -0.115000 12.0110 0 15154 CA 2 PET HD1 HP 0.115000 1.0080 0 15155 CA 2 PET CE1 CAP -0.115000 12.0110 0 15156 CA 2 PET HE1 HP 0.115000 1.0080 0 15157 CA 2 PET CD2 CAP -0.115000 12.0110 0 15158 CA 2 PET HD2 HP 0.115000 1.0080 0 15159 CA 2 PET CE2 CAP -0.115000 12.0110 0 15160 CA 2 PET HE2 HP 0.115000 1.0080 0 15161 CA 2 PET CG CAP 0.100000 12.0110 0 15162 CA 2 PET C1 CL 0.630000 12.0110 0 15163 CA 2 PET O11 OBL -0.520000 15.9990 0 15164 CA 2 PET O12 OSL -0.340000 15.9990 0 15165 CA 2 PET C3 CTL2 -0.050000 12.0110 0 15166 CA 2 PET H31 HAL2 0.090000 1.0080 0 15167 CA 2 PET H32 HAL2 0.090000 1.0080 0 15168 CA 2 PET CZ CAP 0.100000 12.0110 0 15169 CA 2 PET C2 CL 0.630000 12.0110 0 15170 CA 2 PET O21 OBL -0.520000 15.9990 0 15171 CA 2 PET O22 OSL -0.340000 15.9990 0 15172 CA 2 PET C4 CTL2 -0.050000 12.0110 0 15173 CA 2 PET H41 HAL2 0.090000 1.0080 0 15174 CA 2 PET H42 HAL2 0.090000 1.0080 0 15175 CA 3 PET CD1 CAP -0.115000 12.0110 0 15176 CA 3 PET HD1 HP 0.115000 1.0080 0 15177 CA 3 PET CE1 CAP -0.115000 12.0110 0 15178 CA 3 PET HE1 HP 0.115000 1.0080 0 15179 CA 3 PET CD2 CAP -0.115000 12.0110 0 15180 CA 3 PET HD2 HP 0.115000 1.0080 0 15181 CA 3 PET CE2 CAP -0.115000 12.0110 0 15182 CA 3 PET HE2 HP 0.115000 1.0080 0 15183 CA 3 PET CG CAP 0.100000 12.0110 0 15184 CA 3 PET C1 CL 0.630000 12.0110 0 15185 CA 3 PET O11 OBL -0.520000 15.9990 0 15186 CA 3 PET O12 OSL -0.340000 15.9990 0 15187 CA 3 PET C3 CTL2 -0.050000 12.0110 0 15188 CA 3 PET H31 HAL2 0.090000 1.0080 0 15189 CA 3 PET H32 HAL2 0.090000 1.0080 0 15190 CA 3 PET CZ CAP 0.100000 12.0110 0 15191 CA 3 PET C2 CL 0.630000 12.0110 0 15192 CA 3 PET O21 OBL -0.520000 15.9990 0 15193 CA 3 PET O22 OSL -0.340000 15.9990 0 15194 CA 3 PET C4 CTL2 -0.050000 12.0110 0 15195 CA 3 PET H41 HAL2 0.090000 1.0080 0 15196 CA 3 PET H42 HAL2 0.090000 1.0080 0 15197 CA 4 PET CD1 CAP -0.115000 12.0110 0 15198 CA 4 PET HD1 HP 0.115000 1.0080 0 15199 CA 4 PET CE1 CAP -0.115000 12.0110 0 15200 CA 4 PET HE1 HP 0.115000 1.0080 0 15201 CA 4 PET CD2 CAP -0.115000 12.0110 0 15202 CA 4 PET HD2 HP 0.115000 1.0080 0 15203 CA 4 PET CE2 CAP -0.115000 12.0110 0 15204 CA 4 PET HE2 HP 0.115000 1.0080 0 15205 CA 4 PET CG CAP 0.100000 12.0110 0 15206 CA 4 PET C1 CL 0.630000 12.0110 0 15207 CA 4 PET O11 OBL -0.520000 15.9990 0 15208 CA 4 PET O12 OSL -0.340000 15.9990 0 15209 CA 4 PET C3 CTL2 -0.050000 12.0110 0 15210 CA 4 PET H31 HAL2 0.090000 1.0080 0 15211 CA 4 PET H32 HAL2 0.090000 1.0080 0 15212 CA 4 PET CZ CAP 0.100000 12.0110 0 15213 CA 4 PET C2 CL 0.630000 12.0110 0 15214 CA 4 PET O21 OBL -0.520000 15.9990 0 15215 CA 4 PET O22 OSL -0.340000 15.9990 0 15216 CA 4 PET C4 CTL2 -0.050000 12.0110 0 15217 CA 4 PET H41 HAL2 0.090000 1.0080 0 15218 CA 4 PET H42 HAL2 0.090000 1.0080 0 15219 CA 5 PET CD1 CAP -0.115000 12.0110 0 15220 CA 5 PET HD1 HP 0.115000 1.0080 0 15221 CA 5 PET CE1 CAP -0.115000 12.0110 0 15222 CA 5 PET HE1 HP 0.115000 1.0080 0 15223 CA 5 PET CD2 CAP -0.115000 12.0110 0 15224 CA 5 PET HD2 HP 0.115000 1.0080 0 15225 CA 5 PET CE2 CAP -0.115000 12.0110 0 15226 CA 5 PET HE2 HP 0.115000 1.0080 0 15227 CA 5 PET CG CAP 0.100000 12.0110 0 15228 CA 5 PET C1 CL 0.630000 12.0110 0 15229 CA 5 PET O11 OBL -0.520000 15.9990 0 15230 CA 5 PET O12 OSL -0.340000 15.9990 0 15231 CA 5 PET C3 CTL2 -0.050000 12.0110 0 15232 CA 5 PET H31 HAL2 0.090000 1.0080 0 15233 CA 5 PET H32 HAL2 0.090000 1.0080 0 15234 CA 5 PET CZ CAP 0.100000 12.0110 0 15235 CA 5 PET C2 CL 0.630000 12.0110 0 15236 CA 5 PET O21 OBL -0.520000 15.9990 0 15237 CA 5 PET O22 OSL -0.340000 15.9990 0 15238 CA 5 PET C4 CTL2 -0.050000 12.0110 0 15239 CA 5 PET H41 HAL2 0.090000 1.0080 0 15240 CA 5 PET H42 HAL2 0.090000 1.0080 0 15241 CA 6 PET CD1 CAP -0.115000 12.0110 0 15242 CA 6 PET HD1 HP 0.115000 1.0080 0 15243 CA 6 PET CE1 CAP -0.115000 12.0110 0 15244 CA 6 PET HE1 HP 0.115000 1.0080 0 15245 CA 6 PET CD2 CAP -0.115000 12.0110 0 15246 CA 6 PET HD2 HP 0.115000 1.0080 0 15247 CA 6 PET CE2 CAP -0.115000 12.0110 0 15248 CA 6 PET HE2 HP 0.115000 1.0080 0 15249 CA 6 PET CG CAP 0.100000 12.0110 0 15250 CA 6 PET C1 CL 0.630000 12.0110 0 15251 CA 6 PET O11 OBL -0.520000 15.9990 0 15252 CA 6 PET O12 OSL -0.340000 15.9990 0 15253 CA 6 PET C3 CTL2 -0.050000 12.0110 0 15254 CA 6 PET H31 HAL2 0.090000 1.0080 0 15255 CA 6 PET H32 HAL2 0.090000 1.0080 0 15256 CA 6 PET CZ CAP 0.100000 12.0110 0 15257 CA 6 PET C2 CL 0.630000 12.0110 0 15258 CA 6 PET O21 OBL -0.520000 15.9990 0 15259 CA 6 PET O22 OSL -0.340000 15.9990 0 15260 CA 6 PET C4 CTL2 -0.050000 12.0110 0 15261 CA 6 PET H41 HAL2 0.090000 1.0080 0 15262 CA 6 PET H42 HAL2 0.090000 1.0080 0 15263 CA 7 PET CD1 CAP -0.115000 12.0110 0 15264 CA 7 PET HD1 HP 0.115000 1.0080 0 15265 CA 7 PET CE1 CAP -0.115000 12.0110 0 15266 CA 7 PET HE1 HP 0.115000 1.0080 0 15267 CA 7 PET CD2 CAP -0.115000 12.0110 0 15268 CA 7 PET HD2 HP 0.115000 1.0080 0 15269 CA 7 PET CE2 CAP -0.115000 12.0110 0 15270 CA 7 PET HE2 HP 0.115000 1.0080 0 15271 CA 7 PET CG CAP 0.100000 12.0110 0 15272 CA 7 PET C1 CL 0.630000 12.0110 0 15273 CA 7 PET O11 OBL -0.520000 15.9990 0 15274 CA 7 PET O12 OSL -0.340000 15.9990 0 15275 CA 7 PET C3 CTL2 -0.050000 12.0110 0 15276 CA 7 PET H31 HAL2 0.090000 1.0080 0 15277 CA 7 PET H32 HAL2 0.090000 1.0080 0 15278 CA 7 PET CZ CAP 0.100000 12.0110 0 15279 CA 7 PET C2 CL 0.630000 12.0110 0 15280 CA 7 PET O21 OBL -0.520000 15.9990 0 15281 CA 7 PET O22 OSL -0.340000 15.9990 0 15282 CA 7 PET C4 CTL2 -0.050000 12.0110 0 15283 CA 7 PET H41 HAL2 0.090000 1.0080 0 15284 CA 7 PET H42 HAL2 0.090000 1.0080 0 15285 CA 8 PET CD1 CAP -0.115000 12.0110 0 15286 CA 8 PET HD1 HP 0.115000 1.0080 0 15287 CA 8 PET CE1 CAP -0.115000 12.0110 0 15288 CA 8 PET HE1 HP 0.115000 1.0080 0 15289 CA 8 PET CD2 CAP -0.115000 12.0110 0 15290 CA 8 PET HD2 HP 0.115000 1.0080 0 15291 CA 8 PET CE2 CAP -0.115000 12.0110 0 15292 CA 8 PET HE2 HP 0.115000 1.0080 0 15293 CA 8 PET CG CAP 0.100000 12.0110 0 15294 CA 8 PET C1 CL 0.630000 12.0110 0 15295 CA 8 PET O11 OBL -0.520000 15.9990 0 15296 CA 8 PET O12 OSL -0.340000 15.9990 0 15297 CA 8 PET C3 CTL2 -0.050000 12.0110 0 15298 CA 8 PET H31 HAL2 0.090000 1.0080 0 15299 CA 8 PET H32 HAL2 0.090000 1.0080 0 15300 CA 8 PET CZ CAP 0.100000 12.0110 0 15301 CA 8 PET C2 CL 0.630000 12.0110 0 15302 CA 8 PET O21 OBL -0.520000 15.9990 0 15303 CA 8 PET O22 OSL -0.340000 15.9990 0 15304 CA 8 PET C4 CTL2 -0.050000 12.0110 0 15305 CA 8 PET H41 HAL2 0.090000 1.0080 0 15306 CA 8 PET H42 HAL2 0.090000 1.0080 0 15307 CA 9 PET C1 CD 0.750000 12.0110 0 15308 CA 9 PET O11 OB -0.550000 15.9990 0 15309 CA 9 PET O12 OH1 -0.610000 15.9990 0 15310 CA 9 PET CG CAP -0.030000 12.0110 0 15311 CA 9 PET H12 H 0.440000 1.0080 0 15312 CA 9 PET CD1 CAP -0.115000 12.0110 0 15313 CA 9 PET HD1 HP 0.115000 1.0080 0 15314 CA 9 PET CE1 CAP -0.115000 12.0110 0 15315 CA 9 PET HE1 HP 0.115000 1.0080 0 15316 CA 9 PET CD2 CAP -0.115000 12.0110 0 15317 CA 9 PET HD2 HP 0.115000 1.0080 0 15318 CA 9 PET CE2 CAP -0.115000 12.0110 0 15319 CA 9 PET HE2 HP 0.115000 1.0080 0 15320 CA 9 PET CZ CAP 0.100000 12.0110 0 15321 CA 9 PET C2 CL 0.630000 12.0110 0 15322 CA 9 PET O21 OBL -0.520000 15.9990 0 15323 CA 9 PET O22 OSL -0.340000 15.9990 0 15324 CA 9 PET C4 CTL2 -0.050000 12.0110 0 15325 CA 9 PET H41 HAL2 0.090000 1.0080 0 15326 CA 9 PET H42 HAL2 0.090000 1.0080 0 15327 CB 1 PET C2 CD 0.750000 12.0110 0 15328 CB 1 PET O21 OB -0.550000 15.9990 0 15329 CB 1 PET O22 OH1 -0.610000 15.9990 0 15330 CB 1 PET CZ CAP -0.030000 12.0110 0 15331 CB 1 PET H22 H 0.440000 1.0080 0 15332 CB 1 PET CD1 CAP -0.115000 12.0110 0 15333 CB 1 PET HD1 HP 0.115000 1.0080 0 15334 CB 1 PET CE1 CAP -0.115000 12.0110 0 15335 CB 1 PET HE1 HP 0.115000 1.0080 0 15336 CB 1 PET CD2 CAP -0.115000 12.0110 0 15337 CB 1 PET HD2 HP 0.115000 1.0080 0 15338 CB 1 PET CE2 CAP -0.115000 12.0110 0 15339 CB 1 PET HE2 HP 0.115000 1.0080 0 15340 CB 1 PET CG CAP 0.100000 12.0110 0 15341 CB 1 PET C1 CL 0.630000 12.0110 0 15342 CB 1 PET O11 OBL -0.520000 15.9990 0 15343 CB 1 PET O12 OSL -0.340000 15.9990 0 15344 CB 1 PET C3 CTL2 -0.050000 12.0110 0 15345 CB 1 PET H31 HAL2 0.090000 1.0080 0 15346 CB 1 PET H32 HAL2 0.090000 1.0080 0 15347 CB 2 PET CD1 CAP -0.115000 12.0110 0 15348 CB 2 PET HD1 HP 0.115000 1.0080 0 15349 CB 2 PET CE1 CAP -0.115000 12.0110 0 15350 CB 2 PET HE1 HP 0.115000 1.0080 0 15351 CB 2 PET CD2 CAP -0.115000 12.0110 0 15352 CB 2 PET HD2 HP 0.115000 1.0080 0 15353 CB 2 PET CE2 CAP -0.115000 12.0110 0 15354 CB 2 PET HE2 HP 0.115000 1.0080 0 15355 CB 2 PET CG CAP 0.100000 12.0110 0 15356 CB 2 PET C1 CL 0.630000 12.0110 0 15357 CB 2 PET O11 OBL -0.520000 15.9990 0 15358 CB 2 PET O12 OSL -0.340000 15.9990 0 15359 CB 2 PET C3 CTL2 -0.050000 12.0110 0 15360 CB 2 PET H31 HAL2 0.090000 1.0080 0 15361 CB 2 PET H32 HAL2 0.090000 1.0080 0 15362 CB 2 PET CZ CAP 0.100000 12.0110 0 15363 CB 2 PET C2 CL 0.630000 12.0110 0 15364 CB 2 PET O21 OBL -0.520000 15.9990 0 15365 CB 2 PET O22 OSL -0.340000 15.9990 0 15366 CB 2 PET C4 CTL2 -0.050000 12.0110 0 15367 CB 2 PET H41 HAL2 0.090000 1.0080 0 15368 CB 2 PET H42 HAL2 0.090000 1.0080 0 15369 CB 3 PET CD1 CAP -0.115000 12.0110 0 15370 CB 3 PET HD1 HP 0.115000 1.0080 0 15371 CB 3 PET CE1 CAP -0.115000 12.0110 0 15372 CB 3 PET HE1 HP 0.115000 1.0080 0 15373 CB 3 PET CD2 CAP -0.115000 12.0110 0 15374 CB 3 PET HD2 HP 0.115000 1.0080 0 15375 CB 3 PET CE2 CAP -0.115000 12.0110 0 15376 CB 3 PET HE2 HP 0.115000 1.0080 0 15377 CB 3 PET CG CAP 0.100000 12.0110 0 15378 CB 3 PET C1 CL 0.630000 12.0110 0 15379 CB 3 PET O11 OBL -0.520000 15.9990 0 15380 CB 3 PET O12 OSL -0.340000 15.9990 0 15381 CB 3 PET C3 CTL2 -0.050000 12.0110 0 15382 CB 3 PET H31 HAL2 0.090000 1.0080 0 15383 CB 3 PET H32 HAL2 0.090000 1.0080 0 15384 CB 3 PET CZ CAP 0.100000 12.0110 0 15385 CB 3 PET C2 CL 0.630000 12.0110 0 15386 CB 3 PET O21 OBL -0.520000 15.9990 0 15387 CB 3 PET O22 OSL -0.340000 15.9990 0 15388 CB 3 PET C4 CTL2 -0.050000 12.0110 0 15389 CB 3 PET H41 HAL2 0.090000 1.0080 0 15390 CB 3 PET H42 HAL2 0.090000 1.0080 0 15391 CB 4 PET CD1 CAP -0.115000 12.0110 0 15392 CB 4 PET HD1 HP 0.115000 1.0080 0 15393 CB 4 PET CE1 CAP -0.115000 12.0110 0 15394 CB 4 PET HE1 HP 0.115000 1.0080 0 15395 CB 4 PET CD2 CAP -0.115000 12.0110 0 15396 CB 4 PET HD2 HP 0.115000 1.0080 0 15397 CB 4 PET CE2 CAP -0.115000 12.0110 0 15398 CB 4 PET HE2 HP 0.115000 1.0080 0 15399 CB 4 PET CG CAP 0.100000 12.0110 0 15400 CB 4 PET C1 CL 0.630000 12.0110 0 15401 CB 4 PET O11 OBL -0.520000 15.9990 0 15402 CB 4 PET O12 OSL -0.340000 15.9990 0 15403 CB 4 PET C3 CTL2 -0.050000 12.0110 0 15404 CB 4 PET H31 HAL2 0.090000 1.0080 0 15405 CB 4 PET H32 HAL2 0.090000 1.0080 0 15406 CB 4 PET CZ CAP 0.100000 12.0110 0 15407 CB 4 PET C2 CL 0.630000 12.0110 0 15408 CB 4 PET O21 OBL -0.520000 15.9990 0 15409 CB 4 PET O22 OSL -0.340000 15.9990 0 15410 CB 4 PET C4 CTL2 -0.050000 12.0110 0 15411 CB 4 PET H41 HAL2 0.090000 1.0080 0 15412 CB 4 PET H42 HAL2 0.090000 1.0080 0 15413 CB 5 PET CD1 CAP -0.115000 12.0110 0 15414 CB 5 PET HD1 HP 0.115000 1.0080 0 15415 CB 5 PET CE1 CAP -0.115000 12.0110 0 15416 CB 5 PET HE1 HP 0.115000 1.0080 0 15417 CB 5 PET CD2 CAP -0.115000 12.0110 0 15418 CB 5 PET HD2 HP 0.115000 1.0080 0 15419 CB 5 PET CE2 CAP -0.115000 12.0110 0 15420 CB 5 PET HE2 HP 0.115000 1.0080 0 15421 CB 5 PET CG CAP 0.100000 12.0110 0 15422 CB 5 PET C1 CL 0.630000 12.0110 0 15423 CB 5 PET O11 OBL -0.520000 15.9990 0 15424 CB 5 PET O12 OSL -0.340000 15.9990 0 15425 CB 5 PET C3 CTL2 -0.050000 12.0110 0 15426 CB 5 PET H31 HAL2 0.090000 1.0080 0 15427 CB 5 PET H32 HAL2 0.090000 1.0080 0 15428 CB 5 PET CZ CAP 0.100000 12.0110 0 15429 CB 5 PET C2 CL 0.630000 12.0110 0 15430 CB 5 PET O21 OBL -0.520000 15.9990 0 15431 CB 5 PET O22 OSL -0.340000 15.9990 0 15432 CB 5 PET C4 CTL2 -0.050000 12.0110 0 15433 CB 5 PET H41 HAL2 0.090000 1.0080 0 15434 CB 5 PET H42 HAL2 0.090000 1.0080 0 15435 CB 6 PET CD1 CAP -0.115000 12.0110 0 15436 CB 6 PET HD1 HP 0.115000 1.0080 0 15437 CB 6 PET CE1 CAP -0.115000 12.0110 0 15438 CB 6 PET HE1 HP 0.115000 1.0080 0 15439 CB 6 PET CD2 CAP -0.115000 12.0110 0 15440 CB 6 PET HD2 HP 0.115000 1.0080 0 15441 CB 6 PET CE2 CAP -0.115000 12.0110 0 15442 CB 6 PET HE2 HP 0.115000 1.0080 0 15443 CB 6 PET CG CAP 0.100000 12.0110 0 15444 CB 6 PET C1 CL 0.630000 12.0110 0 15445 CB 6 PET O11 OBL -0.520000 15.9990 0 15446 CB 6 PET O12 OSL -0.340000 15.9990 0 15447 CB 6 PET C3 CTL2 -0.050000 12.0110 0 15448 CB 6 PET H31 HAL2 0.090000 1.0080 0 15449 CB 6 PET H32 HAL2 0.090000 1.0080 0 15450 CB 6 PET CZ CAP 0.100000 12.0110 0 15451 CB 6 PET C2 CL 0.630000 12.0110 0 15452 CB 6 PET O21 OBL -0.520000 15.9990 0 15453 CB 6 PET O22 OSL -0.340000 15.9990 0 15454 CB 6 PET C4 CTL2 -0.050000 12.0110 0 15455 CB 6 PET H41 HAL2 0.090000 1.0080 0 15456 CB 6 PET H42 HAL2 0.090000 1.0080 0 15457 CB 7 PET CD1 CAP -0.115000 12.0110 0 15458 CB 7 PET HD1 HP 0.115000 1.0080 0 15459 CB 7 PET CE1 CAP -0.115000 12.0110 0 15460 CB 7 PET HE1 HP 0.115000 1.0080 0 15461 CB 7 PET CD2 CAP -0.115000 12.0110 0 15462 CB 7 PET HD2 HP 0.115000 1.0080 0 15463 CB 7 PET CE2 CAP -0.115000 12.0110 0 15464 CB 7 PET HE2 HP 0.115000 1.0080 0 15465 CB 7 PET CG CAP 0.100000 12.0110 0 15466 CB 7 PET C1 CL 0.630000 12.0110 0 15467 CB 7 PET O11 OBL -0.520000 15.9990 0 15468 CB 7 PET O12 OSL -0.340000 15.9990 0 15469 CB 7 PET C3 CTL2 -0.050000 12.0110 0 15470 CB 7 PET H31 HAL2 0.090000 1.0080 0 15471 CB 7 PET H32 HAL2 0.090000 1.0080 0 15472 CB 7 PET CZ CAP 0.100000 12.0110 0 15473 CB 7 PET C2 CL 0.630000 12.0110 0 15474 CB 7 PET O21 OBL -0.520000 15.9990 0 15475 CB 7 PET O22 OSL -0.340000 15.9990 0 15476 CB 7 PET C4 CTL2 -0.050000 12.0110 0 15477 CB 7 PET H41 HAL2 0.090000 1.0080 0 15478 CB 7 PET H42 HAL2 0.090000 1.0080 0 15479 CB 8 PET CD1 CAP -0.115000 12.0110 0 15480 CB 8 PET HD1 HP 0.115000 1.0080 0 15481 CB 8 PET CE1 CAP -0.115000 12.0110 0 15482 CB 8 PET HE1 HP 0.115000 1.0080 0 15483 CB 8 PET CD2 CAP -0.115000 12.0110 0 15484 CB 8 PET HD2 HP 0.115000 1.0080 0 15485 CB 8 PET CE2 CAP -0.115000 12.0110 0 15486 CB 8 PET HE2 HP 0.115000 1.0080 0 15487 CB 8 PET CG CAP 0.100000 12.0110 0 15488 CB 8 PET C1 CL 0.630000 12.0110 0 15489 CB 8 PET O11 OBL -0.520000 15.9990 0 15490 CB 8 PET O12 OSL -0.340000 15.9990 0 15491 CB 8 PET C3 CTL2 -0.050000 12.0110 0 15492 CB 8 PET H31 HAL2 0.090000 1.0080 0 15493 CB 8 PET H32 HAL2 0.090000 1.0080 0 15494 CB 8 PET CZ CAP 0.100000 12.0110 0 15495 CB 8 PET C2 CL 0.630000 12.0110 0 15496 CB 8 PET O21 OBL -0.520000 15.9990 0 15497 CB 8 PET O22 OSL -0.340000 15.9990 0 15498 CB 8 PET C4 CTL2 -0.050000 12.0110 0 15499 CB 8 PET H41 HAL2 0.090000 1.0080 0 15500 CB 8 PET H42 HAL2 0.090000 1.0080 0 15501 CB 9 PET C1 CD 0.750000 12.0110 0 15502 CB 9 PET O11 OB -0.550000 15.9990 0 15503 CB 9 PET O12 OH1 -0.610000 15.9990 0 15504 CB 9 PET CG CAP -0.030000 12.0110 0 15505 CB 9 PET H12 H 0.440000 1.0080 0 15506 CB 9 PET CD1 CAP -0.115000 12.0110 0 15507 CB 9 PET HD1 HP 0.115000 1.0080 0 15508 CB 9 PET CE1 CAP -0.115000 12.0110 0 15509 CB 9 PET HE1 HP 0.115000 1.0080 0 15510 CB 9 PET CD2 CAP -0.115000 12.0110 0 15511 CB 9 PET HD2 HP 0.115000 1.0080 0 15512 CB 9 PET CE2 CAP -0.115000 12.0110 0 15513 CB 9 PET HE2 HP 0.115000 1.0080 0 15514 CB 9 PET CZ CAP 0.100000 12.0110 0 15515 CB 9 PET C2 CL 0.630000 12.0110 0 15516 CB 9 PET O21 OBL -0.520000 15.9990 0 15517 CB 9 PET O22 OSL -0.340000 15.9990 0 15518 CB 9 PET C4 CTL2 -0.050000 12.0110 0 15519 CB 9 PET H41 HAL2 0.090000 1.0080 0 15520 CB 9 PET H42 HAL2 0.090000 1.0080 0 15521 CC 1 PET C2 CD 0.750000 12.0110 0 15522 CC 1 PET O21 OB -0.550000 15.9990 0 15523 CC 1 PET O22 OH1 -0.610000 15.9990 0 15524 CC 1 PET CZ CAP -0.030000 12.0110 0 15525 CC 1 PET H22 H 0.440000 1.0080 0 15526 CC 1 PET CD1 CAP -0.115000 12.0110 0 15527 CC 1 PET HD1 HP 0.115000 1.0080 0 15528 CC 1 PET CE1 CAP -0.115000 12.0110 0 15529 CC 1 PET HE1 HP 0.115000 1.0080 0 15530 CC 1 PET CD2 CAP -0.115000 12.0110 0 15531 CC 1 PET HD2 HP 0.115000 1.0080 0 15532 CC 1 PET CE2 CAP -0.115000 12.0110 0 15533 CC 1 PET HE2 HP 0.115000 1.0080 0 15534 CC 1 PET CG CAP 0.100000 12.0110 0 15535 CC 1 PET C1 CL 0.630000 12.0110 0 15536 CC 1 PET O11 OBL -0.520000 15.9990 0 15537 CC 1 PET O12 OSL -0.340000 15.9990 0 15538 CC 1 PET C3 CTL2 -0.050000 12.0110 0 15539 CC 1 PET H31 HAL2 0.090000 1.0080 0 15540 CC 1 PET H32 HAL2 0.090000 1.0080 0 15541 CC 2 PET CD1 CAP -0.115000 12.0110 0 15542 CC 2 PET HD1 HP 0.115000 1.0080 0 15543 CC 2 PET CE1 CAP -0.115000 12.0110 0 15544 CC 2 PET HE1 HP 0.115000 1.0080 0 15545 CC 2 PET CD2 CAP -0.115000 12.0110 0 15546 CC 2 PET HD2 HP 0.115000 1.0080 0 15547 CC 2 PET CE2 CAP -0.115000 12.0110 0 15548 CC 2 PET HE2 HP 0.115000 1.0080 0 15549 CC 2 PET CG CAP 0.100000 12.0110 0 15550 CC 2 PET C1 CL 0.630000 12.0110 0 15551 CC 2 PET O11 OBL -0.520000 15.9990 0 15552 CC 2 PET O12 OSL -0.340000 15.9990 0 15553 CC 2 PET C3 CTL2 -0.050000 12.0110 0 15554 CC 2 PET H31 HAL2 0.090000 1.0080 0 15555 CC 2 PET H32 HAL2 0.090000 1.0080 0 15556 CC 2 PET CZ CAP 0.100000 12.0110 0 15557 CC 2 PET C2 CL 0.630000 12.0110 0 15558 CC 2 PET O21 OBL -0.520000 15.9990 0 15559 CC 2 PET O22 OSL -0.340000 15.9990 0 15560 CC 2 PET C4 CTL2 -0.050000 12.0110 0 15561 CC 2 PET H41 HAL2 0.090000 1.0080 0 15562 CC 2 PET H42 HAL2 0.090000 1.0080 0 15563 CC 3 PET CD1 CAP -0.115000 12.0110 0 15564 CC 3 PET HD1 HP 0.115000 1.0080 0 15565 CC 3 PET CE1 CAP -0.115000 12.0110 0 15566 CC 3 PET HE1 HP 0.115000 1.0080 0 15567 CC 3 PET CD2 CAP -0.115000 12.0110 0 15568 CC 3 PET HD2 HP 0.115000 1.0080 0 15569 CC 3 PET CE2 CAP -0.115000 12.0110 0 15570 CC 3 PET HE2 HP 0.115000 1.0080 0 15571 CC 3 PET CG CAP 0.100000 12.0110 0 15572 CC 3 PET C1 CL 0.630000 12.0110 0 15573 CC 3 PET O11 OBL -0.520000 15.9990 0 15574 CC 3 PET O12 OSL -0.340000 15.9990 0 15575 CC 3 PET C3 CTL2 -0.050000 12.0110 0 15576 CC 3 PET H31 HAL2 0.090000 1.0080 0 15577 CC 3 PET H32 HAL2 0.090000 1.0080 0 15578 CC 3 PET CZ CAP 0.100000 12.0110 0 15579 CC 3 PET C2 CL 0.630000 12.0110 0 15580 CC 3 PET O21 OBL -0.520000 15.9990 0 15581 CC 3 PET O22 OSL -0.340000 15.9990 0 15582 CC 3 PET C4 CTL2 -0.050000 12.0110 0 15583 CC 3 PET H41 HAL2 0.090000 1.0080 0 15584 CC 3 PET H42 HAL2 0.090000 1.0080 0 15585 CC 4 PET CD1 CAP -0.115000 12.0110 0 15586 CC 4 PET HD1 HP 0.115000 1.0080 0 15587 CC 4 PET CE1 CAP -0.115000 12.0110 0 15588 CC 4 PET HE1 HP 0.115000 1.0080 0 15589 CC 4 PET CD2 CAP -0.115000 12.0110 0 15590 CC 4 PET HD2 HP 0.115000 1.0080 0 15591 CC 4 PET CE2 CAP -0.115000 12.0110 0 15592 CC 4 PET HE2 HP 0.115000 1.0080 0 15593 CC 4 PET CG CAP 0.100000 12.0110 0 15594 CC 4 PET C1 CL 0.630000 12.0110 0 15595 CC 4 PET O11 OBL -0.520000 15.9990 0 15596 CC 4 PET O12 OSL -0.340000 15.9990 0 15597 CC 4 PET C3 CTL2 -0.050000 12.0110 0 15598 CC 4 PET H31 HAL2 0.090000 1.0080 0 15599 CC 4 PET H32 HAL2 0.090000 1.0080 0 15600 CC 4 PET CZ CAP 0.100000 12.0110 0 15601 CC 4 PET C2 CL 0.630000 12.0110 0 15602 CC 4 PET O21 OBL -0.520000 15.9990 0 15603 CC 4 PET O22 OSL -0.340000 15.9990 0 15604 CC 4 PET C4 CTL2 -0.050000 12.0110 0 15605 CC 4 PET H41 HAL2 0.090000 1.0080 0 15606 CC 4 PET H42 HAL2 0.090000 1.0080 0 15607 CC 5 PET CD1 CAP -0.115000 12.0110 0 15608 CC 5 PET HD1 HP 0.115000 1.0080 0 15609 CC 5 PET CE1 CAP -0.115000 12.0110 0 15610 CC 5 PET HE1 HP 0.115000 1.0080 0 15611 CC 5 PET CD2 CAP -0.115000 12.0110 0 15612 CC 5 PET HD2 HP 0.115000 1.0080 0 15613 CC 5 PET CE2 CAP -0.115000 12.0110 0 15614 CC 5 PET HE2 HP 0.115000 1.0080 0 15615 CC 5 PET CG CAP 0.100000 12.0110 0 15616 CC 5 PET C1 CL 0.630000 12.0110 0 15617 CC 5 PET O11 OBL -0.520000 15.9990 0 15618 CC 5 PET O12 OSL -0.340000 15.9990 0 15619 CC 5 PET C3 CTL2 -0.050000 12.0110 0 15620 CC 5 PET H31 HAL2 0.090000 1.0080 0 15621 CC 5 PET H32 HAL2 0.090000 1.0080 0 15622 CC 5 PET CZ CAP 0.100000 12.0110 0 15623 CC 5 PET C2 CL 0.630000 12.0110 0 15624 CC 5 PET O21 OBL -0.520000 15.9990 0 15625 CC 5 PET O22 OSL -0.340000 15.9990 0 15626 CC 5 PET C4 CTL2 -0.050000 12.0110 0 15627 CC 5 PET H41 HAL2 0.090000 1.0080 0 15628 CC 5 PET H42 HAL2 0.090000 1.0080 0 15629 CC 6 PET CD1 CAP -0.115000 12.0110 0 15630 CC 6 PET HD1 HP 0.115000 1.0080 0 15631 CC 6 PET CE1 CAP -0.115000 12.0110 0 15632 CC 6 PET HE1 HP 0.115000 1.0080 0 15633 CC 6 PET CD2 CAP -0.115000 12.0110 0 15634 CC 6 PET HD2 HP 0.115000 1.0080 0 15635 CC 6 PET CE2 CAP -0.115000 12.0110 0 15636 CC 6 PET HE2 HP 0.115000 1.0080 0 15637 CC 6 PET CG CAP 0.100000 12.0110 0 15638 CC 6 PET C1 CL 0.630000 12.0110 0 15639 CC 6 PET O11 OBL -0.520000 15.9990 0 15640 CC 6 PET O12 OSL -0.340000 15.9990 0 15641 CC 6 PET C3 CTL2 -0.050000 12.0110 0 15642 CC 6 PET H31 HAL2 0.090000 1.0080 0 15643 CC 6 PET H32 HAL2 0.090000 1.0080 0 15644 CC 6 PET CZ CAP 0.100000 12.0110 0 15645 CC 6 PET C2 CL 0.630000 12.0110 0 15646 CC 6 PET O21 OBL -0.520000 15.9990 0 15647 CC 6 PET O22 OSL -0.340000 15.9990 0 15648 CC 6 PET C4 CTL2 -0.050000 12.0110 0 15649 CC 6 PET H41 HAL2 0.090000 1.0080 0 15650 CC 6 PET H42 HAL2 0.090000 1.0080 0 15651 CC 7 PET CD1 CAP -0.115000 12.0110 0 15652 CC 7 PET HD1 HP 0.115000 1.0080 0 15653 CC 7 PET CE1 CAP -0.115000 12.0110 0 15654 CC 7 PET HE1 HP 0.115000 1.0080 0 15655 CC 7 PET CD2 CAP -0.115000 12.0110 0 15656 CC 7 PET HD2 HP 0.115000 1.0080 0 15657 CC 7 PET CE2 CAP -0.115000 12.0110 0 15658 CC 7 PET HE2 HP 0.115000 1.0080 0 15659 CC 7 PET CG CAP 0.100000 12.0110 0 15660 CC 7 PET C1 CL 0.630000 12.0110 0 15661 CC 7 PET O11 OBL -0.520000 15.9990 0 15662 CC 7 PET O12 OSL -0.340000 15.9990 0 15663 CC 7 PET C3 CTL2 -0.050000 12.0110 0 15664 CC 7 PET H31 HAL2 0.090000 1.0080 0 15665 CC 7 PET H32 HAL2 0.090000 1.0080 0 15666 CC 7 PET CZ CAP 0.100000 12.0110 0 15667 CC 7 PET C2 CL 0.630000 12.0110 0 15668 CC 7 PET O21 OBL -0.520000 15.9990 0 15669 CC 7 PET O22 OSL -0.340000 15.9990 0 15670 CC 7 PET C4 CTL2 -0.050000 12.0110 0 15671 CC 7 PET H41 HAL2 0.090000 1.0080 0 15672 CC 7 PET H42 HAL2 0.090000 1.0080 0 15673 CC 8 PET CD1 CAP -0.115000 12.0110 0 15674 CC 8 PET HD1 HP 0.115000 1.0080 0 15675 CC 8 PET CE1 CAP -0.115000 12.0110 0 15676 CC 8 PET HE1 HP 0.115000 1.0080 0 15677 CC 8 PET CD2 CAP -0.115000 12.0110 0 15678 CC 8 PET HD2 HP 0.115000 1.0080 0 15679 CC 8 PET CE2 CAP -0.115000 12.0110 0 15680 CC 8 PET HE2 HP 0.115000 1.0080 0 15681 CC 8 PET CG CAP 0.100000 12.0110 0 15682 CC 8 PET C1 CL 0.630000 12.0110 0 15683 CC 8 PET O11 OBL -0.520000 15.9990 0 15684 CC 8 PET O12 OSL -0.340000 15.9990 0 15685 CC 8 PET C3 CTL2 -0.050000 12.0110 0 15686 CC 8 PET H31 HAL2 0.090000 1.0080 0 15687 CC 8 PET H32 HAL2 0.090000 1.0080 0 15688 CC 8 PET CZ CAP 0.100000 12.0110 0 15689 CC 8 PET C2 CL 0.630000 12.0110 0 15690 CC 8 PET O21 OBL -0.520000 15.9990 0 15691 CC 8 PET O22 OSL -0.340000 15.9990 0 15692 CC 8 PET C4 CTL2 -0.050000 12.0110 0 15693 CC 8 PET H41 HAL2 0.090000 1.0080 0 15694 CC 8 PET H42 HAL2 0.090000 1.0080 0 15695 CC 9 PET C1 CD 0.750000 12.0110 0 15696 CC 9 PET O11 OB -0.550000 15.9990 0 15697 CC 9 PET O12 OH1 -0.610000 15.9990 0 15698 CC 9 PET CG CAP -0.030000 12.0110 0 15699 CC 9 PET H12 H 0.440000 1.0080 0 15700 CC 9 PET CD1 CAP -0.115000 12.0110 0 15701 CC 9 PET HD1 HP 0.115000 1.0080 0 15702 CC 9 PET CE1 CAP -0.115000 12.0110 0 15703 CC 9 PET HE1 HP 0.115000 1.0080 0 15704 CC 9 PET CD2 CAP -0.115000 12.0110 0 15705 CC 9 PET HD2 HP 0.115000 1.0080 0 15706 CC 9 PET CE2 CAP -0.115000 12.0110 0 15707 CC 9 PET HE2 HP 0.115000 1.0080 0 15708 CC 9 PET CZ CAP 0.100000 12.0110 0 15709 CC 9 PET C2 CL 0.630000 12.0110 0 15710 CC 9 PET O21 OBL -0.520000 15.9990 0 15711 CC 9 PET O22 OSL -0.340000 15.9990 0 15712 CC 9 PET C4 CTL2 -0.050000 12.0110 0 15713 CC 9 PET H41 HAL2 0.090000 1.0080 0 15714 CC 9 PET H42 HAL2 0.090000 1.0080 0 15715 CD 1 PET C2 CD 0.750000 12.0110 0 15716 CD 1 PET O21 OB -0.550000 15.9990 0 15717 CD 1 PET O22 OH1 -0.610000 15.9990 0 15718 CD 1 PET CZ CAP -0.030000 12.0110 0 15719 CD 1 PET H22 H 0.440000 1.0080 0 15720 CD 1 PET CD1 CAP -0.115000 12.0110 0 15721 CD 1 PET HD1 HP 0.115000 1.0080 0 15722 CD 1 PET CE1 CAP -0.115000 12.0110 0 15723 CD 1 PET HE1 HP 0.115000 1.0080 0 15724 CD 1 PET CD2 CAP -0.115000 12.0110 0 15725 CD 1 PET HD2 HP 0.115000 1.0080 0 15726 CD 1 PET CE2 CAP -0.115000 12.0110 0 15727 CD 1 PET HE2 HP 0.115000 1.0080 0 15728 CD 1 PET CG CAP 0.100000 12.0110 0 15729 CD 1 PET C1 CL 0.630000 12.0110 0 15730 CD 1 PET O11 OBL -0.520000 15.9990 0 15731 CD 1 PET O12 OSL -0.340000 15.9990 0 15732 CD 1 PET C3 CTL2 -0.050000 12.0110 0 15733 CD 1 PET H31 HAL2 0.090000 1.0080 0 15734 CD 1 PET H32 HAL2 0.090000 1.0080 0 15735 CD 2 PET CD1 CAP -0.115000 12.0110 0 15736 CD 2 PET HD1 HP 0.115000 1.0080 0 15737 CD 2 PET CE1 CAP -0.115000 12.0110 0 15738 CD 2 PET HE1 HP 0.115000 1.0080 0 15739 CD 2 PET CD2 CAP -0.115000 12.0110 0 15740 CD 2 PET HD2 HP 0.115000 1.0080 0 15741 CD 2 PET CE2 CAP -0.115000 12.0110 0 15742 CD 2 PET HE2 HP 0.115000 1.0080 0 15743 CD 2 PET CG CAP 0.100000 12.0110 0 15744 CD 2 PET C1 CL 0.630000 12.0110 0 15745 CD 2 PET O11 OBL -0.520000 15.9990 0 15746 CD 2 PET O12 OSL -0.340000 15.9990 0 15747 CD 2 PET C3 CTL2 -0.050000 12.0110 0 15748 CD 2 PET H31 HAL2 0.090000 1.0080 0 15749 CD 2 PET H32 HAL2 0.090000 1.0080 0 15750 CD 2 PET CZ CAP 0.100000 12.0110 0 15751 CD 2 PET C2 CL 0.630000 12.0110 0 15752 CD 2 PET O21 OBL -0.520000 15.9990 0 15753 CD 2 PET O22 OSL -0.340000 15.9990 0 15754 CD 2 PET C4 CTL2 -0.050000 12.0110 0 15755 CD 2 PET H41 HAL2 0.090000 1.0080 0 15756 CD 2 PET H42 HAL2 0.090000 1.0080 0 15757 CD 3 PET CD1 CAP -0.115000 12.0110 0 15758 CD 3 PET HD1 HP 0.115000 1.0080 0 15759 CD 3 PET CE1 CAP -0.115000 12.0110 0 15760 CD 3 PET HE1 HP 0.115000 1.0080 0 15761 CD 3 PET CD2 CAP -0.115000 12.0110 0 15762 CD 3 PET HD2 HP 0.115000 1.0080 0 15763 CD 3 PET CE2 CAP -0.115000 12.0110 0 15764 CD 3 PET HE2 HP 0.115000 1.0080 0 15765 CD 3 PET CG CAP 0.100000 12.0110 0 15766 CD 3 PET C1 CL 0.630000 12.0110 0 15767 CD 3 PET O11 OBL -0.520000 15.9990 0 15768 CD 3 PET O12 OSL -0.340000 15.9990 0 15769 CD 3 PET C3 CTL2 -0.050000 12.0110 0 15770 CD 3 PET H31 HAL2 0.090000 1.0080 0 15771 CD 3 PET H32 HAL2 0.090000 1.0080 0 15772 CD 3 PET CZ CAP 0.100000 12.0110 0 15773 CD 3 PET C2 CL 0.630000 12.0110 0 15774 CD 3 PET O21 OBL -0.520000 15.9990 0 15775 CD 3 PET O22 OSL -0.340000 15.9990 0 15776 CD 3 PET C4 CTL2 -0.050000 12.0110 0 15777 CD 3 PET H41 HAL2 0.090000 1.0080 0 15778 CD 3 PET H42 HAL2 0.090000 1.0080 0 15779 CD 4 PET CD1 CAP -0.115000 12.0110 0 15780 CD 4 PET HD1 HP 0.115000 1.0080 0 15781 CD 4 PET CE1 CAP -0.115000 12.0110 0 15782 CD 4 PET HE1 HP 0.115000 1.0080 0 15783 CD 4 PET CD2 CAP -0.115000 12.0110 0 15784 CD 4 PET HD2 HP 0.115000 1.0080 0 15785 CD 4 PET CE2 CAP -0.115000 12.0110 0 15786 CD 4 PET HE2 HP 0.115000 1.0080 0 15787 CD 4 PET CG CAP 0.100000 12.0110 0 15788 CD 4 PET C1 CL 0.630000 12.0110 0 15789 CD 4 PET O11 OBL -0.520000 15.9990 0 15790 CD 4 PET O12 OSL -0.340000 15.9990 0 15791 CD 4 PET C3 CTL2 -0.050000 12.0110 0 15792 CD 4 PET H31 HAL2 0.090000 1.0080 0 15793 CD 4 PET H32 HAL2 0.090000 1.0080 0 15794 CD 4 PET CZ CAP 0.100000 12.0110 0 15795 CD 4 PET C2 CL 0.630000 12.0110 0 15796 CD 4 PET O21 OBL -0.520000 15.9990 0 15797 CD 4 PET O22 OSL -0.340000 15.9990 0 15798 CD 4 PET C4 CTL2 -0.050000 12.0110 0 15799 CD 4 PET H41 HAL2 0.090000 1.0080 0 15800 CD 4 PET H42 HAL2 0.090000 1.0080 0 15801 CD 5 PET CD1 CAP -0.115000 12.0110 0 15802 CD 5 PET HD1 HP 0.115000 1.0080 0 15803 CD 5 PET CE1 CAP -0.115000 12.0110 0 15804 CD 5 PET HE1 HP 0.115000 1.0080 0 15805 CD 5 PET CD2 CAP -0.115000 12.0110 0 15806 CD 5 PET HD2 HP 0.115000 1.0080 0 15807 CD 5 PET CE2 CAP -0.115000 12.0110 0 15808 CD 5 PET HE2 HP 0.115000 1.0080 0 15809 CD 5 PET CG CAP 0.100000 12.0110 0 15810 CD 5 PET C1 CL 0.630000 12.0110 0 15811 CD 5 PET O11 OBL -0.520000 15.9990 0 15812 CD 5 PET O12 OSL -0.340000 15.9990 0 15813 CD 5 PET C3 CTL2 -0.050000 12.0110 0 15814 CD 5 PET H31 HAL2 0.090000 1.0080 0 15815 CD 5 PET H32 HAL2 0.090000 1.0080 0 15816 CD 5 PET CZ CAP 0.100000 12.0110 0 15817 CD 5 PET C2 CL 0.630000 12.0110 0 15818 CD 5 PET O21 OBL -0.520000 15.9990 0 15819 CD 5 PET O22 OSL -0.340000 15.9990 0 15820 CD 5 PET C4 CTL2 -0.050000 12.0110 0 15821 CD 5 PET H41 HAL2 0.090000 1.0080 0 15822 CD 5 PET H42 HAL2 0.090000 1.0080 0 15823 CD 6 PET CD1 CAP -0.115000 12.0110 0 15824 CD 6 PET HD1 HP 0.115000 1.0080 0 15825 CD 6 PET CE1 CAP -0.115000 12.0110 0 15826 CD 6 PET HE1 HP 0.115000 1.0080 0 15827 CD 6 PET CD2 CAP -0.115000 12.0110 0 15828 CD 6 PET HD2 HP 0.115000 1.0080 0 15829 CD 6 PET CE2 CAP -0.115000 12.0110 0 15830 CD 6 PET HE2 HP 0.115000 1.0080 0 15831 CD 6 PET CG CAP 0.100000 12.0110 0 15832 CD 6 PET C1 CL 0.630000 12.0110 0 15833 CD 6 PET O11 OBL -0.520000 15.9990 0 15834 CD 6 PET O12 OSL -0.340000 15.9990 0 15835 CD 6 PET C3 CTL2 -0.050000 12.0110 0 15836 CD 6 PET H31 HAL2 0.090000 1.0080 0 15837 CD 6 PET H32 HAL2 0.090000 1.0080 0 15838 CD 6 PET CZ CAP 0.100000 12.0110 0 15839 CD 6 PET C2 CL 0.630000 12.0110 0 15840 CD 6 PET O21 OBL -0.520000 15.9990 0 15841 CD 6 PET O22 OSL -0.340000 15.9990 0 15842 CD 6 PET C4 CTL2 -0.050000 12.0110 0 15843 CD 6 PET H41 HAL2 0.090000 1.0080 0 15844 CD 6 PET H42 HAL2 0.090000 1.0080 0 15845 CD 7 PET CD1 CAP -0.115000 12.0110 0 15846 CD 7 PET HD1 HP 0.115000 1.0080 0 15847 CD 7 PET CE1 CAP -0.115000 12.0110 0 15848 CD 7 PET HE1 HP 0.115000 1.0080 0 15849 CD 7 PET CD2 CAP -0.115000 12.0110 0 15850 CD 7 PET HD2 HP 0.115000 1.0080 0 15851 CD 7 PET CE2 CAP -0.115000 12.0110 0 15852 CD 7 PET HE2 HP 0.115000 1.0080 0 15853 CD 7 PET CG CAP 0.100000 12.0110 0 15854 CD 7 PET C1 CL 0.630000 12.0110 0 15855 CD 7 PET O11 OBL -0.520000 15.9990 0 15856 CD 7 PET O12 OSL -0.340000 15.9990 0 15857 CD 7 PET C3 CTL2 -0.050000 12.0110 0 15858 CD 7 PET H31 HAL2 0.090000 1.0080 0 15859 CD 7 PET H32 HAL2 0.090000 1.0080 0 15860 CD 7 PET CZ CAP 0.100000 12.0110 0 15861 CD 7 PET C2 CL 0.630000 12.0110 0 15862 CD 7 PET O21 OBL -0.520000 15.9990 0 15863 CD 7 PET O22 OSL -0.340000 15.9990 0 15864 CD 7 PET C4 CTL2 -0.050000 12.0110 0 15865 CD 7 PET H41 HAL2 0.090000 1.0080 0 15866 CD 7 PET H42 HAL2 0.090000 1.0080 0 15867 CD 8 PET CD1 CAP -0.115000 12.0110 0 15868 CD 8 PET HD1 HP 0.115000 1.0080 0 15869 CD 8 PET CE1 CAP -0.115000 12.0110 0 15870 CD 8 PET HE1 HP 0.115000 1.0080 0 15871 CD 8 PET CD2 CAP -0.115000 12.0110 0 15872 CD 8 PET HD2 HP 0.115000 1.0080 0 15873 CD 8 PET CE2 CAP -0.115000 12.0110 0 15874 CD 8 PET HE2 HP 0.115000 1.0080 0 15875 CD 8 PET CG CAP 0.100000 12.0110 0 15876 CD 8 PET C1 CL 0.630000 12.0110 0 15877 CD 8 PET O11 OBL -0.520000 15.9990 0 15878 CD 8 PET O12 OSL -0.340000 15.9990 0 15879 CD 8 PET C3 CTL2 -0.050000 12.0110 0 15880 CD 8 PET H31 HAL2 0.090000 1.0080 0 15881 CD 8 PET H32 HAL2 0.090000 1.0080 0 15882 CD 8 PET CZ CAP 0.100000 12.0110 0 15883 CD 8 PET C2 CL 0.630000 12.0110 0 15884 CD 8 PET O21 OBL -0.520000 15.9990 0 15885 CD 8 PET O22 OSL -0.340000 15.9990 0 15886 CD 8 PET C4 CTL2 -0.050000 12.0110 0 15887 CD 8 PET H41 HAL2 0.090000 1.0080 0 15888 CD 8 PET H42 HAL2 0.090000 1.0080 0 15889 CD 9 PET C1 CD 0.750000 12.0110 0 15890 CD 9 PET O11 OB -0.550000 15.9990 0 15891 CD 9 PET O12 OH1 -0.610000 15.9990 0 15892 CD 9 PET CG CAP -0.030000 12.0110 0 15893 CD 9 PET H12 H 0.440000 1.0080 0 15894 CD 9 PET CD1 CAP -0.115000 12.0110 0 15895 CD 9 PET HD1 HP 0.115000 1.0080 0 15896 CD 9 PET CE1 CAP -0.115000 12.0110 0 15897 CD 9 PET HE1 HP 0.115000 1.0080 0 15898 CD 9 PET CD2 CAP -0.115000 12.0110 0 15899 CD 9 PET HD2 HP 0.115000 1.0080 0 15900 CD 9 PET CE2 CAP -0.115000 12.0110 0 15901 CD 9 PET HE2 HP 0.115000 1.0080 0 15902 CD 9 PET CZ CAP 0.100000 12.0110 0 15903 CD 9 PET C2 CL 0.630000 12.0110 0 15904 CD 9 PET O21 OBL -0.520000 15.9990 0 15905 CD 9 PET O22 OSL -0.340000 15.9990 0 15906 CD 9 PET C4 CTL2 -0.050000 12.0110 0 15907 CD 9 PET H41 HAL2 0.090000 1.0080 0 15908 CD 9 PET H42 HAL2 0.090000 1.0080 0 15909 CE 1 PET C2 CD 0.750000 12.0110 0 15910 CE 1 PET O21 OB -0.550000 15.9990 0 15911 CE 1 PET O22 OH1 -0.610000 15.9990 0 15912 CE 1 PET CZ CAP -0.030000 12.0110 0 15913 CE 1 PET H22 H 0.440000 1.0080 0 15914 CE 1 PET CD1 CAP -0.115000 12.0110 0 15915 CE 1 PET HD1 HP 0.115000 1.0080 0 15916 CE 1 PET CE1 CAP -0.115000 12.0110 0 15917 CE 1 PET HE1 HP 0.115000 1.0080 0 15918 CE 1 PET CD2 CAP -0.115000 12.0110 0 15919 CE 1 PET HD2 HP 0.115000 1.0080 0 15920 CE 1 PET CE2 CAP -0.115000 12.0110 0 15921 CE 1 PET HE2 HP 0.115000 1.0080 0 15922 CE 1 PET CG CAP 0.100000 12.0110 0 15923 CE 1 PET C1 CL 0.630000 12.0110 0 15924 CE 1 PET O11 OBL -0.520000 15.9990 0 15925 CE 1 PET O12 OSL -0.340000 15.9990 0 15926 CE 1 PET C3 CTL2 -0.050000 12.0110 0 15927 CE 1 PET H31 HAL2 0.090000 1.0080 0 15928 CE 1 PET H32 HAL2 0.090000 1.0080 0 15929 CE 2 PET CD1 CAP -0.115000 12.0110 0 15930 CE 2 PET HD1 HP 0.115000 1.0080 0 15931 CE 2 PET CE1 CAP -0.115000 12.0110 0 15932 CE 2 PET HE1 HP 0.115000 1.0080 0 15933 CE 2 PET CD2 CAP -0.115000 12.0110 0 15934 CE 2 PET HD2 HP 0.115000 1.0080 0 15935 CE 2 PET CE2 CAP -0.115000 12.0110 0 15936 CE 2 PET HE2 HP 0.115000 1.0080 0 15937 CE 2 PET CG CAP 0.100000 12.0110 0 15938 CE 2 PET C1 CL 0.630000 12.0110 0 15939 CE 2 PET O11 OBL -0.520000 15.9990 0 15940 CE 2 PET O12 OSL -0.340000 15.9990 0 15941 CE 2 PET C3 CTL2 -0.050000 12.0110 0 15942 CE 2 PET H31 HAL2 0.090000 1.0080 0 15943 CE 2 PET H32 HAL2 0.090000 1.0080 0 15944 CE 2 PET CZ CAP 0.100000 12.0110 0 15945 CE 2 PET C2 CL 0.630000 12.0110 0 15946 CE 2 PET O21 OBL -0.520000 15.9990 0 15947 CE 2 PET O22 OSL -0.340000 15.9990 0 15948 CE 2 PET C4 CTL2 -0.050000 12.0110 0 15949 CE 2 PET H41 HAL2 0.090000 1.0080 0 15950 CE 2 PET H42 HAL2 0.090000 1.0080 0 15951 CE 3 PET CD1 CAP -0.115000 12.0110 0 15952 CE 3 PET HD1 HP 0.115000 1.0080 0 15953 CE 3 PET CE1 CAP -0.115000 12.0110 0 15954 CE 3 PET HE1 HP 0.115000 1.0080 0 15955 CE 3 PET CD2 CAP -0.115000 12.0110 0 15956 CE 3 PET HD2 HP 0.115000 1.0080 0 15957 CE 3 PET CE2 CAP -0.115000 12.0110 0 15958 CE 3 PET HE2 HP 0.115000 1.0080 0 15959 CE 3 PET CG CAP 0.100000 12.0110 0 15960 CE 3 PET C1 CL 0.630000 12.0110 0 15961 CE 3 PET O11 OBL -0.520000 15.9990 0 15962 CE 3 PET O12 OSL -0.340000 15.9990 0 15963 CE 3 PET C3 CTL2 -0.050000 12.0110 0 15964 CE 3 PET H31 HAL2 0.090000 1.0080 0 15965 CE 3 PET H32 HAL2 0.090000 1.0080 0 15966 CE 3 PET CZ CAP 0.100000 12.0110 0 15967 CE 3 PET C2 CL 0.630000 12.0110 0 15968 CE 3 PET O21 OBL -0.520000 15.9990 0 15969 CE 3 PET O22 OSL -0.340000 15.9990 0 15970 CE 3 PET C4 CTL2 -0.050000 12.0110 0 15971 CE 3 PET H41 HAL2 0.090000 1.0080 0 15972 CE 3 PET H42 HAL2 0.090000 1.0080 0 15973 CE 4 PET CD1 CAP -0.115000 12.0110 0 15974 CE 4 PET HD1 HP 0.115000 1.0080 0 15975 CE 4 PET CE1 CAP -0.115000 12.0110 0 15976 CE 4 PET HE1 HP 0.115000 1.0080 0 15977 CE 4 PET CD2 CAP -0.115000 12.0110 0 15978 CE 4 PET HD2 HP 0.115000 1.0080 0 15979 CE 4 PET CE2 CAP -0.115000 12.0110 0 15980 CE 4 PET HE2 HP 0.115000 1.0080 0 15981 CE 4 PET CG CAP 0.100000 12.0110 0 15982 CE 4 PET C1 CL 0.630000 12.0110 0 15983 CE 4 PET O11 OBL -0.520000 15.9990 0 15984 CE 4 PET O12 OSL -0.340000 15.9990 0 15985 CE 4 PET C3 CTL2 -0.050000 12.0110 0 15986 CE 4 PET H31 HAL2 0.090000 1.0080 0 15987 CE 4 PET H32 HAL2 0.090000 1.0080 0 15988 CE 4 PET CZ CAP 0.100000 12.0110 0 15989 CE 4 PET C2 CL 0.630000 12.0110 0 15990 CE 4 PET O21 OBL -0.520000 15.9990 0 15991 CE 4 PET O22 OSL -0.340000 15.9990 0 15992 CE 4 PET C4 CTL2 -0.050000 12.0110 0 15993 CE 4 PET H41 HAL2 0.090000 1.0080 0 15994 CE 4 PET H42 HAL2 0.090000 1.0080 0 15995 CE 5 PET CD1 CAP -0.115000 12.0110 0 15996 CE 5 PET HD1 HP 0.115000 1.0080 0 15997 CE 5 PET CE1 CAP -0.115000 12.0110 0 15998 CE 5 PET HE1 HP 0.115000 1.0080 0 15999 CE 5 PET CD2 CAP -0.115000 12.0110 0 16000 CE 5 PET HD2 HP 0.115000 1.0080 0 16001 CE 5 PET CE2 CAP -0.115000 12.0110 0 16002 CE 5 PET HE2 HP 0.115000 1.0080 0 16003 CE 5 PET CG CAP 0.100000 12.0110 0 16004 CE 5 PET C1 CL 0.630000 12.0110 0 16005 CE 5 PET O11 OBL -0.520000 15.9990 0 16006 CE 5 PET O12 OSL -0.340000 15.9990 0 16007 CE 5 PET C3 CTL2 -0.050000 12.0110 0 16008 CE 5 PET H31 HAL2 0.090000 1.0080 0 16009 CE 5 PET H32 HAL2 0.090000 1.0080 0 16010 CE 5 PET CZ CAP 0.100000 12.0110 0 16011 CE 5 PET C2 CL 0.630000 12.0110 0 16012 CE 5 PET O21 OBL -0.520000 15.9990 0 16013 CE 5 PET O22 OSL -0.340000 15.9990 0 16014 CE 5 PET C4 CTL2 -0.050000 12.0110 0 16015 CE 5 PET H41 HAL2 0.090000 1.0080 0 16016 CE 5 PET H42 HAL2 0.090000 1.0080 0 16017 CE 6 PET CD1 CAP -0.115000 12.0110 0 16018 CE 6 PET HD1 HP 0.115000 1.0080 0 16019 CE 6 PET CE1 CAP -0.115000 12.0110 0 16020 CE 6 PET HE1 HP 0.115000 1.0080 0 16021 CE 6 PET CD2 CAP -0.115000 12.0110 0 16022 CE 6 PET HD2 HP 0.115000 1.0080 0 16023 CE 6 PET CE2 CAP -0.115000 12.0110 0 16024 CE 6 PET HE2 HP 0.115000 1.0080 0 16025 CE 6 PET CG CAP 0.100000 12.0110 0 16026 CE 6 PET C1 CL 0.630000 12.0110 0 16027 CE 6 PET O11 OBL -0.520000 15.9990 0 16028 CE 6 PET O12 OSL -0.340000 15.9990 0 16029 CE 6 PET C3 CTL2 -0.050000 12.0110 0 16030 CE 6 PET H31 HAL2 0.090000 1.0080 0 16031 CE 6 PET H32 HAL2 0.090000 1.0080 0 16032 CE 6 PET CZ CAP 0.100000 12.0110 0 16033 CE 6 PET C2 CL 0.630000 12.0110 0 16034 CE 6 PET O21 OBL -0.520000 15.9990 0 16035 CE 6 PET O22 OSL -0.340000 15.9990 0 16036 CE 6 PET C4 CTL2 -0.050000 12.0110 0 16037 CE 6 PET H41 HAL2 0.090000 1.0080 0 16038 CE 6 PET H42 HAL2 0.090000 1.0080 0 16039 CE 7 PET CD1 CAP -0.115000 12.0110 0 16040 CE 7 PET HD1 HP 0.115000 1.0080 0 16041 CE 7 PET CE1 CAP -0.115000 12.0110 0 16042 CE 7 PET HE1 HP 0.115000 1.0080 0 16043 CE 7 PET CD2 CAP -0.115000 12.0110 0 16044 CE 7 PET HD2 HP 0.115000 1.0080 0 16045 CE 7 PET CE2 CAP -0.115000 12.0110 0 16046 CE 7 PET HE2 HP 0.115000 1.0080 0 16047 CE 7 PET CG CAP 0.100000 12.0110 0 16048 CE 7 PET C1 CL 0.630000 12.0110 0 16049 CE 7 PET O11 OBL -0.520000 15.9990 0 16050 CE 7 PET O12 OSL -0.340000 15.9990 0 16051 CE 7 PET C3 CTL2 -0.050000 12.0110 0 16052 CE 7 PET H31 HAL2 0.090000 1.0080 0 16053 CE 7 PET H32 HAL2 0.090000 1.0080 0 16054 CE 7 PET CZ CAP 0.100000 12.0110 0 16055 CE 7 PET C2 CL 0.630000 12.0110 0 16056 CE 7 PET O21 OBL -0.520000 15.9990 0 16057 CE 7 PET O22 OSL -0.340000 15.9990 0 16058 CE 7 PET C4 CTL2 -0.050000 12.0110 0 16059 CE 7 PET H41 HAL2 0.090000 1.0080 0 16060 CE 7 PET H42 HAL2 0.090000 1.0080 0 16061 CE 8 PET CD1 CAP -0.115000 12.0110 0 16062 CE 8 PET HD1 HP 0.115000 1.0080 0 16063 CE 8 PET CE1 CAP -0.115000 12.0110 0 16064 CE 8 PET HE1 HP 0.115000 1.0080 0 16065 CE 8 PET CD2 CAP -0.115000 12.0110 0 16066 CE 8 PET HD2 HP 0.115000 1.0080 0 16067 CE 8 PET CE2 CAP -0.115000 12.0110 0 16068 CE 8 PET HE2 HP 0.115000 1.0080 0 16069 CE 8 PET CG CAP 0.100000 12.0110 0 16070 CE 8 PET C1 CL 0.630000 12.0110 0 16071 CE 8 PET O11 OBL -0.520000 15.9990 0 16072 CE 8 PET O12 OSL -0.340000 15.9990 0 16073 CE 8 PET C3 CTL2 -0.050000 12.0110 0 16074 CE 8 PET H31 HAL2 0.090000 1.0080 0 16075 CE 8 PET H32 HAL2 0.090000 1.0080 0 16076 CE 8 PET CZ CAP 0.100000 12.0110 0 16077 CE 8 PET C2 CL 0.630000 12.0110 0 16078 CE 8 PET O21 OBL -0.520000 15.9990 0 16079 CE 8 PET O22 OSL -0.340000 15.9990 0 16080 CE 8 PET C4 CTL2 -0.050000 12.0110 0 16081 CE 8 PET H41 HAL2 0.090000 1.0080 0 16082 CE 8 PET H42 HAL2 0.090000 1.0080 0 16083 CE 9 PET C1 CD 0.750000 12.0110 0 16084 CE 9 PET O11 OB -0.550000 15.9990 0 16085 CE 9 PET O12 OH1 -0.610000 15.9990 0 16086 CE 9 PET CG CAP -0.030000 12.0110 0 16087 CE 9 PET H12 H 0.440000 1.0080 0 16088 CE 9 PET CD1 CAP -0.115000 12.0110 0 16089 CE 9 PET HD1 HP 0.115000 1.0080 0 16090 CE 9 PET CE1 CAP -0.115000 12.0110 0 16091 CE 9 PET HE1 HP 0.115000 1.0080 0 16092 CE 9 PET CD2 CAP -0.115000 12.0110 0 16093 CE 9 PET HD2 HP 0.115000 1.0080 0 16094 CE 9 PET CE2 CAP -0.115000 12.0110 0 16095 CE 9 PET HE2 HP 0.115000 1.0080 0 16096 CE 9 PET CZ CAP 0.100000 12.0110 0 16097 CE 9 PET C2 CL 0.630000 12.0110 0 16098 CE 9 PET O21 OBL -0.520000 15.9990 0 16099 CE 9 PET O22 OSL -0.340000 15.9990 0 16100 CE 9 PET C4 CTL2 -0.050000 12.0110 0 16101 CE 9 PET H41 HAL2 0.090000 1.0080 0 16102 CE 9 PET H42 HAL2 0.090000 1.0080 0 16103 CF 1 PET C2 CD 0.750000 12.0110 0 16104 CF 1 PET O21 OB -0.550000 15.9990 0 16105 CF 1 PET O22 OH1 -0.610000 15.9990 0 16106 CF 1 PET CZ CAP -0.030000 12.0110 0 16107 CF 1 PET H22 H 0.440000 1.0080 0 16108 CF 1 PET CD1 CAP -0.115000 12.0110 0 16109 CF 1 PET HD1 HP 0.115000 1.0080 0 16110 CF 1 PET CE1 CAP -0.115000 12.0110 0 16111 CF 1 PET HE1 HP 0.115000 1.0080 0 16112 CF 1 PET CD2 CAP -0.115000 12.0110 0 16113 CF 1 PET HD2 HP 0.115000 1.0080 0 16114 CF 1 PET CE2 CAP -0.115000 12.0110 0 16115 CF 1 PET HE2 HP 0.115000 1.0080 0 16116 CF 1 PET CG CAP 0.100000 12.0110 0 16117 CF 1 PET C1 CL 0.630000 12.0110 0 16118 CF 1 PET O11 OBL -0.520000 15.9990 0 16119 CF 1 PET O12 OSL -0.340000 15.9990 0 16120 CF 1 PET C3 CTL2 -0.050000 12.0110 0 16121 CF 1 PET H31 HAL2 0.090000 1.0080 0 16122 CF 1 PET H32 HAL2 0.090000 1.0080 0 16123 CF 2 PET CD1 CAP -0.115000 12.0110 0 16124 CF 2 PET HD1 HP 0.115000 1.0080 0 16125 CF 2 PET CE1 CAP -0.115000 12.0110 0 16126 CF 2 PET HE1 HP 0.115000 1.0080 0 16127 CF 2 PET CD2 CAP -0.115000 12.0110 0 16128 CF 2 PET HD2 HP 0.115000 1.0080 0 16129 CF 2 PET CE2 CAP -0.115000 12.0110 0 16130 CF 2 PET HE2 HP 0.115000 1.0080 0 16131 CF 2 PET CG CAP 0.100000 12.0110 0 16132 CF 2 PET C1 CL 0.630000 12.0110 0 16133 CF 2 PET O11 OBL -0.520000 15.9990 0 16134 CF 2 PET O12 OSL -0.340000 15.9990 0 16135 CF 2 PET C3 CTL2 -0.050000 12.0110 0 16136 CF 2 PET H31 HAL2 0.090000 1.0080 0 16137 CF 2 PET H32 HAL2 0.090000 1.0080 0 16138 CF 2 PET CZ CAP 0.100000 12.0110 0 16139 CF 2 PET C2 CL 0.630000 12.0110 0 16140 CF 2 PET O21 OBL -0.520000 15.9990 0 16141 CF 2 PET O22 OSL -0.340000 15.9990 0 16142 CF 2 PET C4 CTL2 -0.050000 12.0110 0 16143 CF 2 PET H41 HAL2 0.090000 1.0080 0 16144 CF 2 PET H42 HAL2 0.090000 1.0080 0 16145 CF 3 PET CD1 CAP -0.115000 12.0110 0 16146 CF 3 PET HD1 HP 0.115000 1.0080 0 16147 CF 3 PET CE1 CAP -0.115000 12.0110 0 16148 CF 3 PET HE1 HP 0.115000 1.0080 0 16149 CF 3 PET CD2 CAP -0.115000 12.0110 0 16150 CF 3 PET HD2 HP 0.115000 1.0080 0 16151 CF 3 PET CE2 CAP -0.115000 12.0110 0 16152 CF 3 PET HE2 HP 0.115000 1.0080 0 16153 CF 3 PET CG CAP 0.100000 12.0110 0 16154 CF 3 PET C1 CL 0.630000 12.0110 0 16155 CF 3 PET O11 OBL -0.520000 15.9990 0 16156 CF 3 PET O12 OSL -0.340000 15.9990 0 16157 CF 3 PET C3 CTL2 -0.050000 12.0110 0 16158 CF 3 PET H31 HAL2 0.090000 1.0080 0 16159 CF 3 PET H32 HAL2 0.090000 1.0080 0 16160 CF 3 PET CZ CAP 0.100000 12.0110 0 16161 CF 3 PET C2 CL 0.630000 12.0110 0 16162 CF 3 PET O21 OBL -0.520000 15.9990 0 16163 CF 3 PET O22 OSL -0.340000 15.9990 0 16164 CF 3 PET C4 CTL2 -0.050000 12.0110 0 16165 CF 3 PET H41 HAL2 0.090000 1.0080 0 16166 CF 3 PET H42 HAL2 0.090000 1.0080 0 16167 CF 4 PET CD1 CAP -0.115000 12.0110 0 16168 CF 4 PET HD1 HP 0.115000 1.0080 0 16169 CF 4 PET CE1 CAP -0.115000 12.0110 0 16170 CF 4 PET HE1 HP 0.115000 1.0080 0 16171 CF 4 PET CD2 CAP -0.115000 12.0110 0 16172 CF 4 PET HD2 HP 0.115000 1.0080 0 16173 CF 4 PET CE2 CAP -0.115000 12.0110 0 16174 CF 4 PET HE2 HP 0.115000 1.0080 0 16175 CF 4 PET CG CAP 0.100000 12.0110 0 16176 CF 4 PET C1 CL 0.630000 12.0110 0 16177 CF 4 PET O11 OBL -0.520000 15.9990 0 16178 CF 4 PET O12 OSL -0.340000 15.9990 0 16179 CF 4 PET C3 CTL2 -0.050000 12.0110 0 16180 CF 4 PET H31 HAL2 0.090000 1.0080 0 16181 CF 4 PET H32 HAL2 0.090000 1.0080 0 16182 CF 4 PET CZ CAP 0.100000 12.0110 0 16183 CF 4 PET C2 CL 0.630000 12.0110 0 16184 CF 4 PET O21 OBL -0.520000 15.9990 0 16185 CF 4 PET O22 OSL -0.340000 15.9990 0 16186 CF 4 PET C4 CTL2 -0.050000 12.0110 0 16187 CF 4 PET H41 HAL2 0.090000 1.0080 0 16188 CF 4 PET H42 HAL2 0.090000 1.0080 0 16189 CF 5 PET CD1 CAP -0.115000 12.0110 0 16190 CF 5 PET HD1 HP 0.115000 1.0080 0 16191 CF 5 PET CE1 CAP -0.115000 12.0110 0 16192 CF 5 PET HE1 HP 0.115000 1.0080 0 16193 CF 5 PET CD2 CAP -0.115000 12.0110 0 16194 CF 5 PET HD2 HP 0.115000 1.0080 0 16195 CF 5 PET CE2 CAP -0.115000 12.0110 0 16196 CF 5 PET HE2 HP 0.115000 1.0080 0 16197 CF 5 PET CG CAP 0.100000 12.0110 0 16198 CF 5 PET C1 CL 0.630000 12.0110 0 16199 CF 5 PET O11 OBL -0.520000 15.9990 0 16200 CF 5 PET O12 OSL -0.340000 15.9990 0 16201 CF 5 PET C3 CTL2 -0.050000 12.0110 0 16202 CF 5 PET H31 HAL2 0.090000 1.0080 0 16203 CF 5 PET H32 HAL2 0.090000 1.0080 0 16204 CF 5 PET CZ CAP 0.100000 12.0110 0 16205 CF 5 PET C2 CL 0.630000 12.0110 0 16206 CF 5 PET O21 OBL -0.520000 15.9990 0 16207 CF 5 PET O22 OSL -0.340000 15.9990 0 16208 CF 5 PET C4 CTL2 -0.050000 12.0110 0 16209 CF 5 PET H41 HAL2 0.090000 1.0080 0 16210 CF 5 PET H42 HAL2 0.090000 1.0080 0 16211 CF 6 PET CD1 CAP -0.115000 12.0110 0 16212 CF 6 PET HD1 HP 0.115000 1.0080 0 16213 CF 6 PET CE1 CAP -0.115000 12.0110 0 16214 CF 6 PET HE1 HP 0.115000 1.0080 0 16215 CF 6 PET CD2 CAP -0.115000 12.0110 0 16216 CF 6 PET HD2 HP 0.115000 1.0080 0 16217 CF 6 PET CE2 CAP -0.115000 12.0110 0 16218 CF 6 PET HE2 HP 0.115000 1.0080 0 16219 CF 6 PET CG CAP 0.100000 12.0110 0 16220 CF 6 PET C1 CL 0.630000 12.0110 0 16221 CF 6 PET O11 OBL -0.520000 15.9990 0 16222 CF 6 PET O12 OSL -0.340000 15.9990 0 16223 CF 6 PET C3 CTL2 -0.050000 12.0110 0 16224 CF 6 PET H31 HAL2 0.090000 1.0080 0 16225 CF 6 PET H32 HAL2 0.090000 1.0080 0 16226 CF 6 PET CZ CAP 0.100000 12.0110 0 16227 CF 6 PET C2 CL 0.630000 12.0110 0 16228 CF 6 PET O21 OBL -0.520000 15.9990 0 16229 CF 6 PET O22 OSL -0.340000 15.9990 0 16230 CF 6 PET C4 CTL2 -0.050000 12.0110 0 16231 CF 6 PET H41 HAL2 0.090000 1.0080 0 16232 CF 6 PET H42 HAL2 0.090000 1.0080 0 16233 CF 7 PET CD1 CAP -0.115000 12.0110 0 16234 CF 7 PET HD1 HP 0.115000 1.0080 0 16235 CF 7 PET CE1 CAP -0.115000 12.0110 0 16236 CF 7 PET HE1 HP 0.115000 1.0080 0 16237 CF 7 PET CD2 CAP -0.115000 12.0110 0 16238 CF 7 PET HD2 HP 0.115000 1.0080 0 16239 CF 7 PET CE2 CAP -0.115000 12.0110 0 16240 CF 7 PET HE2 HP 0.115000 1.0080 0 16241 CF 7 PET CG CAP 0.100000 12.0110 0 16242 CF 7 PET C1 CL 0.630000 12.0110 0 16243 CF 7 PET O11 OBL -0.520000 15.9990 0 16244 CF 7 PET O12 OSL -0.340000 15.9990 0 16245 CF 7 PET C3 CTL2 -0.050000 12.0110 0 16246 CF 7 PET H31 HAL2 0.090000 1.0080 0 16247 CF 7 PET H32 HAL2 0.090000 1.0080 0 16248 CF 7 PET CZ CAP 0.100000 12.0110 0 16249 CF 7 PET C2 CL 0.630000 12.0110 0 16250 CF 7 PET O21 OBL -0.520000 15.9990 0 16251 CF 7 PET O22 OSL -0.340000 15.9990 0 16252 CF 7 PET C4 CTL2 -0.050000 12.0110 0 16253 CF 7 PET H41 HAL2 0.090000 1.0080 0 16254 CF 7 PET H42 HAL2 0.090000 1.0080 0 16255 CF 8 PET CD1 CAP -0.115000 12.0110 0 16256 CF 8 PET HD1 HP 0.115000 1.0080 0 16257 CF 8 PET CE1 CAP -0.115000 12.0110 0 16258 CF 8 PET HE1 HP 0.115000 1.0080 0 16259 CF 8 PET CD2 CAP -0.115000 12.0110 0 16260 CF 8 PET HD2 HP 0.115000 1.0080 0 16261 CF 8 PET CE2 CAP -0.115000 12.0110 0 16262 CF 8 PET HE2 HP 0.115000 1.0080 0 16263 CF 8 PET CG CAP 0.100000 12.0110 0 16264 CF 8 PET C1 CL 0.630000 12.0110 0 16265 CF 8 PET O11 OBL -0.520000 15.9990 0 16266 CF 8 PET O12 OSL -0.340000 15.9990 0 16267 CF 8 PET C3 CTL2 -0.050000 12.0110 0 16268 CF 8 PET H31 HAL2 0.090000 1.0080 0 16269 CF 8 PET H32 HAL2 0.090000 1.0080 0 16270 CF 8 PET CZ CAP 0.100000 12.0110 0 16271 CF 8 PET C2 CL 0.630000 12.0110 0 16272 CF 8 PET O21 OBL -0.520000 15.9990 0 16273 CF 8 PET O22 OSL -0.340000 15.9990 0 16274 CF 8 PET C4 CTL2 -0.050000 12.0110 0 16275 CF 8 PET H41 HAL2 0.090000 1.0080 0 16276 CF 8 PET H42 HAL2 0.090000 1.0080 0 16277 CF 9 PET C1 CD 0.750000 12.0110 0 16278 CF 9 PET O11 OB -0.550000 15.9990 0 16279 CF 9 PET O12 OH1 -0.610000 15.9990 0 16280 CF 9 PET CG CAP -0.030000 12.0110 0 16281 CF 9 PET H12 H 0.440000 1.0080 0 16282 CF 9 PET CD1 CAP -0.115000 12.0110 0 16283 CF 9 PET HD1 HP 0.115000 1.0080 0 16284 CF 9 PET CE1 CAP -0.115000 12.0110 0 16285 CF 9 PET HE1 HP 0.115000 1.0080 0 16286 CF 9 PET CD2 CAP -0.115000 12.0110 0 16287 CF 9 PET HD2 HP 0.115000 1.0080 0 16288 CF 9 PET CE2 CAP -0.115000 12.0110 0 16289 CF 9 PET HE2 HP 0.115000 1.0080 0 16290 CF 9 PET CZ CAP 0.100000 12.0110 0 16291 CF 9 PET C2 CL 0.630000 12.0110 0 16292 CF 9 PET O21 OBL -0.520000 15.9990 0 16293 CF 9 PET O22 OSL -0.340000 15.9990 0 16294 CF 9 PET C4 CTL2 -0.050000 12.0110 0 16295 CF 9 PET H41 HAL2 0.090000 1.0080 0 16296 CF 9 PET H42 HAL2 0.090000 1.0080 0 16297 CG 1 PET C2 CD 0.750000 12.0110 0 16298 CG 1 PET O21 OB -0.550000 15.9990 0 16299 CG 1 PET O22 OH1 -0.610000 15.9990 0 16300 CG 1 PET CZ CAP -0.030000 12.0110 0 16301 CG 1 PET H22 H 0.440000 1.0080 0 16302 CG 1 PET CD1 CAP -0.115000 12.0110 0 16303 CG 1 PET HD1 HP 0.115000 1.0080 0 16304 CG 1 PET CE1 CAP -0.115000 12.0110 0 16305 CG 1 PET HE1 HP 0.115000 1.0080 0 16306 CG 1 PET CD2 CAP -0.115000 12.0110 0 16307 CG 1 PET HD2 HP 0.115000 1.0080 0 16308 CG 1 PET CE2 CAP -0.115000 12.0110 0 16309 CG 1 PET HE2 HP 0.115000 1.0080 0 16310 CG 1 PET CG CAP 0.100000 12.0110 0 16311 CG 1 PET C1 CL 0.630000 12.0110 0 16312 CG 1 PET O11 OBL -0.520000 15.9990 0 16313 CG 1 PET O12 OSL -0.340000 15.9990 0 16314 CG 1 PET C3 CTL2 -0.050000 12.0110 0 16315 CG 1 PET H31 HAL2 0.090000 1.0080 0 16316 CG 1 PET H32 HAL2 0.090000 1.0080 0 16317 CG 2 PET CD1 CAP -0.115000 12.0110 0 16318 CG 2 PET HD1 HP 0.115000 1.0080 0 16319 CG 2 PET CE1 CAP -0.115000 12.0110 0 16320 CG 2 PET HE1 HP 0.115000 1.0080 0 16321 CG 2 PET CD2 CAP -0.115000 12.0110 0 16322 CG 2 PET HD2 HP 0.115000 1.0080 0 16323 CG 2 PET CE2 CAP -0.115000 12.0110 0 16324 CG 2 PET HE2 HP 0.115000 1.0080 0 16325 CG 2 PET CG CAP 0.100000 12.0110 0 16326 CG 2 PET C1 CL 0.630000 12.0110 0 16327 CG 2 PET O11 OBL -0.520000 15.9990 0 16328 CG 2 PET O12 OSL -0.340000 15.9990 0 16329 CG 2 PET C3 CTL2 -0.050000 12.0110 0 16330 CG 2 PET H31 HAL2 0.090000 1.0080 0 16331 CG 2 PET H32 HAL2 0.090000 1.0080 0 16332 CG 2 PET CZ CAP 0.100000 12.0110 0 16333 CG 2 PET C2 CL 0.630000 12.0110 0 16334 CG 2 PET O21 OBL -0.520000 15.9990 0 16335 CG 2 PET O22 OSL -0.340000 15.9990 0 16336 CG 2 PET C4 CTL2 -0.050000 12.0110 0 16337 CG 2 PET H41 HAL2 0.090000 1.0080 0 16338 CG 2 PET H42 HAL2 0.090000 1.0080 0 16339 CG 3 PET CD1 CAP -0.115000 12.0110 0 16340 CG 3 PET HD1 HP 0.115000 1.0080 0 16341 CG 3 PET CE1 CAP -0.115000 12.0110 0 16342 CG 3 PET HE1 HP 0.115000 1.0080 0 16343 CG 3 PET CD2 CAP -0.115000 12.0110 0 16344 CG 3 PET HD2 HP 0.115000 1.0080 0 16345 CG 3 PET CE2 CAP -0.115000 12.0110 0 16346 CG 3 PET HE2 HP 0.115000 1.0080 0 16347 CG 3 PET CG CAP 0.100000 12.0110 0 16348 CG 3 PET C1 CL 0.630000 12.0110 0 16349 CG 3 PET O11 OBL -0.520000 15.9990 0 16350 CG 3 PET O12 OSL -0.340000 15.9990 0 16351 CG 3 PET C3 CTL2 -0.050000 12.0110 0 16352 CG 3 PET H31 HAL2 0.090000 1.0080 0 16353 CG 3 PET H32 HAL2 0.090000 1.0080 0 16354 CG 3 PET CZ CAP 0.100000 12.0110 0 16355 CG 3 PET C2 CL 0.630000 12.0110 0 16356 CG 3 PET O21 OBL -0.520000 15.9990 0 16357 CG 3 PET O22 OSL -0.340000 15.9990 0 16358 CG 3 PET C4 CTL2 -0.050000 12.0110 0 16359 CG 3 PET H41 HAL2 0.090000 1.0080 0 16360 CG 3 PET H42 HAL2 0.090000 1.0080 0 16361 CG 4 PET CD1 CAP -0.115000 12.0110 0 16362 CG 4 PET HD1 HP 0.115000 1.0080 0 16363 CG 4 PET CE1 CAP -0.115000 12.0110 0 16364 CG 4 PET HE1 HP 0.115000 1.0080 0 16365 CG 4 PET CD2 CAP -0.115000 12.0110 0 16366 CG 4 PET HD2 HP 0.115000 1.0080 0 16367 CG 4 PET CE2 CAP -0.115000 12.0110 0 16368 CG 4 PET HE2 HP 0.115000 1.0080 0 16369 CG 4 PET CG CAP 0.100000 12.0110 0 16370 CG 4 PET C1 CL 0.630000 12.0110 0 16371 CG 4 PET O11 OBL -0.520000 15.9990 0 16372 CG 4 PET O12 OSL -0.340000 15.9990 0 16373 CG 4 PET C3 CTL2 -0.050000 12.0110 0 16374 CG 4 PET H31 HAL2 0.090000 1.0080 0 16375 CG 4 PET H32 HAL2 0.090000 1.0080 0 16376 CG 4 PET CZ CAP 0.100000 12.0110 0 16377 CG 4 PET C2 CL 0.630000 12.0110 0 16378 CG 4 PET O21 OBL -0.520000 15.9990 0 16379 CG 4 PET O22 OSL -0.340000 15.9990 0 16380 CG 4 PET C4 CTL2 -0.050000 12.0110 0 16381 CG 4 PET H41 HAL2 0.090000 1.0080 0 16382 CG 4 PET H42 HAL2 0.090000 1.0080 0 16383 CG 5 PET CD1 CAP -0.115000 12.0110 0 16384 CG 5 PET HD1 HP 0.115000 1.0080 0 16385 CG 5 PET CE1 CAP -0.115000 12.0110 0 16386 CG 5 PET HE1 HP 0.115000 1.0080 0 16387 CG 5 PET CD2 CAP -0.115000 12.0110 0 16388 CG 5 PET HD2 HP 0.115000 1.0080 0 16389 CG 5 PET CE2 CAP -0.115000 12.0110 0 16390 CG 5 PET HE2 HP 0.115000 1.0080 0 16391 CG 5 PET CG CAP 0.100000 12.0110 0 16392 CG 5 PET C1 CL 0.630000 12.0110 0 16393 CG 5 PET O11 OBL -0.520000 15.9990 0 16394 CG 5 PET O12 OSL -0.340000 15.9990 0 16395 CG 5 PET C3 CTL2 -0.050000 12.0110 0 16396 CG 5 PET H31 HAL2 0.090000 1.0080 0 16397 CG 5 PET H32 HAL2 0.090000 1.0080 0 16398 CG 5 PET CZ CAP 0.100000 12.0110 0 16399 CG 5 PET C2 CL 0.630000 12.0110 0 16400 CG 5 PET O21 OBL -0.520000 15.9990 0 16401 CG 5 PET O22 OSL -0.340000 15.9990 0 16402 CG 5 PET C4 CTL2 -0.050000 12.0110 0 16403 CG 5 PET H41 HAL2 0.090000 1.0080 0 16404 CG 5 PET H42 HAL2 0.090000 1.0080 0 16405 CG 6 PET CD1 CAP -0.115000 12.0110 0 16406 CG 6 PET HD1 HP 0.115000 1.0080 0 16407 CG 6 PET CE1 CAP -0.115000 12.0110 0 16408 CG 6 PET HE1 HP 0.115000 1.0080 0 16409 CG 6 PET CD2 CAP -0.115000 12.0110 0 16410 CG 6 PET HD2 HP 0.115000 1.0080 0 16411 CG 6 PET CE2 CAP -0.115000 12.0110 0 16412 CG 6 PET HE2 HP 0.115000 1.0080 0 16413 CG 6 PET CG CAP 0.100000 12.0110 0 16414 CG 6 PET C1 CL 0.630000 12.0110 0 16415 CG 6 PET O11 OBL -0.520000 15.9990 0 16416 CG 6 PET O12 OSL -0.340000 15.9990 0 16417 CG 6 PET C3 CTL2 -0.050000 12.0110 0 16418 CG 6 PET H31 HAL2 0.090000 1.0080 0 16419 CG 6 PET H32 HAL2 0.090000 1.0080 0 16420 CG 6 PET CZ CAP 0.100000 12.0110 0 16421 CG 6 PET C2 CL 0.630000 12.0110 0 16422 CG 6 PET O21 OBL -0.520000 15.9990 0 16423 CG 6 PET O22 OSL -0.340000 15.9990 0 16424 CG 6 PET C4 CTL2 -0.050000 12.0110 0 16425 CG 6 PET H41 HAL2 0.090000 1.0080 0 16426 CG 6 PET H42 HAL2 0.090000 1.0080 0 16427 CG 7 PET CD1 CAP -0.115000 12.0110 0 16428 CG 7 PET HD1 HP 0.115000 1.0080 0 16429 CG 7 PET CE1 CAP -0.115000 12.0110 0 16430 CG 7 PET HE1 HP 0.115000 1.0080 0 16431 CG 7 PET CD2 CAP -0.115000 12.0110 0 16432 CG 7 PET HD2 HP 0.115000 1.0080 0 16433 CG 7 PET CE2 CAP -0.115000 12.0110 0 16434 CG 7 PET HE2 HP 0.115000 1.0080 0 16435 CG 7 PET CG CAP 0.100000 12.0110 0 16436 CG 7 PET C1 CL 0.630000 12.0110 0 16437 CG 7 PET O11 OBL -0.520000 15.9990 0 16438 CG 7 PET O12 OSL -0.340000 15.9990 0 16439 CG 7 PET C3 CTL2 -0.050000 12.0110 0 16440 CG 7 PET H31 HAL2 0.090000 1.0080 0 16441 CG 7 PET H32 HAL2 0.090000 1.0080 0 16442 CG 7 PET CZ CAP 0.100000 12.0110 0 16443 CG 7 PET C2 CL 0.630000 12.0110 0 16444 CG 7 PET O21 OBL -0.520000 15.9990 0 16445 CG 7 PET O22 OSL -0.340000 15.9990 0 16446 CG 7 PET C4 CTL2 -0.050000 12.0110 0 16447 CG 7 PET H41 HAL2 0.090000 1.0080 0 16448 CG 7 PET H42 HAL2 0.090000 1.0080 0 16449 CG 8 PET CD1 CAP -0.115000 12.0110 0 16450 CG 8 PET HD1 HP 0.115000 1.0080 0 16451 CG 8 PET CE1 CAP -0.115000 12.0110 0 16452 CG 8 PET HE1 HP 0.115000 1.0080 0 16453 CG 8 PET CD2 CAP -0.115000 12.0110 0 16454 CG 8 PET HD2 HP 0.115000 1.0080 0 16455 CG 8 PET CE2 CAP -0.115000 12.0110 0 16456 CG 8 PET HE2 HP 0.115000 1.0080 0 16457 CG 8 PET CG CAP 0.100000 12.0110 0 16458 CG 8 PET C1 CL 0.630000 12.0110 0 16459 CG 8 PET O11 OBL -0.520000 15.9990 0 16460 CG 8 PET O12 OSL -0.340000 15.9990 0 16461 CG 8 PET C3 CTL2 -0.050000 12.0110 0 16462 CG 8 PET H31 HAL2 0.090000 1.0080 0 16463 CG 8 PET H32 HAL2 0.090000 1.0080 0 16464 CG 8 PET CZ CAP 0.100000 12.0110 0 16465 CG 8 PET C2 CL 0.630000 12.0110 0 16466 CG 8 PET O21 OBL -0.520000 15.9990 0 16467 CG 8 PET O22 OSL -0.340000 15.9990 0 16468 CG 8 PET C4 CTL2 -0.050000 12.0110 0 16469 CG 8 PET H41 HAL2 0.090000 1.0080 0 16470 CG 8 PET H42 HAL2 0.090000 1.0080 0 16471 CG 9 PET C1 CD 0.750000 12.0110 0 16472 CG 9 PET O11 OB -0.550000 15.9990 0 16473 CG 9 PET O12 OH1 -0.610000 15.9990 0 16474 CG 9 PET CG CAP -0.030000 12.0110 0 16475 CG 9 PET H12 H 0.440000 1.0080 0 16476 CG 9 PET CD1 CAP -0.115000 12.0110 0 16477 CG 9 PET HD1 HP 0.115000 1.0080 0 16478 CG 9 PET CE1 CAP -0.115000 12.0110 0 16479 CG 9 PET HE1 HP 0.115000 1.0080 0 16480 CG 9 PET CD2 CAP -0.115000 12.0110 0 16481 CG 9 PET HD2 HP 0.115000 1.0080 0 16482 CG 9 PET CE2 CAP -0.115000 12.0110 0 16483 CG 9 PET HE2 HP 0.115000 1.0080 0 16484 CG 9 PET CZ CAP 0.100000 12.0110 0 16485 CG 9 PET C2 CL 0.630000 12.0110 0 16486 CG 9 PET O21 OBL -0.520000 15.9990 0 16487 CG 9 PET O22 OSL -0.340000 15.9990 0 16488 CG 9 PET C4 CTL2 -0.050000 12.0110 0 16489 CG 9 PET H41 HAL2 0.090000 1.0080 0 16490 CG 9 PET H42 HAL2 0.090000 1.0080 0 16491 CH 1 PET C2 CD 0.750000 12.0110 0 16492 CH 1 PET O21 OB -0.550000 15.9990 0 16493 CH 1 PET O22 OH1 -0.610000 15.9990 0 16494 CH 1 PET CZ CAP -0.030000 12.0110 0 16495 CH 1 PET H22 H 0.440000 1.0080 0 16496 CH 1 PET CD1 CAP -0.115000 12.0110 0 16497 CH 1 PET HD1 HP 0.115000 1.0080 0 16498 CH 1 PET CE1 CAP -0.115000 12.0110 0 16499 CH 1 PET HE1 HP 0.115000 1.0080 0 16500 CH 1 PET CD2 CAP -0.115000 12.0110 0 16501 CH 1 PET HD2 HP 0.115000 1.0080 0 16502 CH 1 PET CE2 CAP -0.115000 12.0110 0 16503 CH 1 PET HE2 HP 0.115000 1.0080 0 16504 CH 1 PET CG CAP 0.100000 12.0110 0 16505 CH 1 PET C1 CL 0.630000 12.0110 0 16506 CH 1 PET O11 OBL -0.520000 15.9990 0 16507 CH 1 PET O12 OSL -0.340000 15.9990 0 16508 CH 1 PET C3 CTL2 -0.050000 12.0110 0 16509 CH 1 PET H31 HAL2 0.090000 1.0080 0 16510 CH 1 PET H32 HAL2 0.090000 1.0080 0 16511 CH 2 PET CD1 CAP -0.115000 12.0110 0 16512 CH 2 PET HD1 HP 0.115000 1.0080 0 16513 CH 2 PET CE1 CAP -0.115000 12.0110 0 16514 CH 2 PET HE1 HP 0.115000 1.0080 0 16515 CH 2 PET CD2 CAP -0.115000 12.0110 0 16516 CH 2 PET HD2 HP 0.115000 1.0080 0 16517 CH 2 PET CE2 CAP -0.115000 12.0110 0 16518 CH 2 PET HE2 HP 0.115000 1.0080 0 16519 CH 2 PET CG CAP 0.100000 12.0110 0 16520 CH 2 PET C1 CL 0.630000 12.0110 0 16521 CH 2 PET O11 OBL -0.520000 15.9990 0 16522 CH 2 PET O12 OSL -0.340000 15.9990 0 16523 CH 2 PET C3 CTL2 -0.050000 12.0110 0 16524 CH 2 PET H31 HAL2 0.090000 1.0080 0 16525 CH 2 PET H32 HAL2 0.090000 1.0080 0 16526 CH 2 PET CZ CAP 0.100000 12.0110 0 16527 CH 2 PET C2 CL 0.630000 12.0110 0 16528 CH 2 PET O21 OBL -0.520000 15.9990 0 16529 CH 2 PET O22 OSL -0.340000 15.9990 0 16530 CH 2 PET C4 CTL2 -0.050000 12.0110 0 16531 CH 2 PET H41 HAL2 0.090000 1.0080 0 16532 CH 2 PET H42 HAL2 0.090000 1.0080 0 16533 CH 3 PET CD1 CAP -0.115000 12.0110 0 16534 CH 3 PET HD1 HP 0.115000 1.0080 0 16535 CH 3 PET CE1 CAP -0.115000 12.0110 0 16536 CH 3 PET HE1 HP 0.115000 1.0080 0 16537 CH 3 PET CD2 CAP -0.115000 12.0110 0 16538 CH 3 PET HD2 HP 0.115000 1.0080 0 16539 CH 3 PET CE2 CAP -0.115000 12.0110 0 16540 CH 3 PET HE2 HP 0.115000 1.0080 0 16541 CH 3 PET CG CAP 0.100000 12.0110 0 16542 CH 3 PET C1 CL 0.630000 12.0110 0 16543 CH 3 PET O11 OBL -0.520000 15.9990 0 16544 CH 3 PET O12 OSL -0.340000 15.9990 0 16545 CH 3 PET C3 CTL2 -0.050000 12.0110 0 16546 CH 3 PET H31 HAL2 0.090000 1.0080 0 16547 CH 3 PET H32 HAL2 0.090000 1.0080 0 16548 CH 3 PET CZ CAP 0.100000 12.0110 0 16549 CH 3 PET C2 CL 0.630000 12.0110 0 16550 CH 3 PET O21 OBL -0.520000 15.9990 0 16551 CH 3 PET O22 OSL -0.340000 15.9990 0 16552 CH 3 PET C4 CTL2 -0.050000 12.0110 0 16553 CH 3 PET H41 HAL2 0.090000 1.0080 0 16554 CH 3 PET H42 HAL2 0.090000 1.0080 0 16555 CH 4 PET CD1 CAP -0.115000 12.0110 0 16556 CH 4 PET HD1 HP 0.115000 1.0080 0 16557 CH 4 PET CE1 CAP -0.115000 12.0110 0 16558 CH 4 PET HE1 HP 0.115000 1.0080 0 16559 CH 4 PET CD2 CAP -0.115000 12.0110 0 16560 CH 4 PET HD2 HP 0.115000 1.0080 0 16561 CH 4 PET CE2 CAP -0.115000 12.0110 0 16562 CH 4 PET HE2 HP 0.115000 1.0080 0 16563 CH 4 PET CG CAP 0.100000 12.0110 0 16564 CH 4 PET C1 CL 0.630000 12.0110 0 16565 CH 4 PET O11 OBL -0.520000 15.9990 0 16566 CH 4 PET O12 OSL -0.340000 15.9990 0 16567 CH 4 PET C3 CTL2 -0.050000 12.0110 0 16568 CH 4 PET H31 HAL2 0.090000 1.0080 0 16569 CH 4 PET H32 HAL2 0.090000 1.0080 0 16570 CH 4 PET CZ CAP 0.100000 12.0110 0 16571 CH 4 PET C2 CL 0.630000 12.0110 0 16572 CH 4 PET O21 OBL -0.520000 15.9990 0 16573 CH 4 PET O22 OSL -0.340000 15.9990 0 16574 CH 4 PET C4 CTL2 -0.050000 12.0110 0 16575 CH 4 PET H41 HAL2 0.090000 1.0080 0 16576 CH 4 PET H42 HAL2 0.090000 1.0080 0 16577 CH 5 PET CD1 CAP -0.115000 12.0110 0 16578 CH 5 PET HD1 HP 0.115000 1.0080 0 16579 CH 5 PET CE1 CAP -0.115000 12.0110 0 16580 CH 5 PET HE1 HP 0.115000 1.0080 0 16581 CH 5 PET CD2 CAP -0.115000 12.0110 0 16582 CH 5 PET HD2 HP 0.115000 1.0080 0 16583 CH 5 PET CE2 CAP -0.115000 12.0110 0 16584 CH 5 PET HE2 HP 0.115000 1.0080 0 16585 CH 5 PET CG CAP 0.100000 12.0110 0 16586 CH 5 PET C1 CL 0.630000 12.0110 0 16587 CH 5 PET O11 OBL -0.520000 15.9990 0 16588 CH 5 PET O12 OSL -0.340000 15.9990 0 16589 CH 5 PET C3 CTL2 -0.050000 12.0110 0 16590 CH 5 PET H31 HAL2 0.090000 1.0080 0 16591 CH 5 PET H32 HAL2 0.090000 1.0080 0 16592 CH 5 PET CZ CAP 0.100000 12.0110 0 16593 CH 5 PET C2 CL 0.630000 12.0110 0 16594 CH 5 PET O21 OBL -0.520000 15.9990 0 16595 CH 5 PET O22 OSL -0.340000 15.9990 0 16596 CH 5 PET C4 CTL2 -0.050000 12.0110 0 16597 CH 5 PET H41 HAL2 0.090000 1.0080 0 16598 CH 5 PET H42 HAL2 0.090000 1.0080 0 16599 CH 6 PET CD1 CAP -0.115000 12.0110 0 16600 CH 6 PET HD1 HP 0.115000 1.0080 0 16601 CH 6 PET CE1 CAP -0.115000 12.0110 0 16602 CH 6 PET HE1 HP 0.115000 1.0080 0 16603 CH 6 PET CD2 CAP -0.115000 12.0110 0 16604 CH 6 PET HD2 HP 0.115000 1.0080 0 16605 CH 6 PET CE2 CAP -0.115000 12.0110 0 16606 CH 6 PET HE2 HP 0.115000 1.0080 0 16607 CH 6 PET CG CAP 0.100000 12.0110 0 16608 CH 6 PET C1 CL 0.630000 12.0110 0 16609 CH 6 PET O11 OBL -0.520000 15.9990 0 16610 CH 6 PET O12 OSL -0.340000 15.9990 0 16611 CH 6 PET C3 CTL2 -0.050000 12.0110 0 16612 CH 6 PET H31 HAL2 0.090000 1.0080 0 16613 CH 6 PET H32 HAL2 0.090000 1.0080 0 16614 CH 6 PET CZ CAP 0.100000 12.0110 0 16615 CH 6 PET C2 CL 0.630000 12.0110 0 16616 CH 6 PET O21 OBL -0.520000 15.9990 0 16617 CH 6 PET O22 OSL -0.340000 15.9990 0 16618 CH 6 PET C4 CTL2 -0.050000 12.0110 0 16619 CH 6 PET H41 HAL2 0.090000 1.0080 0 16620 CH 6 PET H42 HAL2 0.090000 1.0080 0 16621 CH 7 PET CD1 CAP -0.115000 12.0110 0 16622 CH 7 PET HD1 HP 0.115000 1.0080 0 16623 CH 7 PET CE1 CAP -0.115000 12.0110 0 16624 CH 7 PET HE1 HP 0.115000 1.0080 0 16625 CH 7 PET CD2 CAP -0.115000 12.0110 0 16626 CH 7 PET HD2 HP 0.115000 1.0080 0 16627 CH 7 PET CE2 CAP -0.115000 12.0110 0 16628 CH 7 PET HE2 HP 0.115000 1.0080 0 16629 CH 7 PET CG CAP 0.100000 12.0110 0 16630 CH 7 PET C1 CL 0.630000 12.0110 0 16631 CH 7 PET O11 OBL -0.520000 15.9990 0 16632 CH 7 PET O12 OSL -0.340000 15.9990 0 16633 CH 7 PET C3 CTL2 -0.050000 12.0110 0 16634 CH 7 PET H31 HAL2 0.090000 1.0080 0 16635 CH 7 PET H32 HAL2 0.090000 1.0080 0 16636 CH 7 PET CZ CAP 0.100000 12.0110 0 16637 CH 7 PET C2 CL 0.630000 12.0110 0 16638 CH 7 PET O21 OBL -0.520000 15.9990 0 16639 CH 7 PET O22 OSL -0.340000 15.9990 0 16640 CH 7 PET C4 CTL2 -0.050000 12.0110 0 16641 CH 7 PET H41 HAL2 0.090000 1.0080 0 16642 CH 7 PET H42 HAL2 0.090000 1.0080 0 16643 CH 8 PET CD1 CAP -0.115000 12.0110 0 16644 CH 8 PET HD1 HP 0.115000 1.0080 0 16645 CH 8 PET CE1 CAP -0.115000 12.0110 0 16646 CH 8 PET HE1 HP 0.115000 1.0080 0 16647 CH 8 PET CD2 CAP -0.115000 12.0110 0 16648 CH 8 PET HD2 HP 0.115000 1.0080 0 16649 CH 8 PET CE2 CAP -0.115000 12.0110 0 16650 CH 8 PET HE2 HP 0.115000 1.0080 0 16651 CH 8 PET CG CAP 0.100000 12.0110 0 16652 CH 8 PET C1 CL 0.630000 12.0110 0 16653 CH 8 PET O11 OBL -0.520000 15.9990 0 16654 CH 8 PET O12 OSL -0.340000 15.9990 0 16655 CH 8 PET C3 CTL2 -0.050000 12.0110 0 16656 CH 8 PET H31 HAL2 0.090000 1.0080 0 16657 CH 8 PET H32 HAL2 0.090000 1.0080 0 16658 CH 8 PET CZ CAP 0.100000 12.0110 0 16659 CH 8 PET C2 CL 0.630000 12.0110 0 16660 CH 8 PET O21 OBL -0.520000 15.9990 0 16661 CH 8 PET O22 OSL -0.340000 15.9990 0 16662 CH 8 PET C4 CTL2 -0.050000 12.0110 0 16663 CH 8 PET H41 HAL2 0.090000 1.0080 0 16664 CH 8 PET H42 HAL2 0.090000 1.0080 0 16665 CH 9 PET C1 CD 0.750000 12.0110 0 16666 CH 9 PET O11 OB -0.550000 15.9990 0 16667 CH 9 PET O12 OH1 -0.610000 15.9990 0 16668 CH 9 PET CG CAP -0.030000 12.0110 0 16669 CH 9 PET H12 H 0.440000 1.0080 0 16670 CH 9 PET CD1 CAP -0.115000 12.0110 0 16671 CH 9 PET HD1 HP 0.115000 1.0080 0 16672 CH 9 PET CE1 CAP -0.115000 12.0110 0 16673 CH 9 PET HE1 HP 0.115000 1.0080 0 16674 CH 9 PET CD2 CAP -0.115000 12.0110 0 16675 CH 9 PET HD2 HP 0.115000 1.0080 0 16676 CH 9 PET CE2 CAP -0.115000 12.0110 0 16677 CH 9 PET HE2 HP 0.115000 1.0080 0 16678 CH 9 PET CZ CAP 0.100000 12.0110 0 16679 CH 9 PET C2 CL 0.630000 12.0110 0 16680 CH 9 PET O21 OBL -0.520000 15.9990 0 16681 CH 9 PET O22 OSL -0.340000 15.9990 0 16682 CH 9 PET C4 CTL2 -0.050000 12.0110 0 16683 CH 9 PET H41 HAL2 0.090000 1.0080 0 16684 CH 9 PET H42 HAL2 0.090000 1.0080 0 16685 CI 1 PET C2 CD 0.750000 12.0110 0 16686 CI 1 PET O21 OB -0.550000 15.9990 0 16687 CI 1 PET O22 OH1 -0.610000 15.9990 0 16688 CI 1 PET CZ CAP -0.030000 12.0110 0 16689 CI 1 PET H22 H 0.440000 1.0080 0 16690 CI 1 PET CD1 CAP -0.115000 12.0110 0 16691 CI 1 PET HD1 HP 0.115000 1.0080 0 16692 CI 1 PET CE1 CAP -0.115000 12.0110 0 16693 CI 1 PET HE1 HP 0.115000 1.0080 0 16694 CI 1 PET CD2 CAP -0.115000 12.0110 0 16695 CI 1 PET HD2 HP 0.115000 1.0080 0 16696 CI 1 PET CE2 CAP -0.115000 12.0110 0 16697 CI 1 PET HE2 HP 0.115000 1.0080 0 16698 CI 1 PET CG CAP 0.100000 12.0110 0 16699 CI 1 PET C1 CL 0.630000 12.0110 0 16700 CI 1 PET O11 OBL -0.520000 15.9990 0 16701 CI 1 PET O12 OSL -0.340000 15.9990 0 16702 CI 1 PET C3 CTL2 -0.050000 12.0110 0 16703 CI 1 PET H31 HAL2 0.090000 1.0080 0 16704 CI 1 PET H32 HAL2 0.090000 1.0080 0 16705 CI 2 PET CD1 CAP -0.115000 12.0110 0 16706 CI 2 PET HD1 HP 0.115000 1.0080 0 16707 CI 2 PET CE1 CAP -0.115000 12.0110 0 16708 CI 2 PET HE1 HP 0.115000 1.0080 0 16709 CI 2 PET CD2 CAP -0.115000 12.0110 0 16710 CI 2 PET HD2 HP 0.115000 1.0080 0 16711 CI 2 PET CE2 CAP -0.115000 12.0110 0 16712 CI 2 PET HE2 HP 0.115000 1.0080 0 16713 CI 2 PET CG CAP 0.100000 12.0110 0 16714 CI 2 PET C1 CL 0.630000 12.0110 0 16715 CI 2 PET O11 OBL -0.520000 15.9990 0 16716 CI 2 PET O12 OSL -0.340000 15.9990 0 16717 CI 2 PET C3 CTL2 -0.050000 12.0110 0 16718 CI 2 PET H31 HAL2 0.090000 1.0080 0 16719 CI 2 PET H32 HAL2 0.090000 1.0080 0 16720 CI 2 PET CZ CAP 0.100000 12.0110 0 16721 CI 2 PET C2 CL 0.630000 12.0110 0 16722 CI 2 PET O21 OBL -0.520000 15.9990 0 16723 CI 2 PET O22 OSL -0.340000 15.9990 0 16724 CI 2 PET C4 CTL2 -0.050000 12.0110 0 16725 CI 2 PET H41 HAL2 0.090000 1.0080 0 16726 CI 2 PET H42 HAL2 0.090000 1.0080 0 16727 CI 3 PET CD1 CAP -0.115000 12.0110 0 16728 CI 3 PET HD1 HP 0.115000 1.0080 0 16729 CI 3 PET CE1 CAP -0.115000 12.0110 0 16730 CI 3 PET HE1 HP 0.115000 1.0080 0 16731 CI 3 PET CD2 CAP -0.115000 12.0110 0 16732 CI 3 PET HD2 HP 0.115000 1.0080 0 16733 CI 3 PET CE2 CAP -0.115000 12.0110 0 16734 CI 3 PET HE2 HP 0.115000 1.0080 0 16735 CI 3 PET CG CAP 0.100000 12.0110 0 16736 CI 3 PET C1 CL 0.630000 12.0110 0 16737 CI 3 PET O11 OBL -0.520000 15.9990 0 16738 CI 3 PET O12 OSL -0.340000 15.9990 0 16739 CI 3 PET C3 CTL2 -0.050000 12.0110 0 16740 CI 3 PET H31 HAL2 0.090000 1.0080 0 16741 CI 3 PET H32 HAL2 0.090000 1.0080 0 16742 CI 3 PET CZ CAP 0.100000 12.0110 0 16743 CI 3 PET C2 CL 0.630000 12.0110 0 16744 CI 3 PET O21 OBL -0.520000 15.9990 0 16745 CI 3 PET O22 OSL -0.340000 15.9990 0 16746 CI 3 PET C4 CTL2 -0.050000 12.0110 0 16747 CI 3 PET H41 HAL2 0.090000 1.0080 0 16748 CI 3 PET H42 HAL2 0.090000 1.0080 0 16749 CI 4 PET CD1 CAP -0.115000 12.0110 0 16750 CI 4 PET HD1 HP 0.115000 1.0080 0 16751 CI 4 PET CE1 CAP -0.115000 12.0110 0 16752 CI 4 PET HE1 HP 0.115000 1.0080 0 16753 CI 4 PET CD2 CAP -0.115000 12.0110 0 16754 CI 4 PET HD2 HP 0.115000 1.0080 0 16755 CI 4 PET CE2 CAP -0.115000 12.0110 0 16756 CI 4 PET HE2 HP 0.115000 1.0080 0 16757 CI 4 PET CG CAP 0.100000 12.0110 0 16758 CI 4 PET C1 CL 0.630000 12.0110 0 16759 CI 4 PET O11 OBL -0.520000 15.9990 0 16760 CI 4 PET O12 OSL -0.340000 15.9990 0 16761 CI 4 PET C3 CTL2 -0.050000 12.0110 0 16762 CI 4 PET H31 HAL2 0.090000 1.0080 0 16763 CI 4 PET H32 HAL2 0.090000 1.0080 0 16764 CI 4 PET CZ CAP 0.100000 12.0110 0 16765 CI 4 PET C2 CL 0.630000 12.0110 0 16766 CI 4 PET O21 OBL -0.520000 15.9990 0 16767 CI 4 PET O22 OSL -0.340000 15.9990 0 16768 CI 4 PET C4 CTL2 -0.050000 12.0110 0 16769 CI 4 PET H41 HAL2 0.090000 1.0080 0 16770 CI 4 PET H42 HAL2 0.090000 1.0080 0 16771 CI 5 PET CD1 CAP -0.115000 12.0110 0 16772 CI 5 PET HD1 HP 0.115000 1.0080 0 16773 CI 5 PET CE1 CAP -0.115000 12.0110 0 16774 CI 5 PET HE1 HP 0.115000 1.0080 0 16775 CI 5 PET CD2 CAP -0.115000 12.0110 0 16776 CI 5 PET HD2 HP 0.115000 1.0080 0 16777 CI 5 PET CE2 CAP -0.115000 12.0110 0 16778 CI 5 PET HE2 HP 0.115000 1.0080 0 16779 CI 5 PET CG CAP 0.100000 12.0110 0 16780 CI 5 PET C1 CL 0.630000 12.0110 0 16781 CI 5 PET O11 OBL -0.520000 15.9990 0 16782 CI 5 PET O12 OSL -0.340000 15.9990 0 16783 CI 5 PET C3 CTL2 -0.050000 12.0110 0 16784 CI 5 PET H31 HAL2 0.090000 1.0080 0 16785 CI 5 PET H32 HAL2 0.090000 1.0080 0 16786 CI 5 PET CZ CAP 0.100000 12.0110 0 16787 CI 5 PET C2 CL 0.630000 12.0110 0 16788 CI 5 PET O21 OBL -0.520000 15.9990 0 16789 CI 5 PET O22 OSL -0.340000 15.9990 0 16790 CI 5 PET C4 CTL2 -0.050000 12.0110 0 16791 CI 5 PET H41 HAL2 0.090000 1.0080 0 16792 CI 5 PET H42 HAL2 0.090000 1.0080 0 16793 CI 6 PET CD1 CAP -0.115000 12.0110 0 16794 CI 6 PET HD1 HP 0.115000 1.0080 0 16795 CI 6 PET CE1 CAP -0.115000 12.0110 0 16796 CI 6 PET HE1 HP 0.115000 1.0080 0 16797 CI 6 PET CD2 CAP -0.115000 12.0110 0 16798 CI 6 PET HD2 HP 0.115000 1.0080 0 16799 CI 6 PET CE2 CAP -0.115000 12.0110 0 16800 CI 6 PET HE2 HP 0.115000 1.0080 0 16801 CI 6 PET CG CAP 0.100000 12.0110 0 16802 CI 6 PET C1 CL 0.630000 12.0110 0 16803 CI 6 PET O11 OBL -0.520000 15.9990 0 16804 CI 6 PET O12 OSL -0.340000 15.9990 0 16805 CI 6 PET C3 CTL2 -0.050000 12.0110 0 16806 CI 6 PET H31 HAL2 0.090000 1.0080 0 16807 CI 6 PET H32 HAL2 0.090000 1.0080 0 16808 CI 6 PET CZ CAP 0.100000 12.0110 0 16809 CI 6 PET C2 CL 0.630000 12.0110 0 16810 CI 6 PET O21 OBL -0.520000 15.9990 0 16811 CI 6 PET O22 OSL -0.340000 15.9990 0 16812 CI 6 PET C4 CTL2 -0.050000 12.0110 0 16813 CI 6 PET H41 HAL2 0.090000 1.0080 0 16814 CI 6 PET H42 HAL2 0.090000 1.0080 0 16815 CI 7 PET CD1 CAP -0.115000 12.0110 0 16816 CI 7 PET HD1 HP 0.115000 1.0080 0 16817 CI 7 PET CE1 CAP -0.115000 12.0110 0 16818 CI 7 PET HE1 HP 0.115000 1.0080 0 16819 CI 7 PET CD2 CAP -0.115000 12.0110 0 16820 CI 7 PET HD2 HP 0.115000 1.0080 0 16821 CI 7 PET CE2 CAP -0.115000 12.0110 0 16822 CI 7 PET HE2 HP 0.115000 1.0080 0 16823 CI 7 PET CG CAP 0.100000 12.0110 0 16824 CI 7 PET C1 CL 0.630000 12.0110 0 16825 CI 7 PET O11 OBL -0.520000 15.9990 0 16826 CI 7 PET O12 OSL -0.340000 15.9990 0 16827 CI 7 PET C3 CTL2 -0.050000 12.0110 0 16828 CI 7 PET H31 HAL2 0.090000 1.0080 0 16829 CI 7 PET H32 HAL2 0.090000 1.0080 0 16830 CI 7 PET CZ CAP 0.100000 12.0110 0 16831 CI 7 PET C2 CL 0.630000 12.0110 0 16832 CI 7 PET O21 OBL -0.520000 15.9990 0 16833 CI 7 PET O22 OSL -0.340000 15.9990 0 16834 CI 7 PET C4 CTL2 -0.050000 12.0110 0 16835 CI 7 PET H41 HAL2 0.090000 1.0080 0 16836 CI 7 PET H42 HAL2 0.090000 1.0080 0 16837 CI 8 PET CD1 CAP -0.115000 12.0110 0 16838 CI 8 PET HD1 HP 0.115000 1.0080 0 16839 CI 8 PET CE1 CAP -0.115000 12.0110 0 16840 CI 8 PET HE1 HP 0.115000 1.0080 0 16841 CI 8 PET CD2 CAP -0.115000 12.0110 0 16842 CI 8 PET HD2 HP 0.115000 1.0080 0 16843 CI 8 PET CE2 CAP -0.115000 12.0110 0 16844 CI 8 PET HE2 HP 0.115000 1.0080 0 16845 CI 8 PET CG CAP 0.100000 12.0110 0 16846 CI 8 PET C1 CL 0.630000 12.0110 0 16847 CI 8 PET O11 OBL -0.520000 15.9990 0 16848 CI 8 PET O12 OSL -0.340000 15.9990 0 16849 CI 8 PET C3 CTL2 -0.050000 12.0110 0 16850 CI 8 PET H31 HAL2 0.090000 1.0080 0 16851 CI 8 PET H32 HAL2 0.090000 1.0080 0 16852 CI 8 PET CZ CAP 0.100000 12.0110 0 16853 CI 8 PET C2 CL 0.630000 12.0110 0 16854 CI 8 PET O21 OBL -0.520000 15.9990 0 16855 CI 8 PET O22 OSL -0.340000 15.9990 0 16856 CI 8 PET C4 CTL2 -0.050000 12.0110 0 16857 CI 8 PET H41 HAL2 0.090000 1.0080 0 16858 CI 8 PET H42 HAL2 0.090000 1.0080 0 16859 CI 9 PET C1 CD 0.750000 12.0110 0 16860 CI 9 PET O11 OB -0.550000 15.9990 0 16861 CI 9 PET O12 OH1 -0.610000 15.9990 0 16862 CI 9 PET CG CAP -0.030000 12.0110 0 16863 CI 9 PET H12 H 0.440000 1.0080 0 16864 CI 9 PET CD1 CAP -0.115000 12.0110 0 16865 CI 9 PET HD1 HP 0.115000 1.0080 0 16866 CI 9 PET CE1 CAP -0.115000 12.0110 0 16867 CI 9 PET HE1 HP 0.115000 1.0080 0 16868 CI 9 PET CD2 CAP -0.115000 12.0110 0 16869 CI 9 PET HD2 HP 0.115000 1.0080 0 16870 CI 9 PET CE2 CAP -0.115000 12.0110 0 16871 CI 9 PET HE2 HP 0.115000 1.0080 0 16872 CI 9 PET CZ CAP 0.100000 12.0110 0 16873 CI 9 PET C2 CL 0.630000 12.0110 0 16874 CI 9 PET O21 OBL -0.520000 15.9990 0 16875 CI 9 PET O22 OSL -0.340000 15.9990 0 16876 CI 9 PET C4 CTL2 -0.050000 12.0110 0 16877 CI 9 PET H41 HAL2 0.090000 1.0080 0 16878 CI 9 PET H42 HAL2 0.090000 1.0080 0 16879 CJ 1 PET C2 CD 0.750000 12.0110 0 16880 CJ 1 PET O21 OB -0.550000 15.9990 0 16881 CJ 1 PET O22 OH1 -0.610000 15.9990 0 16882 CJ 1 PET CZ CAP -0.030000 12.0110 0 16883 CJ 1 PET H22 H 0.440000 1.0080 0 16884 CJ 1 PET CD1 CAP -0.115000 12.0110 0 16885 CJ 1 PET HD1 HP 0.115000 1.0080 0 16886 CJ 1 PET CE1 CAP -0.115000 12.0110 0 16887 CJ 1 PET HE1 HP 0.115000 1.0080 0 16888 CJ 1 PET CD2 CAP -0.115000 12.0110 0 16889 CJ 1 PET HD2 HP 0.115000 1.0080 0 16890 CJ 1 PET CE2 CAP -0.115000 12.0110 0 16891 CJ 1 PET HE2 HP 0.115000 1.0080 0 16892 CJ 1 PET CG CAP 0.100000 12.0110 0 16893 CJ 1 PET C1 CL 0.630000 12.0110 0 16894 CJ 1 PET O11 OBL -0.520000 15.9990 0 16895 CJ 1 PET O12 OSL -0.340000 15.9990 0 16896 CJ 1 PET C3 CTL2 -0.050000 12.0110 0 16897 CJ 1 PET H31 HAL2 0.090000 1.0080 0 16898 CJ 1 PET H32 HAL2 0.090000 1.0080 0 16899 CJ 2 PET CD1 CAP -0.115000 12.0110 0 16900 CJ 2 PET HD1 HP 0.115000 1.0080 0 16901 CJ 2 PET CE1 CAP -0.115000 12.0110 0 16902 CJ 2 PET HE1 HP 0.115000 1.0080 0 16903 CJ 2 PET CD2 CAP -0.115000 12.0110 0 16904 CJ 2 PET HD2 HP 0.115000 1.0080 0 16905 CJ 2 PET CE2 CAP -0.115000 12.0110 0 16906 CJ 2 PET HE2 HP 0.115000 1.0080 0 16907 CJ 2 PET CG CAP 0.100000 12.0110 0 16908 CJ 2 PET C1 CL 0.630000 12.0110 0 16909 CJ 2 PET O11 OBL -0.520000 15.9990 0 16910 CJ 2 PET O12 OSL -0.340000 15.9990 0 16911 CJ 2 PET C3 CTL2 -0.050000 12.0110 0 16912 CJ 2 PET H31 HAL2 0.090000 1.0080 0 16913 CJ 2 PET H32 HAL2 0.090000 1.0080 0 16914 CJ 2 PET CZ CAP 0.100000 12.0110 0 16915 CJ 2 PET C2 CL 0.630000 12.0110 0 16916 CJ 2 PET O21 OBL -0.520000 15.9990 0 16917 CJ 2 PET O22 OSL -0.340000 15.9990 0 16918 CJ 2 PET C4 CTL2 -0.050000 12.0110 0 16919 CJ 2 PET H41 HAL2 0.090000 1.0080 0 16920 CJ 2 PET H42 HAL2 0.090000 1.0080 0 16921 CJ 3 PET CD1 CAP -0.115000 12.0110 0 16922 CJ 3 PET HD1 HP 0.115000 1.0080 0 16923 CJ 3 PET CE1 CAP -0.115000 12.0110 0 16924 CJ 3 PET HE1 HP 0.115000 1.0080 0 16925 CJ 3 PET CD2 CAP -0.115000 12.0110 0 16926 CJ 3 PET HD2 HP 0.115000 1.0080 0 16927 CJ 3 PET CE2 CAP -0.115000 12.0110 0 16928 CJ 3 PET HE2 HP 0.115000 1.0080 0 16929 CJ 3 PET CG CAP 0.100000 12.0110 0 16930 CJ 3 PET C1 CL 0.630000 12.0110 0 16931 CJ 3 PET O11 OBL -0.520000 15.9990 0 16932 CJ 3 PET O12 OSL -0.340000 15.9990 0 16933 CJ 3 PET C3 CTL2 -0.050000 12.0110 0 16934 CJ 3 PET H31 HAL2 0.090000 1.0080 0 16935 CJ 3 PET H32 HAL2 0.090000 1.0080 0 16936 CJ 3 PET CZ CAP 0.100000 12.0110 0 16937 CJ 3 PET C2 CL 0.630000 12.0110 0 16938 CJ 3 PET O21 OBL -0.520000 15.9990 0 16939 CJ 3 PET O22 OSL -0.340000 15.9990 0 16940 CJ 3 PET C4 CTL2 -0.050000 12.0110 0 16941 CJ 3 PET H41 HAL2 0.090000 1.0080 0 16942 CJ 3 PET H42 HAL2 0.090000 1.0080 0 16943 CJ 4 PET CD1 CAP -0.115000 12.0110 0 16944 CJ 4 PET HD1 HP 0.115000 1.0080 0 16945 CJ 4 PET CE1 CAP -0.115000 12.0110 0 16946 CJ 4 PET HE1 HP 0.115000 1.0080 0 16947 CJ 4 PET CD2 CAP -0.115000 12.0110 0 16948 CJ 4 PET HD2 HP 0.115000 1.0080 0 16949 CJ 4 PET CE2 CAP -0.115000 12.0110 0 16950 CJ 4 PET HE2 HP 0.115000 1.0080 0 16951 CJ 4 PET CG CAP 0.100000 12.0110 0 16952 CJ 4 PET C1 CL 0.630000 12.0110 0 16953 CJ 4 PET O11 OBL -0.520000 15.9990 0 16954 CJ 4 PET O12 OSL -0.340000 15.9990 0 16955 CJ 4 PET C3 CTL2 -0.050000 12.0110 0 16956 CJ 4 PET H31 HAL2 0.090000 1.0080 0 16957 CJ 4 PET H32 HAL2 0.090000 1.0080 0 16958 CJ 4 PET CZ CAP 0.100000 12.0110 0 16959 CJ 4 PET C2 CL 0.630000 12.0110 0 16960 CJ 4 PET O21 OBL -0.520000 15.9990 0 16961 CJ 4 PET O22 OSL -0.340000 15.9990 0 16962 CJ 4 PET C4 CTL2 -0.050000 12.0110 0 16963 CJ 4 PET H41 HAL2 0.090000 1.0080 0 16964 CJ 4 PET H42 HAL2 0.090000 1.0080 0 16965 CJ 5 PET CD1 CAP -0.115000 12.0110 0 16966 CJ 5 PET HD1 HP 0.115000 1.0080 0 16967 CJ 5 PET CE1 CAP -0.115000 12.0110 0 16968 CJ 5 PET HE1 HP 0.115000 1.0080 0 16969 CJ 5 PET CD2 CAP -0.115000 12.0110 0 16970 CJ 5 PET HD2 HP 0.115000 1.0080 0 16971 CJ 5 PET CE2 CAP -0.115000 12.0110 0 16972 CJ 5 PET HE2 HP 0.115000 1.0080 0 16973 CJ 5 PET CG CAP 0.100000 12.0110 0 16974 CJ 5 PET C1 CL 0.630000 12.0110 0 16975 CJ 5 PET O11 OBL -0.520000 15.9990 0 16976 CJ 5 PET O12 OSL -0.340000 15.9990 0 16977 CJ 5 PET C3 CTL2 -0.050000 12.0110 0 16978 CJ 5 PET H31 HAL2 0.090000 1.0080 0 16979 CJ 5 PET H32 HAL2 0.090000 1.0080 0 16980 CJ 5 PET CZ CAP 0.100000 12.0110 0 16981 CJ 5 PET C2 CL 0.630000 12.0110 0 16982 CJ 5 PET O21 OBL -0.520000 15.9990 0 16983 CJ 5 PET O22 OSL -0.340000 15.9990 0 16984 CJ 5 PET C4 CTL2 -0.050000 12.0110 0 16985 CJ 5 PET H41 HAL2 0.090000 1.0080 0 16986 CJ 5 PET H42 HAL2 0.090000 1.0080 0 16987 CJ 6 PET CD1 CAP -0.115000 12.0110 0 16988 CJ 6 PET HD1 HP 0.115000 1.0080 0 16989 CJ 6 PET CE1 CAP -0.115000 12.0110 0 16990 CJ 6 PET HE1 HP 0.115000 1.0080 0 16991 CJ 6 PET CD2 CAP -0.115000 12.0110 0 16992 CJ 6 PET HD2 HP 0.115000 1.0080 0 16993 CJ 6 PET CE2 CAP -0.115000 12.0110 0 16994 CJ 6 PET HE2 HP 0.115000 1.0080 0 16995 CJ 6 PET CG CAP 0.100000 12.0110 0 16996 CJ 6 PET C1 CL 0.630000 12.0110 0 16997 CJ 6 PET O11 OBL -0.520000 15.9990 0 16998 CJ 6 PET O12 OSL -0.340000 15.9990 0 16999 CJ 6 PET C3 CTL2 -0.050000 12.0110 0 17000 CJ 6 PET H31 HAL2 0.090000 1.0080 0 17001 CJ 6 PET H32 HAL2 0.090000 1.0080 0 17002 CJ 6 PET CZ CAP 0.100000 12.0110 0 17003 CJ 6 PET C2 CL 0.630000 12.0110 0 17004 CJ 6 PET O21 OBL -0.520000 15.9990 0 17005 CJ 6 PET O22 OSL -0.340000 15.9990 0 17006 CJ 6 PET C4 CTL2 -0.050000 12.0110 0 17007 CJ 6 PET H41 HAL2 0.090000 1.0080 0 17008 CJ 6 PET H42 HAL2 0.090000 1.0080 0 17009 CJ 7 PET CD1 CAP -0.115000 12.0110 0 17010 CJ 7 PET HD1 HP 0.115000 1.0080 0 17011 CJ 7 PET CE1 CAP -0.115000 12.0110 0 17012 CJ 7 PET HE1 HP 0.115000 1.0080 0 17013 CJ 7 PET CD2 CAP -0.115000 12.0110 0 17014 CJ 7 PET HD2 HP 0.115000 1.0080 0 17015 CJ 7 PET CE2 CAP -0.115000 12.0110 0 17016 CJ 7 PET HE2 HP 0.115000 1.0080 0 17017 CJ 7 PET CG CAP 0.100000 12.0110 0 17018 CJ 7 PET C1 CL 0.630000 12.0110 0 17019 CJ 7 PET O11 OBL -0.520000 15.9990 0 17020 CJ 7 PET O12 OSL -0.340000 15.9990 0 17021 CJ 7 PET C3 CTL2 -0.050000 12.0110 0 17022 CJ 7 PET H31 HAL2 0.090000 1.0080 0 17023 CJ 7 PET H32 HAL2 0.090000 1.0080 0 17024 CJ 7 PET CZ CAP 0.100000 12.0110 0 17025 CJ 7 PET C2 CL 0.630000 12.0110 0 17026 CJ 7 PET O21 OBL -0.520000 15.9990 0 17027 CJ 7 PET O22 OSL -0.340000 15.9990 0 17028 CJ 7 PET C4 CTL2 -0.050000 12.0110 0 17029 CJ 7 PET H41 HAL2 0.090000 1.0080 0 17030 CJ 7 PET H42 HAL2 0.090000 1.0080 0 17031 CJ 8 PET CD1 CAP -0.115000 12.0110 0 17032 CJ 8 PET HD1 HP 0.115000 1.0080 0 17033 CJ 8 PET CE1 CAP -0.115000 12.0110 0 17034 CJ 8 PET HE1 HP 0.115000 1.0080 0 17035 CJ 8 PET CD2 CAP -0.115000 12.0110 0 17036 CJ 8 PET HD2 HP 0.115000 1.0080 0 17037 CJ 8 PET CE2 CAP -0.115000 12.0110 0 17038 CJ 8 PET HE2 HP 0.115000 1.0080 0 17039 CJ 8 PET CG CAP 0.100000 12.0110 0 17040 CJ 8 PET C1 CL 0.630000 12.0110 0 17041 CJ 8 PET O11 OBL -0.520000 15.9990 0 17042 CJ 8 PET O12 OSL -0.340000 15.9990 0 17043 CJ 8 PET C3 CTL2 -0.050000 12.0110 0 17044 CJ 8 PET H31 HAL2 0.090000 1.0080 0 17045 CJ 8 PET H32 HAL2 0.090000 1.0080 0 17046 CJ 8 PET CZ CAP 0.100000 12.0110 0 17047 CJ 8 PET C2 CL 0.630000 12.0110 0 17048 CJ 8 PET O21 OBL -0.520000 15.9990 0 17049 CJ 8 PET O22 OSL -0.340000 15.9990 0 17050 CJ 8 PET C4 CTL2 -0.050000 12.0110 0 17051 CJ 8 PET H41 HAL2 0.090000 1.0080 0 17052 CJ 8 PET H42 HAL2 0.090000 1.0080 0 17053 CJ 9 PET C1 CD 0.750000 12.0110 0 17054 CJ 9 PET O11 OB -0.550000 15.9990 0 17055 CJ 9 PET O12 OH1 -0.610000 15.9990 0 17056 CJ 9 PET CG CAP -0.030000 12.0110 0 17057 CJ 9 PET H12 H 0.440000 1.0080 0 17058 CJ 9 PET CD1 CAP -0.115000 12.0110 0 17059 CJ 9 PET HD1 HP 0.115000 1.0080 0 17060 CJ 9 PET CE1 CAP -0.115000 12.0110 0 17061 CJ 9 PET HE1 HP 0.115000 1.0080 0 17062 CJ 9 PET CD2 CAP -0.115000 12.0110 0 17063 CJ 9 PET HD2 HP 0.115000 1.0080 0 17064 CJ 9 PET CE2 CAP -0.115000 12.0110 0 17065 CJ 9 PET HE2 HP 0.115000 1.0080 0 17066 CJ 9 PET CZ CAP 0.100000 12.0110 0 17067 CJ 9 PET C2 CL 0.630000 12.0110 0 17068 CJ 9 PET O21 OBL -0.520000 15.9990 0 17069 CJ 9 PET O22 OSL -0.340000 15.9990 0 17070 CJ 9 PET C4 CTL2 -0.050000 12.0110 0 17071 CJ 9 PET H41 HAL2 0.090000 1.0080 0 17072 CJ 9 PET H42 HAL2 0.090000 1.0080 0 17073 CK 1 PET C2 CD 0.750000 12.0110 0 17074 CK 1 PET O21 OB -0.550000 15.9990 0 17075 CK 1 PET O22 OH1 -0.610000 15.9990 0 17076 CK 1 PET CZ CAP -0.030000 12.0110 0 17077 CK 1 PET H22 H 0.440000 1.0080 0 17078 CK 1 PET CD1 CAP -0.115000 12.0110 0 17079 CK 1 PET HD1 HP 0.115000 1.0080 0 17080 CK 1 PET CE1 CAP -0.115000 12.0110 0 17081 CK 1 PET HE1 HP 0.115000 1.0080 0 17082 CK 1 PET CD2 CAP -0.115000 12.0110 0 17083 CK 1 PET HD2 HP 0.115000 1.0080 0 17084 CK 1 PET CE2 CAP -0.115000 12.0110 0 17085 CK 1 PET HE2 HP 0.115000 1.0080 0 17086 CK 1 PET CG CAP 0.100000 12.0110 0 17087 CK 1 PET C1 CL 0.630000 12.0110 0 17088 CK 1 PET O11 OBL -0.520000 15.9990 0 17089 CK 1 PET O12 OSL -0.340000 15.9990 0 17090 CK 1 PET C3 CTL2 -0.050000 12.0110 0 17091 CK 1 PET H31 HAL2 0.090000 1.0080 0 17092 CK 1 PET H32 HAL2 0.090000 1.0080 0 17093 CK 2 PET CD1 CAP -0.115000 12.0110 0 17094 CK 2 PET HD1 HP 0.115000 1.0080 0 17095 CK 2 PET CE1 CAP -0.115000 12.0110 0 17096 CK 2 PET HE1 HP 0.115000 1.0080 0 17097 CK 2 PET CD2 CAP -0.115000 12.0110 0 17098 CK 2 PET HD2 HP 0.115000 1.0080 0 17099 CK 2 PET CE2 CAP -0.115000 12.0110 0 17100 CK 2 PET HE2 HP 0.115000 1.0080 0 17101 CK 2 PET CG CAP 0.100000 12.0110 0 17102 CK 2 PET C1 CL 0.630000 12.0110 0 17103 CK 2 PET O11 OBL -0.520000 15.9990 0 17104 CK 2 PET O12 OSL -0.340000 15.9990 0 17105 CK 2 PET C3 CTL2 -0.050000 12.0110 0 17106 CK 2 PET H31 HAL2 0.090000 1.0080 0 17107 CK 2 PET H32 HAL2 0.090000 1.0080 0 17108 CK 2 PET CZ CAP 0.100000 12.0110 0 17109 CK 2 PET C2 CL 0.630000 12.0110 0 17110 CK 2 PET O21 OBL -0.520000 15.9990 0 17111 CK 2 PET O22 OSL -0.340000 15.9990 0 17112 CK 2 PET C4 CTL2 -0.050000 12.0110 0 17113 CK 2 PET H41 HAL2 0.090000 1.0080 0 17114 CK 2 PET H42 HAL2 0.090000 1.0080 0 17115 CK 3 PET CD1 CAP -0.115000 12.0110 0 17116 CK 3 PET HD1 HP 0.115000 1.0080 0 17117 CK 3 PET CE1 CAP -0.115000 12.0110 0 17118 CK 3 PET HE1 HP 0.115000 1.0080 0 17119 CK 3 PET CD2 CAP -0.115000 12.0110 0 17120 CK 3 PET HD2 HP 0.115000 1.0080 0 17121 CK 3 PET CE2 CAP -0.115000 12.0110 0 17122 CK 3 PET HE2 HP 0.115000 1.0080 0 17123 CK 3 PET CG CAP 0.100000 12.0110 0 17124 CK 3 PET C1 CL 0.630000 12.0110 0 17125 CK 3 PET O11 OBL -0.520000 15.9990 0 17126 CK 3 PET O12 OSL -0.340000 15.9990 0 17127 CK 3 PET C3 CTL2 -0.050000 12.0110 0 17128 CK 3 PET H31 HAL2 0.090000 1.0080 0 17129 CK 3 PET H32 HAL2 0.090000 1.0080 0 17130 CK 3 PET CZ CAP 0.100000 12.0110 0 17131 CK 3 PET C2 CL 0.630000 12.0110 0 17132 CK 3 PET O21 OBL -0.520000 15.9990 0 17133 CK 3 PET O22 OSL -0.340000 15.9990 0 17134 CK 3 PET C4 CTL2 -0.050000 12.0110 0 17135 CK 3 PET H41 HAL2 0.090000 1.0080 0 17136 CK 3 PET H42 HAL2 0.090000 1.0080 0 17137 CK 4 PET CD1 CAP -0.115000 12.0110 0 17138 CK 4 PET HD1 HP 0.115000 1.0080 0 17139 CK 4 PET CE1 CAP -0.115000 12.0110 0 17140 CK 4 PET HE1 HP 0.115000 1.0080 0 17141 CK 4 PET CD2 CAP -0.115000 12.0110 0 17142 CK 4 PET HD2 HP 0.115000 1.0080 0 17143 CK 4 PET CE2 CAP -0.115000 12.0110 0 17144 CK 4 PET HE2 HP 0.115000 1.0080 0 17145 CK 4 PET CG CAP 0.100000 12.0110 0 17146 CK 4 PET C1 CL 0.630000 12.0110 0 17147 CK 4 PET O11 OBL -0.520000 15.9990 0 17148 CK 4 PET O12 OSL -0.340000 15.9990 0 17149 CK 4 PET C3 CTL2 -0.050000 12.0110 0 17150 CK 4 PET H31 HAL2 0.090000 1.0080 0 17151 CK 4 PET H32 HAL2 0.090000 1.0080 0 17152 CK 4 PET CZ CAP 0.100000 12.0110 0 17153 CK 4 PET C2 CL 0.630000 12.0110 0 17154 CK 4 PET O21 OBL -0.520000 15.9990 0 17155 CK 4 PET O22 OSL -0.340000 15.9990 0 17156 CK 4 PET C4 CTL2 -0.050000 12.0110 0 17157 CK 4 PET H41 HAL2 0.090000 1.0080 0 17158 CK 4 PET H42 HAL2 0.090000 1.0080 0 17159 CK 5 PET CD1 CAP -0.115000 12.0110 0 17160 CK 5 PET HD1 HP 0.115000 1.0080 0 17161 CK 5 PET CE1 CAP -0.115000 12.0110 0 17162 CK 5 PET HE1 HP 0.115000 1.0080 0 17163 CK 5 PET CD2 CAP -0.115000 12.0110 0 17164 CK 5 PET HD2 HP 0.115000 1.0080 0 17165 CK 5 PET CE2 CAP -0.115000 12.0110 0 17166 CK 5 PET HE2 HP 0.115000 1.0080 0 17167 CK 5 PET CG CAP 0.100000 12.0110 0 17168 CK 5 PET C1 CL 0.630000 12.0110 0 17169 CK 5 PET O11 OBL -0.520000 15.9990 0 17170 CK 5 PET O12 OSL -0.340000 15.9990 0 17171 CK 5 PET C3 CTL2 -0.050000 12.0110 0 17172 CK 5 PET H31 HAL2 0.090000 1.0080 0 17173 CK 5 PET H32 HAL2 0.090000 1.0080 0 17174 CK 5 PET CZ CAP 0.100000 12.0110 0 17175 CK 5 PET C2 CL 0.630000 12.0110 0 17176 CK 5 PET O21 OBL -0.520000 15.9990 0 17177 CK 5 PET O22 OSL -0.340000 15.9990 0 17178 CK 5 PET C4 CTL2 -0.050000 12.0110 0 17179 CK 5 PET H41 HAL2 0.090000 1.0080 0 17180 CK 5 PET H42 HAL2 0.090000 1.0080 0 17181 CK 6 PET CD1 CAP -0.115000 12.0110 0 17182 CK 6 PET HD1 HP 0.115000 1.0080 0 17183 CK 6 PET CE1 CAP -0.115000 12.0110 0 17184 CK 6 PET HE1 HP 0.115000 1.0080 0 17185 CK 6 PET CD2 CAP -0.115000 12.0110 0 17186 CK 6 PET HD2 HP 0.115000 1.0080 0 17187 CK 6 PET CE2 CAP -0.115000 12.0110 0 17188 CK 6 PET HE2 HP 0.115000 1.0080 0 17189 CK 6 PET CG CAP 0.100000 12.0110 0 17190 CK 6 PET C1 CL 0.630000 12.0110 0 17191 CK 6 PET O11 OBL -0.520000 15.9990 0 17192 CK 6 PET O12 OSL -0.340000 15.9990 0 17193 CK 6 PET C3 CTL2 -0.050000 12.0110 0 17194 CK 6 PET H31 HAL2 0.090000 1.0080 0 17195 CK 6 PET H32 HAL2 0.090000 1.0080 0 17196 CK 6 PET CZ CAP 0.100000 12.0110 0 17197 CK 6 PET C2 CL 0.630000 12.0110 0 17198 CK 6 PET O21 OBL -0.520000 15.9990 0 17199 CK 6 PET O22 OSL -0.340000 15.9990 0 17200 CK 6 PET C4 CTL2 -0.050000 12.0110 0 17201 CK 6 PET H41 HAL2 0.090000 1.0080 0 17202 CK 6 PET H42 HAL2 0.090000 1.0080 0 17203 CK 7 PET CD1 CAP -0.115000 12.0110 0 17204 CK 7 PET HD1 HP 0.115000 1.0080 0 17205 CK 7 PET CE1 CAP -0.115000 12.0110 0 17206 CK 7 PET HE1 HP 0.115000 1.0080 0 17207 CK 7 PET CD2 CAP -0.115000 12.0110 0 17208 CK 7 PET HD2 HP 0.115000 1.0080 0 17209 CK 7 PET CE2 CAP -0.115000 12.0110 0 17210 CK 7 PET HE2 HP 0.115000 1.0080 0 17211 CK 7 PET CG CAP 0.100000 12.0110 0 17212 CK 7 PET C1 CL 0.630000 12.0110 0 17213 CK 7 PET O11 OBL -0.520000 15.9990 0 17214 CK 7 PET O12 OSL -0.340000 15.9990 0 17215 CK 7 PET C3 CTL2 -0.050000 12.0110 0 17216 CK 7 PET H31 HAL2 0.090000 1.0080 0 17217 CK 7 PET H32 HAL2 0.090000 1.0080 0 17218 CK 7 PET CZ CAP 0.100000 12.0110 0 17219 CK 7 PET C2 CL 0.630000 12.0110 0 17220 CK 7 PET O21 OBL -0.520000 15.9990 0 17221 CK 7 PET O22 OSL -0.340000 15.9990 0 17222 CK 7 PET C4 CTL2 -0.050000 12.0110 0 17223 CK 7 PET H41 HAL2 0.090000 1.0080 0 17224 CK 7 PET H42 HAL2 0.090000 1.0080 0 17225 CK 8 PET CD1 CAP -0.115000 12.0110 0 17226 CK 8 PET HD1 HP 0.115000 1.0080 0 17227 CK 8 PET CE1 CAP -0.115000 12.0110 0 17228 CK 8 PET HE1 HP 0.115000 1.0080 0 17229 CK 8 PET CD2 CAP -0.115000 12.0110 0 17230 CK 8 PET HD2 HP 0.115000 1.0080 0 17231 CK 8 PET CE2 CAP -0.115000 12.0110 0 17232 CK 8 PET HE2 HP 0.115000 1.0080 0 17233 CK 8 PET CG CAP 0.100000 12.0110 0 17234 CK 8 PET C1 CL 0.630000 12.0110 0 17235 CK 8 PET O11 OBL -0.520000 15.9990 0 17236 CK 8 PET O12 OSL -0.340000 15.9990 0 17237 CK 8 PET C3 CTL2 -0.050000 12.0110 0 17238 CK 8 PET H31 HAL2 0.090000 1.0080 0 17239 CK 8 PET H32 HAL2 0.090000 1.0080 0 17240 CK 8 PET CZ CAP 0.100000 12.0110 0 17241 CK 8 PET C2 CL 0.630000 12.0110 0 17242 CK 8 PET O21 OBL -0.520000 15.9990 0 17243 CK 8 PET O22 OSL -0.340000 15.9990 0 17244 CK 8 PET C4 CTL2 -0.050000 12.0110 0 17245 CK 8 PET H41 HAL2 0.090000 1.0080 0 17246 CK 8 PET H42 HAL2 0.090000 1.0080 0 17247 CK 9 PET C1 CD 0.750000 12.0110 0 17248 CK 9 PET O11 OB -0.550000 15.9990 0 17249 CK 9 PET O12 OH1 -0.610000 15.9990 0 17250 CK 9 PET CG CAP -0.030000 12.0110 0 17251 CK 9 PET H12 H 0.440000 1.0080 0 17252 CK 9 PET CD1 CAP -0.115000 12.0110 0 17253 CK 9 PET HD1 HP 0.115000 1.0080 0 17254 CK 9 PET CE1 CAP -0.115000 12.0110 0 17255 CK 9 PET HE1 HP 0.115000 1.0080 0 17256 CK 9 PET CD2 CAP -0.115000 12.0110 0 17257 CK 9 PET HD2 HP 0.115000 1.0080 0 17258 CK 9 PET CE2 CAP -0.115000 12.0110 0 17259 CK 9 PET HE2 HP 0.115000 1.0080 0 17260 CK 9 PET CZ CAP 0.100000 12.0110 0 17261 CK 9 PET C2 CL 0.630000 12.0110 0 17262 CK 9 PET O21 OBL -0.520000 15.9990 0 17263 CK 9 PET O22 OSL -0.340000 15.9990 0 17264 CK 9 PET C4 CTL2 -0.050000 12.0110 0 17265 CK 9 PET H41 HAL2 0.090000 1.0080 0 17266 CK 9 PET H42 HAL2 0.090000 1.0080 0 17267 CL 1 PET C2 CD 0.750000 12.0110 0 17268 CL 1 PET O21 OB -0.550000 15.9990 0 17269 CL 1 PET O22 OH1 -0.610000 15.9990 0 17270 CL 1 PET CZ CAP -0.030000 12.0110 0 17271 CL 1 PET H22 H 0.440000 1.0080 0 17272 CL 1 PET CD1 CAP -0.115000 12.0110 0 17273 CL 1 PET HD1 HP 0.115000 1.0080 0 17274 CL 1 PET CE1 CAP -0.115000 12.0110 0 17275 CL 1 PET HE1 HP 0.115000 1.0080 0 17276 CL 1 PET CD2 CAP -0.115000 12.0110 0 17277 CL 1 PET HD2 HP 0.115000 1.0080 0 17278 CL 1 PET CE2 CAP -0.115000 12.0110 0 17279 CL 1 PET HE2 HP 0.115000 1.0080 0 17280 CL 1 PET CG CAP 0.100000 12.0110 0 17281 CL 1 PET C1 CL 0.630000 12.0110 0 17282 CL 1 PET O11 OBL -0.520000 15.9990 0 17283 CL 1 PET O12 OSL -0.340000 15.9990 0 17284 CL 1 PET C3 CTL2 -0.050000 12.0110 0 17285 CL 1 PET H31 HAL2 0.090000 1.0080 0 17286 CL 1 PET H32 HAL2 0.090000 1.0080 0 17287 CL 2 PET CD1 CAP -0.115000 12.0110 0 17288 CL 2 PET HD1 HP 0.115000 1.0080 0 17289 CL 2 PET CE1 CAP -0.115000 12.0110 0 17290 CL 2 PET HE1 HP 0.115000 1.0080 0 17291 CL 2 PET CD2 CAP -0.115000 12.0110 0 17292 CL 2 PET HD2 HP 0.115000 1.0080 0 17293 CL 2 PET CE2 CAP -0.115000 12.0110 0 17294 CL 2 PET HE2 HP 0.115000 1.0080 0 17295 CL 2 PET CG CAP 0.100000 12.0110 0 17296 CL 2 PET C1 CL 0.630000 12.0110 0 17297 CL 2 PET O11 OBL -0.520000 15.9990 0 17298 CL 2 PET O12 OSL -0.340000 15.9990 0 17299 CL 2 PET C3 CTL2 -0.050000 12.0110 0 17300 CL 2 PET H31 HAL2 0.090000 1.0080 0 17301 CL 2 PET H32 HAL2 0.090000 1.0080 0 17302 CL 2 PET CZ CAP 0.100000 12.0110 0 17303 CL 2 PET C2 CL 0.630000 12.0110 0 17304 CL 2 PET O21 OBL -0.520000 15.9990 0 17305 CL 2 PET O22 OSL -0.340000 15.9990 0 17306 CL 2 PET C4 CTL2 -0.050000 12.0110 0 17307 CL 2 PET H41 HAL2 0.090000 1.0080 0 17308 CL 2 PET H42 HAL2 0.090000 1.0080 0 17309 CL 3 PET CD1 CAP -0.115000 12.0110 0 17310 CL 3 PET HD1 HP 0.115000 1.0080 0 17311 CL 3 PET CE1 CAP -0.115000 12.0110 0 17312 CL 3 PET HE1 HP 0.115000 1.0080 0 17313 CL 3 PET CD2 CAP -0.115000 12.0110 0 17314 CL 3 PET HD2 HP 0.115000 1.0080 0 17315 CL 3 PET CE2 CAP -0.115000 12.0110 0 17316 CL 3 PET HE2 HP 0.115000 1.0080 0 17317 CL 3 PET CG CAP 0.100000 12.0110 0 17318 CL 3 PET C1 CL 0.630000 12.0110 0 17319 CL 3 PET O11 OBL -0.520000 15.9990 0 17320 CL 3 PET O12 OSL -0.340000 15.9990 0 17321 CL 3 PET C3 CTL2 -0.050000 12.0110 0 17322 CL 3 PET H31 HAL2 0.090000 1.0080 0 17323 CL 3 PET H32 HAL2 0.090000 1.0080 0 17324 CL 3 PET CZ CAP 0.100000 12.0110 0 17325 CL 3 PET C2 CL 0.630000 12.0110 0 17326 CL 3 PET O21 OBL -0.520000 15.9990 0 17327 CL 3 PET O22 OSL -0.340000 15.9990 0 17328 CL 3 PET C4 CTL2 -0.050000 12.0110 0 17329 CL 3 PET H41 HAL2 0.090000 1.0080 0 17330 CL 3 PET H42 HAL2 0.090000 1.0080 0 17331 CL 4 PET CD1 CAP -0.115000 12.0110 0 17332 CL 4 PET HD1 HP 0.115000 1.0080 0 17333 CL 4 PET CE1 CAP -0.115000 12.0110 0 17334 CL 4 PET HE1 HP 0.115000 1.0080 0 17335 CL 4 PET CD2 CAP -0.115000 12.0110 0 17336 CL 4 PET HD2 HP 0.115000 1.0080 0 17337 CL 4 PET CE2 CAP -0.115000 12.0110 0 17338 CL 4 PET HE2 HP 0.115000 1.0080 0 17339 CL 4 PET CG CAP 0.100000 12.0110 0 17340 CL 4 PET C1 CL 0.630000 12.0110 0 17341 CL 4 PET O11 OBL -0.520000 15.9990 0 17342 CL 4 PET O12 OSL -0.340000 15.9990 0 17343 CL 4 PET C3 CTL2 -0.050000 12.0110 0 17344 CL 4 PET H31 HAL2 0.090000 1.0080 0 17345 CL 4 PET H32 HAL2 0.090000 1.0080 0 17346 CL 4 PET CZ CAP 0.100000 12.0110 0 17347 CL 4 PET C2 CL 0.630000 12.0110 0 17348 CL 4 PET O21 OBL -0.520000 15.9990 0 17349 CL 4 PET O22 OSL -0.340000 15.9990 0 17350 CL 4 PET C4 CTL2 -0.050000 12.0110 0 17351 CL 4 PET H41 HAL2 0.090000 1.0080 0 17352 CL 4 PET H42 HAL2 0.090000 1.0080 0 17353 CL 5 PET CD1 CAP -0.115000 12.0110 0 17354 CL 5 PET HD1 HP 0.115000 1.0080 0 17355 CL 5 PET CE1 CAP -0.115000 12.0110 0 17356 CL 5 PET HE1 HP 0.115000 1.0080 0 17357 CL 5 PET CD2 CAP -0.115000 12.0110 0 17358 CL 5 PET HD2 HP 0.115000 1.0080 0 17359 CL 5 PET CE2 CAP -0.115000 12.0110 0 17360 CL 5 PET HE2 HP 0.115000 1.0080 0 17361 CL 5 PET CG CAP 0.100000 12.0110 0 17362 CL 5 PET C1 CL 0.630000 12.0110 0 17363 CL 5 PET O11 OBL -0.520000 15.9990 0 17364 CL 5 PET O12 OSL -0.340000 15.9990 0 17365 CL 5 PET C3 CTL2 -0.050000 12.0110 0 17366 CL 5 PET H31 HAL2 0.090000 1.0080 0 17367 CL 5 PET H32 HAL2 0.090000 1.0080 0 17368 CL 5 PET CZ CAP 0.100000 12.0110 0 17369 CL 5 PET C2 CL 0.630000 12.0110 0 17370 CL 5 PET O21 OBL -0.520000 15.9990 0 17371 CL 5 PET O22 OSL -0.340000 15.9990 0 17372 CL 5 PET C4 CTL2 -0.050000 12.0110 0 17373 CL 5 PET H41 HAL2 0.090000 1.0080 0 17374 CL 5 PET H42 HAL2 0.090000 1.0080 0 17375 CL 6 PET CD1 CAP -0.115000 12.0110 0 17376 CL 6 PET HD1 HP 0.115000 1.0080 0 17377 CL 6 PET CE1 CAP -0.115000 12.0110 0 17378 CL 6 PET HE1 HP 0.115000 1.0080 0 17379 CL 6 PET CD2 CAP -0.115000 12.0110 0 17380 CL 6 PET HD2 HP 0.115000 1.0080 0 17381 CL 6 PET CE2 CAP -0.115000 12.0110 0 17382 CL 6 PET HE2 HP 0.115000 1.0080 0 17383 CL 6 PET CG CAP 0.100000 12.0110 0 17384 CL 6 PET C1 CL 0.630000 12.0110 0 17385 CL 6 PET O11 OBL -0.520000 15.9990 0 17386 CL 6 PET O12 OSL -0.340000 15.9990 0 17387 CL 6 PET C3 CTL2 -0.050000 12.0110 0 17388 CL 6 PET H31 HAL2 0.090000 1.0080 0 17389 CL 6 PET H32 HAL2 0.090000 1.0080 0 17390 CL 6 PET CZ CAP 0.100000 12.0110 0 17391 CL 6 PET C2 CL 0.630000 12.0110 0 17392 CL 6 PET O21 OBL -0.520000 15.9990 0 17393 CL 6 PET O22 OSL -0.340000 15.9990 0 17394 CL 6 PET C4 CTL2 -0.050000 12.0110 0 17395 CL 6 PET H41 HAL2 0.090000 1.0080 0 17396 CL 6 PET H42 HAL2 0.090000 1.0080 0 17397 CL 7 PET CD1 CAP -0.115000 12.0110 0 17398 CL 7 PET HD1 HP 0.115000 1.0080 0 17399 CL 7 PET CE1 CAP -0.115000 12.0110 0 17400 CL 7 PET HE1 HP 0.115000 1.0080 0 17401 CL 7 PET CD2 CAP -0.115000 12.0110 0 17402 CL 7 PET HD2 HP 0.115000 1.0080 0 17403 CL 7 PET CE2 CAP -0.115000 12.0110 0 17404 CL 7 PET HE2 HP 0.115000 1.0080 0 17405 CL 7 PET CG CAP 0.100000 12.0110 0 17406 CL 7 PET C1 CL 0.630000 12.0110 0 17407 CL 7 PET O11 OBL -0.520000 15.9990 0 17408 CL 7 PET O12 OSL -0.340000 15.9990 0 17409 CL 7 PET C3 CTL2 -0.050000 12.0110 0 17410 CL 7 PET H31 HAL2 0.090000 1.0080 0 17411 CL 7 PET H32 HAL2 0.090000 1.0080 0 17412 CL 7 PET CZ CAP 0.100000 12.0110 0 17413 CL 7 PET C2 CL 0.630000 12.0110 0 17414 CL 7 PET O21 OBL -0.520000 15.9990 0 17415 CL 7 PET O22 OSL -0.340000 15.9990 0 17416 CL 7 PET C4 CTL2 -0.050000 12.0110 0 17417 CL 7 PET H41 HAL2 0.090000 1.0080 0 17418 CL 7 PET H42 HAL2 0.090000 1.0080 0 17419 CL 8 PET CD1 CAP -0.115000 12.0110 0 17420 CL 8 PET HD1 HP 0.115000 1.0080 0 17421 CL 8 PET CE1 CAP -0.115000 12.0110 0 17422 CL 8 PET HE1 HP 0.115000 1.0080 0 17423 CL 8 PET CD2 CAP -0.115000 12.0110 0 17424 CL 8 PET HD2 HP 0.115000 1.0080 0 17425 CL 8 PET CE2 CAP -0.115000 12.0110 0 17426 CL 8 PET HE2 HP 0.115000 1.0080 0 17427 CL 8 PET CG CAP 0.100000 12.0110 0 17428 CL 8 PET C1 CL 0.630000 12.0110 0 17429 CL 8 PET O11 OBL -0.520000 15.9990 0 17430 CL 8 PET O12 OSL -0.340000 15.9990 0 17431 CL 8 PET C3 CTL2 -0.050000 12.0110 0 17432 CL 8 PET H31 HAL2 0.090000 1.0080 0 17433 CL 8 PET H32 HAL2 0.090000 1.0080 0 17434 CL 8 PET CZ CAP 0.100000 12.0110 0 17435 CL 8 PET C2 CL 0.630000 12.0110 0 17436 CL 8 PET O21 OBL -0.520000 15.9990 0 17437 CL 8 PET O22 OSL -0.340000 15.9990 0 17438 CL 8 PET C4 CTL2 -0.050000 12.0110 0 17439 CL 8 PET H41 HAL2 0.090000 1.0080 0 17440 CL 8 PET H42 HAL2 0.090000 1.0080 0 17441 CL 9 PET C1 CD 0.750000 12.0110 0 17442 CL 9 PET O11 OB -0.550000 15.9990 0 17443 CL 9 PET O12 OH1 -0.610000 15.9990 0 17444 CL 9 PET CG CAP -0.030000 12.0110 0 17445 CL 9 PET H12 H 0.440000 1.0080 0 17446 CL 9 PET CD1 CAP -0.115000 12.0110 0 17447 CL 9 PET HD1 HP 0.115000 1.0080 0 17448 CL 9 PET CE1 CAP -0.115000 12.0110 0 17449 CL 9 PET HE1 HP 0.115000 1.0080 0 17450 CL 9 PET CD2 CAP -0.115000 12.0110 0 17451 CL 9 PET HD2 HP 0.115000 1.0080 0 17452 CL 9 PET CE2 CAP -0.115000 12.0110 0 17453 CL 9 PET HE2 HP 0.115000 1.0080 0 17454 CL 9 PET CZ CAP 0.100000 12.0110 0 17455 CL 9 PET C2 CL 0.630000 12.0110 0 17456 CL 9 PET O21 OBL -0.520000 15.9990 0 17457 CL 9 PET O22 OSL -0.340000 15.9990 0 17458 CL 9 PET C4 CTL2 -0.050000 12.0110 0 17459 CL 9 PET H41 HAL2 0.090000 1.0080 0 17460 CL 9 PET H42 HAL2 0.090000 1.0080 0 17461 CM 1 PET C2 CD 0.750000 12.0110 0 17462 CM 1 PET O21 OB -0.550000 15.9990 0 17463 CM 1 PET O22 OH1 -0.610000 15.9990 0 17464 CM 1 PET CZ CAP -0.030000 12.0110 0 17465 CM 1 PET H22 H 0.440000 1.0080 0 17466 CM 1 PET CD1 CAP -0.115000 12.0110 0 17467 CM 1 PET HD1 HP 0.115000 1.0080 0 17468 CM 1 PET CE1 CAP -0.115000 12.0110 0 17469 CM 1 PET HE1 HP 0.115000 1.0080 0 17470 CM 1 PET CD2 CAP -0.115000 12.0110 0 17471 CM 1 PET HD2 HP 0.115000 1.0080 0 17472 CM 1 PET CE2 CAP -0.115000 12.0110 0 17473 CM 1 PET HE2 HP 0.115000 1.0080 0 17474 CM 1 PET CG CAP 0.100000 12.0110 0 17475 CM 1 PET C1 CL 0.630000 12.0110 0 17476 CM 1 PET O11 OBL -0.520000 15.9990 0 17477 CM 1 PET O12 OSL -0.340000 15.9990 0 17478 CM 1 PET C3 CTL2 -0.050000 12.0110 0 17479 CM 1 PET H31 HAL2 0.090000 1.0080 0 17480 CM 1 PET H32 HAL2 0.090000 1.0080 0 17481 CM 2 PET CD1 CAP -0.115000 12.0110 0 17482 CM 2 PET HD1 HP 0.115000 1.0080 0 17483 CM 2 PET CE1 CAP -0.115000 12.0110 0 17484 CM 2 PET HE1 HP 0.115000 1.0080 0 17485 CM 2 PET CD2 CAP -0.115000 12.0110 0 17486 CM 2 PET HD2 HP 0.115000 1.0080 0 17487 CM 2 PET CE2 CAP -0.115000 12.0110 0 17488 CM 2 PET HE2 HP 0.115000 1.0080 0 17489 CM 2 PET CG CAP 0.100000 12.0110 0 17490 CM 2 PET C1 CL 0.630000 12.0110 0 17491 CM 2 PET O11 OBL -0.520000 15.9990 0 17492 CM 2 PET O12 OSL -0.340000 15.9990 0 17493 CM 2 PET C3 CTL2 -0.050000 12.0110 0 17494 CM 2 PET H31 HAL2 0.090000 1.0080 0 17495 CM 2 PET H32 HAL2 0.090000 1.0080 0 17496 CM 2 PET CZ CAP 0.100000 12.0110 0 17497 CM 2 PET C2 CL 0.630000 12.0110 0 17498 CM 2 PET O21 OBL -0.520000 15.9990 0 17499 CM 2 PET O22 OSL -0.340000 15.9990 0 17500 CM 2 PET C4 CTL2 -0.050000 12.0110 0 17501 CM 2 PET H41 HAL2 0.090000 1.0080 0 17502 CM 2 PET H42 HAL2 0.090000 1.0080 0 17503 CM 3 PET CD1 CAP -0.115000 12.0110 0 17504 CM 3 PET HD1 HP 0.115000 1.0080 0 17505 CM 3 PET CE1 CAP -0.115000 12.0110 0 17506 CM 3 PET HE1 HP 0.115000 1.0080 0 17507 CM 3 PET CD2 CAP -0.115000 12.0110 0 17508 CM 3 PET HD2 HP 0.115000 1.0080 0 17509 CM 3 PET CE2 CAP -0.115000 12.0110 0 17510 CM 3 PET HE2 HP 0.115000 1.0080 0 17511 CM 3 PET CG CAP 0.100000 12.0110 0 17512 CM 3 PET C1 CL 0.630000 12.0110 0 17513 CM 3 PET O11 OBL -0.520000 15.9990 0 17514 CM 3 PET O12 OSL -0.340000 15.9990 0 17515 CM 3 PET C3 CTL2 -0.050000 12.0110 0 17516 CM 3 PET H31 HAL2 0.090000 1.0080 0 17517 CM 3 PET H32 HAL2 0.090000 1.0080 0 17518 CM 3 PET CZ CAP 0.100000 12.0110 0 17519 CM 3 PET C2 CL 0.630000 12.0110 0 17520 CM 3 PET O21 OBL -0.520000 15.9990 0 17521 CM 3 PET O22 OSL -0.340000 15.9990 0 17522 CM 3 PET C4 CTL2 -0.050000 12.0110 0 17523 CM 3 PET H41 HAL2 0.090000 1.0080 0 17524 CM 3 PET H42 HAL2 0.090000 1.0080 0 17525 CM 4 PET CD1 CAP -0.115000 12.0110 0 17526 CM 4 PET HD1 HP 0.115000 1.0080 0 17527 CM 4 PET CE1 CAP -0.115000 12.0110 0 17528 CM 4 PET HE1 HP 0.115000 1.0080 0 17529 CM 4 PET CD2 CAP -0.115000 12.0110 0 17530 CM 4 PET HD2 HP 0.115000 1.0080 0 17531 CM 4 PET CE2 CAP -0.115000 12.0110 0 17532 CM 4 PET HE2 HP 0.115000 1.0080 0 17533 CM 4 PET CG CAP 0.100000 12.0110 0 17534 CM 4 PET C1 CL 0.630000 12.0110 0 17535 CM 4 PET O11 OBL -0.520000 15.9990 0 17536 CM 4 PET O12 OSL -0.340000 15.9990 0 17537 CM 4 PET C3 CTL2 -0.050000 12.0110 0 17538 CM 4 PET H31 HAL2 0.090000 1.0080 0 17539 CM 4 PET H32 HAL2 0.090000 1.0080 0 17540 CM 4 PET CZ CAP 0.100000 12.0110 0 17541 CM 4 PET C2 CL 0.630000 12.0110 0 17542 CM 4 PET O21 OBL -0.520000 15.9990 0 17543 CM 4 PET O22 OSL -0.340000 15.9990 0 17544 CM 4 PET C4 CTL2 -0.050000 12.0110 0 17545 CM 4 PET H41 HAL2 0.090000 1.0080 0 17546 CM 4 PET H42 HAL2 0.090000 1.0080 0 17547 CM 5 PET CD1 CAP -0.115000 12.0110 0 17548 CM 5 PET HD1 HP 0.115000 1.0080 0 17549 CM 5 PET CE1 CAP -0.115000 12.0110 0 17550 CM 5 PET HE1 HP 0.115000 1.0080 0 17551 CM 5 PET CD2 CAP -0.115000 12.0110 0 17552 CM 5 PET HD2 HP 0.115000 1.0080 0 17553 CM 5 PET CE2 CAP -0.115000 12.0110 0 17554 CM 5 PET HE2 HP 0.115000 1.0080 0 17555 CM 5 PET CG CAP 0.100000 12.0110 0 17556 CM 5 PET C1 CL 0.630000 12.0110 0 17557 CM 5 PET O11 OBL -0.520000 15.9990 0 17558 CM 5 PET O12 OSL -0.340000 15.9990 0 17559 CM 5 PET C3 CTL2 -0.050000 12.0110 0 17560 CM 5 PET H31 HAL2 0.090000 1.0080 0 17561 CM 5 PET H32 HAL2 0.090000 1.0080 0 17562 CM 5 PET CZ CAP 0.100000 12.0110 0 17563 CM 5 PET C2 CL 0.630000 12.0110 0 17564 CM 5 PET O21 OBL -0.520000 15.9990 0 17565 CM 5 PET O22 OSL -0.340000 15.9990 0 17566 CM 5 PET C4 CTL2 -0.050000 12.0110 0 17567 CM 5 PET H41 HAL2 0.090000 1.0080 0 17568 CM 5 PET H42 HAL2 0.090000 1.0080 0 17569 CM 6 PET CD1 CAP -0.115000 12.0110 0 17570 CM 6 PET HD1 HP 0.115000 1.0080 0 17571 CM 6 PET CE1 CAP -0.115000 12.0110 0 17572 CM 6 PET HE1 HP 0.115000 1.0080 0 17573 CM 6 PET CD2 CAP -0.115000 12.0110 0 17574 CM 6 PET HD2 HP 0.115000 1.0080 0 17575 CM 6 PET CE2 CAP -0.115000 12.0110 0 17576 CM 6 PET HE2 HP 0.115000 1.0080 0 17577 CM 6 PET CG CAP 0.100000 12.0110 0 17578 CM 6 PET C1 CL 0.630000 12.0110 0 17579 CM 6 PET O11 OBL -0.520000 15.9990 0 17580 CM 6 PET O12 OSL -0.340000 15.9990 0 17581 CM 6 PET C3 CTL2 -0.050000 12.0110 0 17582 CM 6 PET H31 HAL2 0.090000 1.0080 0 17583 CM 6 PET H32 HAL2 0.090000 1.0080 0 17584 CM 6 PET CZ CAP 0.100000 12.0110 0 17585 CM 6 PET C2 CL 0.630000 12.0110 0 17586 CM 6 PET O21 OBL -0.520000 15.9990 0 17587 CM 6 PET O22 OSL -0.340000 15.9990 0 17588 CM 6 PET C4 CTL2 -0.050000 12.0110 0 17589 CM 6 PET H41 HAL2 0.090000 1.0080 0 17590 CM 6 PET H42 HAL2 0.090000 1.0080 0 17591 CM 7 PET CD1 CAP -0.115000 12.0110 0 17592 CM 7 PET HD1 HP 0.115000 1.0080 0 17593 CM 7 PET CE1 CAP -0.115000 12.0110 0 17594 CM 7 PET HE1 HP 0.115000 1.0080 0 17595 CM 7 PET CD2 CAP -0.115000 12.0110 0 17596 CM 7 PET HD2 HP 0.115000 1.0080 0 17597 CM 7 PET CE2 CAP -0.115000 12.0110 0 17598 CM 7 PET HE2 HP 0.115000 1.0080 0 17599 CM 7 PET CG CAP 0.100000 12.0110 0 17600 CM 7 PET C1 CL 0.630000 12.0110 0 17601 CM 7 PET O11 OBL -0.520000 15.9990 0 17602 CM 7 PET O12 OSL -0.340000 15.9990 0 17603 CM 7 PET C3 CTL2 -0.050000 12.0110 0 17604 CM 7 PET H31 HAL2 0.090000 1.0080 0 17605 CM 7 PET H32 HAL2 0.090000 1.0080 0 17606 CM 7 PET CZ CAP 0.100000 12.0110 0 17607 CM 7 PET C2 CL 0.630000 12.0110 0 17608 CM 7 PET O21 OBL -0.520000 15.9990 0 17609 CM 7 PET O22 OSL -0.340000 15.9990 0 17610 CM 7 PET C4 CTL2 -0.050000 12.0110 0 17611 CM 7 PET H41 HAL2 0.090000 1.0080 0 17612 CM 7 PET H42 HAL2 0.090000 1.0080 0 17613 CM 8 PET CD1 CAP -0.115000 12.0110 0 17614 CM 8 PET HD1 HP 0.115000 1.0080 0 17615 CM 8 PET CE1 CAP -0.115000 12.0110 0 17616 CM 8 PET HE1 HP 0.115000 1.0080 0 17617 CM 8 PET CD2 CAP -0.115000 12.0110 0 17618 CM 8 PET HD2 HP 0.115000 1.0080 0 17619 CM 8 PET CE2 CAP -0.115000 12.0110 0 17620 CM 8 PET HE2 HP 0.115000 1.0080 0 17621 CM 8 PET CG CAP 0.100000 12.0110 0 17622 CM 8 PET C1 CL 0.630000 12.0110 0 17623 CM 8 PET O11 OBL -0.520000 15.9990 0 17624 CM 8 PET O12 OSL -0.340000 15.9990 0 17625 CM 8 PET C3 CTL2 -0.050000 12.0110 0 17626 CM 8 PET H31 HAL2 0.090000 1.0080 0 17627 CM 8 PET H32 HAL2 0.090000 1.0080 0 17628 CM 8 PET CZ CAP 0.100000 12.0110 0 17629 CM 8 PET C2 CL 0.630000 12.0110 0 17630 CM 8 PET O21 OBL -0.520000 15.9990 0 17631 CM 8 PET O22 OSL -0.340000 15.9990 0 17632 CM 8 PET C4 CTL2 -0.050000 12.0110 0 17633 CM 8 PET H41 HAL2 0.090000 1.0080 0 17634 CM 8 PET H42 HAL2 0.090000 1.0080 0 17635 CM 9 PET C1 CD 0.750000 12.0110 0 17636 CM 9 PET O11 OB -0.550000 15.9990 0 17637 CM 9 PET O12 OH1 -0.610000 15.9990 0 17638 CM 9 PET CG CAP -0.030000 12.0110 0 17639 CM 9 PET H12 H 0.440000 1.0080 0 17640 CM 9 PET CD1 CAP -0.115000 12.0110 0 17641 CM 9 PET HD1 HP 0.115000 1.0080 0 17642 CM 9 PET CE1 CAP -0.115000 12.0110 0 17643 CM 9 PET HE1 HP 0.115000 1.0080 0 17644 CM 9 PET CD2 CAP -0.115000 12.0110 0 17645 CM 9 PET HD2 HP 0.115000 1.0080 0 17646 CM 9 PET CE2 CAP -0.115000 12.0110 0 17647 CM 9 PET HE2 HP 0.115000 1.0080 0 17648 CM 9 PET CZ CAP 0.100000 12.0110 0 17649 CM 9 PET C2 CL 0.630000 12.0110 0 17650 CM 9 PET O21 OBL -0.520000 15.9990 0 17651 CM 9 PET O22 OSL -0.340000 15.9990 0 17652 CM 9 PET C4 CTL2 -0.050000 12.0110 0 17653 CM 9 PET H41 HAL2 0.090000 1.0080 0 17654 CM 9 PET H42 HAL2 0.090000 1.0080 0 17655 CN 1 PET C2 CD 0.750000 12.0110 0 17656 CN 1 PET O21 OB -0.550000 15.9990 0 17657 CN 1 PET O22 OH1 -0.610000 15.9990 0 17658 CN 1 PET CZ CAP -0.030000 12.0110 0 17659 CN 1 PET H22 H 0.440000 1.0080 0 17660 CN 1 PET CD1 CAP -0.115000 12.0110 0 17661 CN 1 PET HD1 HP 0.115000 1.0080 0 17662 CN 1 PET CE1 CAP -0.115000 12.0110 0 17663 CN 1 PET HE1 HP 0.115000 1.0080 0 17664 CN 1 PET CD2 CAP -0.115000 12.0110 0 17665 CN 1 PET HD2 HP 0.115000 1.0080 0 17666 CN 1 PET CE2 CAP -0.115000 12.0110 0 17667 CN 1 PET HE2 HP 0.115000 1.0080 0 17668 CN 1 PET CG CAP 0.100000 12.0110 0 17669 CN 1 PET C1 CL 0.630000 12.0110 0 17670 CN 1 PET O11 OBL -0.520000 15.9990 0 17671 CN 1 PET O12 OSL -0.340000 15.9990 0 17672 CN 1 PET C3 CTL2 -0.050000 12.0110 0 17673 CN 1 PET H31 HAL2 0.090000 1.0080 0 17674 CN 1 PET H32 HAL2 0.090000 1.0080 0 17675 CN 2 PET CD1 CAP -0.115000 12.0110 0 17676 CN 2 PET HD1 HP 0.115000 1.0080 0 17677 CN 2 PET CE1 CAP -0.115000 12.0110 0 17678 CN 2 PET HE1 HP 0.115000 1.0080 0 17679 CN 2 PET CD2 CAP -0.115000 12.0110 0 17680 CN 2 PET HD2 HP 0.115000 1.0080 0 17681 CN 2 PET CE2 CAP -0.115000 12.0110 0 17682 CN 2 PET HE2 HP 0.115000 1.0080 0 17683 CN 2 PET CG CAP 0.100000 12.0110 0 17684 CN 2 PET C1 CL 0.630000 12.0110 0 17685 CN 2 PET O11 OBL -0.520000 15.9990 0 17686 CN 2 PET O12 OSL -0.340000 15.9990 0 17687 CN 2 PET C3 CTL2 -0.050000 12.0110 0 17688 CN 2 PET H31 HAL2 0.090000 1.0080 0 17689 CN 2 PET H32 HAL2 0.090000 1.0080 0 17690 CN 2 PET CZ CAP 0.100000 12.0110 0 17691 CN 2 PET C2 CL 0.630000 12.0110 0 17692 CN 2 PET O21 OBL -0.520000 15.9990 0 17693 CN 2 PET O22 OSL -0.340000 15.9990 0 17694 CN 2 PET C4 CTL2 -0.050000 12.0110 0 17695 CN 2 PET H41 HAL2 0.090000 1.0080 0 17696 CN 2 PET H42 HAL2 0.090000 1.0080 0 17697 CN 3 PET CD1 CAP -0.115000 12.0110 0 17698 CN 3 PET HD1 HP 0.115000 1.0080 0 17699 CN 3 PET CE1 CAP -0.115000 12.0110 0 17700 CN 3 PET HE1 HP 0.115000 1.0080 0 17701 CN 3 PET CD2 CAP -0.115000 12.0110 0 17702 CN 3 PET HD2 HP 0.115000 1.0080 0 17703 CN 3 PET CE2 CAP -0.115000 12.0110 0 17704 CN 3 PET HE2 HP 0.115000 1.0080 0 17705 CN 3 PET CG CAP 0.100000 12.0110 0 17706 CN 3 PET C1 CL 0.630000 12.0110 0 17707 CN 3 PET O11 OBL -0.520000 15.9990 0 17708 CN 3 PET O12 OSL -0.340000 15.9990 0 17709 CN 3 PET C3 CTL2 -0.050000 12.0110 0 17710 CN 3 PET H31 HAL2 0.090000 1.0080 0 17711 CN 3 PET H32 HAL2 0.090000 1.0080 0 17712 CN 3 PET CZ CAP 0.100000 12.0110 0 17713 CN 3 PET C2 CL 0.630000 12.0110 0 17714 CN 3 PET O21 OBL -0.520000 15.9990 0 17715 CN 3 PET O22 OSL -0.340000 15.9990 0 17716 CN 3 PET C4 CTL2 -0.050000 12.0110 0 17717 CN 3 PET H41 HAL2 0.090000 1.0080 0 17718 CN 3 PET H42 HAL2 0.090000 1.0080 0 17719 CN 4 PET CD1 CAP -0.115000 12.0110 0 17720 CN 4 PET HD1 HP 0.115000 1.0080 0 17721 CN 4 PET CE1 CAP -0.115000 12.0110 0 17722 CN 4 PET HE1 HP 0.115000 1.0080 0 17723 CN 4 PET CD2 CAP -0.115000 12.0110 0 17724 CN 4 PET HD2 HP 0.115000 1.0080 0 17725 CN 4 PET CE2 CAP -0.115000 12.0110 0 17726 CN 4 PET HE2 HP 0.115000 1.0080 0 17727 CN 4 PET CG CAP 0.100000 12.0110 0 17728 CN 4 PET C1 CL 0.630000 12.0110 0 17729 CN 4 PET O11 OBL -0.520000 15.9990 0 17730 CN 4 PET O12 OSL -0.340000 15.9990 0 17731 CN 4 PET C3 CTL2 -0.050000 12.0110 0 17732 CN 4 PET H31 HAL2 0.090000 1.0080 0 17733 CN 4 PET H32 HAL2 0.090000 1.0080 0 17734 CN 4 PET CZ CAP 0.100000 12.0110 0 17735 CN 4 PET C2 CL 0.630000 12.0110 0 17736 CN 4 PET O21 OBL -0.520000 15.9990 0 17737 CN 4 PET O22 OSL -0.340000 15.9990 0 17738 CN 4 PET C4 CTL2 -0.050000 12.0110 0 17739 CN 4 PET H41 HAL2 0.090000 1.0080 0 17740 CN 4 PET H42 HAL2 0.090000 1.0080 0 17741 CN 5 PET CD1 CAP -0.115000 12.0110 0 17742 CN 5 PET HD1 HP 0.115000 1.0080 0 17743 CN 5 PET CE1 CAP -0.115000 12.0110 0 17744 CN 5 PET HE1 HP 0.115000 1.0080 0 17745 CN 5 PET CD2 CAP -0.115000 12.0110 0 17746 CN 5 PET HD2 HP 0.115000 1.0080 0 17747 CN 5 PET CE2 CAP -0.115000 12.0110 0 17748 CN 5 PET HE2 HP 0.115000 1.0080 0 17749 CN 5 PET CG CAP 0.100000 12.0110 0 17750 CN 5 PET C1 CL 0.630000 12.0110 0 17751 CN 5 PET O11 OBL -0.520000 15.9990 0 17752 CN 5 PET O12 OSL -0.340000 15.9990 0 17753 CN 5 PET C3 CTL2 -0.050000 12.0110 0 17754 CN 5 PET H31 HAL2 0.090000 1.0080 0 17755 CN 5 PET H32 HAL2 0.090000 1.0080 0 17756 CN 5 PET CZ CAP 0.100000 12.0110 0 17757 CN 5 PET C2 CL 0.630000 12.0110 0 17758 CN 5 PET O21 OBL -0.520000 15.9990 0 17759 CN 5 PET O22 OSL -0.340000 15.9990 0 17760 CN 5 PET C4 CTL2 -0.050000 12.0110 0 17761 CN 5 PET H41 HAL2 0.090000 1.0080 0 17762 CN 5 PET H42 HAL2 0.090000 1.0080 0 17763 CN 6 PET CD1 CAP -0.115000 12.0110 0 17764 CN 6 PET HD1 HP 0.115000 1.0080 0 17765 CN 6 PET CE1 CAP -0.115000 12.0110 0 17766 CN 6 PET HE1 HP 0.115000 1.0080 0 17767 CN 6 PET CD2 CAP -0.115000 12.0110 0 17768 CN 6 PET HD2 HP 0.115000 1.0080 0 17769 CN 6 PET CE2 CAP -0.115000 12.0110 0 17770 CN 6 PET HE2 HP 0.115000 1.0080 0 17771 CN 6 PET CG CAP 0.100000 12.0110 0 17772 CN 6 PET C1 CL 0.630000 12.0110 0 17773 CN 6 PET O11 OBL -0.520000 15.9990 0 17774 CN 6 PET O12 OSL -0.340000 15.9990 0 17775 CN 6 PET C3 CTL2 -0.050000 12.0110 0 17776 CN 6 PET H31 HAL2 0.090000 1.0080 0 17777 CN 6 PET H32 HAL2 0.090000 1.0080 0 17778 CN 6 PET CZ CAP 0.100000 12.0110 0 17779 CN 6 PET C2 CL 0.630000 12.0110 0 17780 CN 6 PET O21 OBL -0.520000 15.9990 0 17781 CN 6 PET O22 OSL -0.340000 15.9990 0 17782 CN 6 PET C4 CTL2 -0.050000 12.0110 0 17783 CN 6 PET H41 HAL2 0.090000 1.0080 0 17784 CN 6 PET H42 HAL2 0.090000 1.0080 0 17785 CN 7 PET CD1 CAP -0.115000 12.0110 0 17786 CN 7 PET HD1 HP 0.115000 1.0080 0 17787 CN 7 PET CE1 CAP -0.115000 12.0110 0 17788 CN 7 PET HE1 HP 0.115000 1.0080 0 17789 CN 7 PET CD2 CAP -0.115000 12.0110 0 17790 CN 7 PET HD2 HP 0.115000 1.0080 0 17791 CN 7 PET CE2 CAP -0.115000 12.0110 0 17792 CN 7 PET HE2 HP 0.115000 1.0080 0 17793 CN 7 PET CG CAP 0.100000 12.0110 0 17794 CN 7 PET C1 CL 0.630000 12.0110 0 17795 CN 7 PET O11 OBL -0.520000 15.9990 0 17796 CN 7 PET O12 OSL -0.340000 15.9990 0 17797 CN 7 PET C3 CTL2 -0.050000 12.0110 0 17798 CN 7 PET H31 HAL2 0.090000 1.0080 0 17799 CN 7 PET H32 HAL2 0.090000 1.0080 0 17800 CN 7 PET CZ CAP 0.100000 12.0110 0 17801 CN 7 PET C2 CL 0.630000 12.0110 0 17802 CN 7 PET O21 OBL -0.520000 15.9990 0 17803 CN 7 PET O22 OSL -0.340000 15.9990 0 17804 CN 7 PET C4 CTL2 -0.050000 12.0110 0 17805 CN 7 PET H41 HAL2 0.090000 1.0080 0 17806 CN 7 PET H42 HAL2 0.090000 1.0080 0 17807 CN 8 PET CD1 CAP -0.115000 12.0110 0 17808 CN 8 PET HD1 HP 0.115000 1.0080 0 17809 CN 8 PET CE1 CAP -0.115000 12.0110 0 17810 CN 8 PET HE1 HP 0.115000 1.0080 0 17811 CN 8 PET CD2 CAP -0.115000 12.0110 0 17812 CN 8 PET HD2 HP 0.115000 1.0080 0 17813 CN 8 PET CE2 CAP -0.115000 12.0110 0 17814 CN 8 PET HE2 HP 0.115000 1.0080 0 17815 CN 8 PET CG CAP 0.100000 12.0110 0 17816 CN 8 PET C1 CL 0.630000 12.0110 0 17817 CN 8 PET O11 OBL -0.520000 15.9990 0 17818 CN 8 PET O12 OSL -0.340000 15.9990 0 17819 CN 8 PET C3 CTL2 -0.050000 12.0110 0 17820 CN 8 PET H31 HAL2 0.090000 1.0080 0 17821 CN 8 PET H32 HAL2 0.090000 1.0080 0 17822 CN 8 PET CZ CAP 0.100000 12.0110 0 17823 CN 8 PET C2 CL 0.630000 12.0110 0 17824 CN 8 PET O21 OBL -0.520000 15.9990 0 17825 CN 8 PET O22 OSL -0.340000 15.9990 0 17826 CN 8 PET C4 CTL2 -0.050000 12.0110 0 17827 CN 8 PET H41 HAL2 0.090000 1.0080 0 17828 CN 8 PET H42 HAL2 0.090000 1.0080 0 17829 CN 9 PET C1 CD 0.750000 12.0110 0 17830 CN 9 PET O11 OB -0.550000 15.9990 0 17831 CN 9 PET O12 OH1 -0.610000 15.9990 0 17832 CN 9 PET CG CAP -0.030000 12.0110 0 17833 CN 9 PET H12 H 0.440000 1.0080 0 17834 CN 9 PET CD1 CAP -0.115000 12.0110 0 17835 CN 9 PET HD1 HP 0.115000 1.0080 0 17836 CN 9 PET CE1 CAP -0.115000 12.0110 0 17837 CN 9 PET HE1 HP 0.115000 1.0080 0 17838 CN 9 PET CD2 CAP -0.115000 12.0110 0 17839 CN 9 PET HD2 HP 0.115000 1.0080 0 17840 CN 9 PET CE2 CAP -0.115000 12.0110 0 17841 CN 9 PET HE2 HP 0.115000 1.0080 0 17842 CN 9 PET CZ CAP 0.100000 12.0110 0 17843 CN 9 PET C2 CL 0.630000 12.0110 0 17844 CN 9 PET O21 OBL -0.520000 15.9990 0 17845 CN 9 PET O22 OSL -0.340000 15.9990 0 17846 CN 9 PET C4 CTL2 -0.050000 12.0110 0 17847 CN 9 PET H41 HAL2 0.090000 1.0080 0 17848 CN 9 PET H42 HAL2 0.090000 1.0080 0 17849 CO 1 PET C2 CD 0.750000 12.0110 0 17850 CO 1 PET O21 OB -0.550000 15.9990 0 17851 CO 1 PET O22 OH1 -0.610000 15.9990 0 17852 CO 1 PET CZ CAP -0.030000 12.0110 0 17853 CO 1 PET H22 H 0.440000 1.0080 0 17854 CO 1 PET CD1 CAP -0.115000 12.0110 0 17855 CO 1 PET HD1 HP 0.115000 1.0080 0 17856 CO 1 PET CE1 CAP -0.115000 12.0110 0 17857 CO 1 PET HE1 HP 0.115000 1.0080 0 17858 CO 1 PET CD2 CAP -0.115000 12.0110 0 17859 CO 1 PET HD2 HP 0.115000 1.0080 0 17860 CO 1 PET CE2 CAP -0.115000 12.0110 0 17861 CO 1 PET HE2 HP 0.115000 1.0080 0 17862 CO 1 PET CG CAP 0.100000 12.0110 0 17863 CO 1 PET C1 CL 0.630000 12.0110 0 17864 CO 1 PET O11 OBL -0.520000 15.9990 0 17865 CO 1 PET O12 OSL -0.340000 15.9990 0 17866 CO 1 PET C3 CTL2 -0.050000 12.0110 0 17867 CO 1 PET H31 HAL2 0.090000 1.0080 0 17868 CO 1 PET H32 HAL2 0.090000 1.0080 0 17869 CO 2 PET CD1 CAP -0.115000 12.0110 0 17870 CO 2 PET HD1 HP 0.115000 1.0080 0 17871 CO 2 PET CE1 CAP -0.115000 12.0110 0 17872 CO 2 PET HE1 HP 0.115000 1.0080 0 17873 CO 2 PET CD2 CAP -0.115000 12.0110 0 17874 CO 2 PET HD2 HP 0.115000 1.0080 0 17875 CO 2 PET CE2 CAP -0.115000 12.0110 0 17876 CO 2 PET HE2 HP 0.115000 1.0080 0 17877 CO 2 PET CG CAP 0.100000 12.0110 0 17878 CO 2 PET C1 CL 0.630000 12.0110 0 17879 CO 2 PET O11 OBL -0.520000 15.9990 0 17880 CO 2 PET O12 OSL -0.340000 15.9990 0 17881 CO 2 PET C3 CTL2 -0.050000 12.0110 0 17882 CO 2 PET H31 HAL2 0.090000 1.0080 0 17883 CO 2 PET H32 HAL2 0.090000 1.0080 0 17884 CO 2 PET CZ CAP 0.100000 12.0110 0 17885 CO 2 PET C2 CL 0.630000 12.0110 0 17886 CO 2 PET O21 OBL -0.520000 15.9990 0 17887 CO 2 PET O22 OSL -0.340000 15.9990 0 17888 CO 2 PET C4 CTL2 -0.050000 12.0110 0 17889 CO 2 PET H41 HAL2 0.090000 1.0080 0 17890 CO 2 PET H42 HAL2 0.090000 1.0080 0 17891 CO 3 PET CD1 CAP -0.115000 12.0110 0 17892 CO 3 PET HD1 HP 0.115000 1.0080 0 17893 CO 3 PET CE1 CAP -0.115000 12.0110 0 17894 CO 3 PET HE1 HP 0.115000 1.0080 0 17895 CO 3 PET CD2 CAP -0.115000 12.0110 0 17896 CO 3 PET HD2 HP 0.115000 1.0080 0 17897 CO 3 PET CE2 CAP -0.115000 12.0110 0 17898 CO 3 PET HE2 HP 0.115000 1.0080 0 17899 CO 3 PET CG CAP 0.100000 12.0110 0 17900 CO 3 PET C1 CL 0.630000 12.0110 0 17901 CO 3 PET O11 OBL -0.520000 15.9990 0 17902 CO 3 PET O12 OSL -0.340000 15.9990 0 17903 CO 3 PET C3 CTL2 -0.050000 12.0110 0 17904 CO 3 PET H31 HAL2 0.090000 1.0080 0 17905 CO 3 PET H32 HAL2 0.090000 1.0080 0 17906 CO 3 PET CZ CAP 0.100000 12.0110 0 17907 CO 3 PET C2 CL 0.630000 12.0110 0 17908 CO 3 PET O21 OBL -0.520000 15.9990 0 17909 CO 3 PET O22 OSL -0.340000 15.9990 0 17910 CO 3 PET C4 CTL2 -0.050000 12.0110 0 17911 CO 3 PET H41 HAL2 0.090000 1.0080 0 17912 CO 3 PET H42 HAL2 0.090000 1.0080 0 17913 CO 4 PET CD1 CAP -0.115000 12.0110 0 17914 CO 4 PET HD1 HP 0.115000 1.0080 0 17915 CO 4 PET CE1 CAP -0.115000 12.0110 0 17916 CO 4 PET HE1 HP 0.115000 1.0080 0 17917 CO 4 PET CD2 CAP -0.115000 12.0110 0 17918 CO 4 PET HD2 HP 0.115000 1.0080 0 17919 CO 4 PET CE2 CAP -0.115000 12.0110 0 17920 CO 4 PET HE2 HP 0.115000 1.0080 0 17921 CO 4 PET CG CAP 0.100000 12.0110 0 17922 CO 4 PET C1 CL 0.630000 12.0110 0 17923 CO 4 PET O11 OBL -0.520000 15.9990 0 17924 CO 4 PET O12 OSL -0.340000 15.9990 0 17925 CO 4 PET C3 CTL2 -0.050000 12.0110 0 17926 CO 4 PET H31 HAL2 0.090000 1.0080 0 17927 CO 4 PET H32 HAL2 0.090000 1.0080 0 17928 CO 4 PET CZ CAP 0.100000 12.0110 0 17929 CO 4 PET C2 CL 0.630000 12.0110 0 17930 CO 4 PET O21 OBL -0.520000 15.9990 0 17931 CO 4 PET O22 OSL -0.340000 15.9990 0 17932 CO 4 PET C4 CTL2 -0.050000 12.0110 0 17933 CO 4 PET H41 HAL2 0.090000 1.0080 0 17934 CO 4 PET H42 HAL2 0.090000 1.0080 0 17935 CO 5 PET CD1 CAP -0.115000 12.0110 0 17936 CO 5 PET HD1 HP 0.115000 1.0080 0 17937 CO 5 PET CE1 CAP -0.115000 12.0110 0 17938 CO 5 PET HE1 HP 0.115000 1.0080 0 17939 CO 5 PET CD2 CAP -0.115000 12.0110 0 17940 CO 5 PET HD2 HP 0.115000 1.0080 0 17941 CO 5 PET CE2 CAP -0.115000 12.0110 0 17942 CO 5 PET HE2 HP 0.115000 1.0080 0 17943 CO 5 PET CG CAP 0.100000 12.0110 0 17944 CO 5 PET C1 CL 0.630000 12.0110 0 17945 CO 5 PET O11 OBL -0.520000 15.9990 0 17946 CO 5 PET O12 OSL -0.340000 15.9990 0 17947 CO 5 PET C3 CTL2 -0.050000 12.0110 0 17948 CO 5 PET H31 HAL2 0.090000 1.0080 0 17949 CO 5 PET H32 HAL2 0.090000 1.0080 0 17950 CO 5 PET CZ CAP 0.100000 12.0110 0 17951 CO 5 PET C2 CL 0.630000 12.0110 0 17952 CO 5 PET O21 OBL -0.520000 15.9990 0 17953 CO 5 PET O22 OSL -0.340000 15.9990 0 17954 CO 5 PET C4 CTL2 -0.050000 12.0110 0 17955 CO 5 PET H41 HAL2 0.090000 1.0080 0 17956 CO 5 PET H42 HAL2 0.090000 1.0080 0 17957 CO 6 PET CD1 CAP -0.115000 12.0110 0 17958 CO 6 PET HD1 HP 0.115000 1.0080 0 17959 CO 6 PET CE1 CAP -0.115000 12.0110 0 17960 CO 6 PET HE1 HP 0.115000 1.0080 0 17961 CO 6 PET CD2 CAP -0.115000 12.0110 0 17962 CO 6 PET HD2 HP 0.115000 1.0080 0 17963 CO 6 PET CE2 CAP -0.115000 12.0110 0 17964 CO 6 PET HE2 HP 0.115000 1.0080 0 17965 CO 6 PET CG CAP 0.100000 12.0110 0 17966 CO 6 PET C1 CL 0.630000 12.0110 0 17967 CO 6 PET O11 OBL -0.520000 15.9990 0 17968 CO 6 PET O12 OSL -0.340000 15.9990 0 17969 CO 6 PET C3 CTL2 -0.050000 12.0110 0 17970 CO 6 PET H31 HAL2 0.090000 1.0080 0 17971 CO 6 PET H32 HAL2 0.090000 1.0080 0 17972 CO 6 PET CZ CAP 0.100000 12.0110 0 17973 CO 6 PET C2 CL 0.630000 12.0110 0 17974 CO 6 PET O21 OBL -0.520000 15.9990 0 17975 CO 6 PET O22 OSL -0.340000 15.9990 0 17976 CO 6 PET C4 CTL2 -0.050000 12.0110 0 17977 CO 6 PET H41 HAL2 0.090000 1.0080 0 17978 CO 6 PET H42 HAL2 0.090000 1.0080 0 17979 CO 7 PET CD1 CAP -0.115000 12.0110 0 17980 CO 7 PET HD1 HP 0.115000 1.0080 0 17981 CO 7 PET CE1 CAP -0.115000 12.0110 0 17982 CO 7 PET HE1 HP 0.115000 1.0080 0 17983 CO 7 PET CD2 CAP -0.115000 12.0110 0 17984 CO 7 PET HD2 HP 0.115000 1.0080 0 17985 CO 7 PET CE2 CAP -0.115000 12.0110 0 17986 CO 7 PET HE2 HP 0.115000 1.0080 0 17987 CO 7 PET CG CAP 0.100000 12.0110 0 17988 CO 7 PET C1 CL 0.630000 12.0110 0 17989 CO 7 PET O11 OBL -0.520000 15.9990 0 17990 CO 7 PET O12 OSL -0.340000 15.9990 0 17991 CO 7 PET C3 CTL2 -0.050000 12.0110 0 17992 CO 7 PET H31 HAL2 0.090000 1.0080 0 17993 CO 7 PET H32 HAL2 0.090000 1.0080 0 17994 CO 7 PET CZ CAP 0.100000 12.0110 0 17995 CO 7 PET C2 CL 0.630000 12.0110 0 17996 CO 7 PET O21 OBL -0.520000 15.9990 0 17997 CO 7 PET O22 OSL -0.340000 15.9990 0 17998 CO 7 PET C4 CTL2 -0.050000 12.0110 0 17999 CO 7 PET H41 HAL2 0.090000 1.0080 0 18000 CO 7 PET H42 HAL2 0.090000 1.0080 0 18001 CO 8 PET CD1 CAP -0.115000 12.0110 0 18002 CO 8 PET HD1 HP 0.115000 1.0080 0 18003 CO 8 PET CE1 CAP -0.115000 12.0110 0 18004 CO 8 PET HE1 HP 0.115000 1.0080 0 18005 CO 8 PET CD2 CAP -0.115000 12.0110 0 18006 CO 8 PET HD2 HP 0.115000 1.0080 0 18007 CO 8 PET CE2 CAP -0.115000 12.0110 0 18008 CO 8 PET HE2 HP 0.115000 1.0080 0 18009 CO 8 PET CG CAP 0.100000 12.0110 0 18010 CO 8 PET C1 CL 0.630000 12.0110 0 18011 CO 8 PET O11 OBL -0.520000 15.9990 0 18012 CO 8 PET O12 OSL -0.340000 15.9990 0 18013 CO 8 PET C3 CTL2 -0.050000 12.0110 0 18014 CO 8 PET H31 HAL2 0.090000 1.0080 0 18015 CO 8 PET H32 HAL2 0.090000 1.0080 0 18016 CO 8 PET CZ CAP 0.100000 12.0110 0 18017 CO 8 PET C2 CL 0.630000 12.0110 0 18018 CO 8 PET O21 OBL -0.520000 15.9990 0 18019 CO 8 PET O22 OSL -0.340000 15.9990 0 18020 CO 8 PET C4 CTL2 -0.050000 12.0110 0 18021 CO 8 PET H41 HAL2 0.090000 1.0080 0 18022 CO 8 PET H42 HAL2 0.090000 1.0080 0 18023 CO 9 PET C1 CD 0.750000 12.0110 0 18024 CO 9 PET O11 OB -0.550000 15.9990 0 18025 CO 9 PET O12 OH1 -0.610000 15.9990 0 18026 CO 9 PET CG CAP -0.030000 12.0110 0 18027 CO 9 PET H12 H 0.440000 1.0080 0 18028 CO 9 PET CD1 CAP -0.115000 12.0110 0 18029 CO 9 PET HD1 HP 0.115000 1.0080 0 18030 CO 9 PET CE1 CAP -0.115000 12.0110 0 18031 CO 9 PET HE1 HP 0.115000 1.0080 0 18032 CO 9 PET CD2 CAP -0.115000 12.0110 0 18033 CO 9 PET HD2 HP 0.115000 1.0080 0 18034 CO 9 PET CE2 CAP -0.115000 12.0110 0 18035 CO 9 PET HE2 HP 0.115000 1.0080 0 18036 CO 9 PET CZ CAP 0.100000 12.0110 0 18037 CO 9 PET C2 CL 0.630000 12.0110 0 18038 CO 9 PET O21 OBL -0.520000 15.9990 0 18039 CO 9 PET O22 OSL -0.340000 15.9990 0 18040 CO 9 PET C4 CTL2 -0.050000 12.0110 0 18041 CO 9 PET H41 HAL2 0.090000 1.0080 0 18042 CO 9 PET H42 HAL2 0.090000 1.0080 0 18043 CP 1 PET C2 CD 0.750000 12.0110 0 18044 CP 1 PET O21 OB -0.550000 15.9990 0 18045 CP 1 PET O22 OH1 -0.610000 15.9990 0 18046 CP 1 PET CZ CAP -0.030000 12.0110 0 18047 CP 1 PET H22 H 0.440000 1.0080 0 18048 CP 1 PET CD1 CAP -0.115000 12.0110 0 18049 CP 1 PET HD1 HP 0.115000 1.0080 0 18050 CP 1 PET CE1 CAP -0.115000 12.0110 0 18051 CP 1 PET HE1 HP 0.115000 1.0080 0 18052 CP 1 PET CD2 CAP -0.115000 12.0110 0 18053 CP 1 PET HD2 HP 0.115000 1.0080 0 18054 CP 1 PET CE2 CAP -0.115000 12.0110 0 18055 CP 1 PET HE2 HP 0.115000 1.0080 0 18056 CP 1 PET CG CAP 0.100000 12.0110 0 18057 CP 1 PET C1 CL 0.630000 12.0110 0 18058 CP 1 PET O11 OBL -0.520000 15.9990 0 18059 CP 1 PET O12 OSL -0.340000 15.9990 0 18060 CP 1 PET C3 CTL2 -0.050000 12.0110 0 18061 CP 1 PET H31 HAL2 0.090000 1.0080 0 18062 CP 1 PET H32 HAL2 0.090000 1.0080 0 18063 CP 2 PET CD1 CAP -0.115000 12.0110 0 18064 CP 2 PET HD1 HP 0.115000 1.0080 0 18065 CP 2 PET CE1 CAP -0.115000 12.0110 0 18066 CP 2 PET HE1 HP 0.115000 1.0080 0 18067 CP 2 PET CD2 CAP -0.115000 12.0110 0 18068 CP 2 PET HD2 HP 0.115000 1.0080 0 18069 CP 2 PET CE2 CAP -0.115000 12.0110 0 18070 CP 2 PET HE2 HP 0.115000 1.0080 0 18071 CP 2 PET CG CAP 0.100000 12.0110 0 18072 CP 2 PET C1 CL 0.630000 12.0110 0 18073 CP 2 PET O11 OBL -0.520000 15.9990 0 18074 CP 2 PET O12 OSL -0.340000 15.9990 0 18075 CP 2 PET C3 CTL2 -0.050000 12.0110 0 18076 CP 2 PET H31 HAL2 0.090000 1.0080 0 18077 CP 2 PET H32 HAL2 0.090000 1.0080 0 18078 CP 2 PET CZ CAP 0.100000 12.0110 0 18079 CP 2 PET C2 CL 0.630000 12.0110 0 18080 CP 2 PET O21 OBL -0.520000 15.9990 0 18081 CP 2 PET O22 OSL -0.340000 15.9990 0 18082 CP 2 PET C4 CTL2 -0.050000 12.0110 0 18083 CP 2 PET H41 HAL2 0.090000 1.0080 0 18084 CP 2 PET H42 HAL2 0.090000 1.0080 0 18085 CP 3 PET CD1 CAP -0.115000 12.0110 0 18086 CP 3 PET HD1 HP 0.115000 1.0080 0 18087 CP 3 PET CE1 CAP -0.115000 12.0110 0 18088 CP 3 PET HE1 HP 0.115000 1.0080 0 18089 CP 3 PET CD2 CAP -0.115000 12.0110 0 18090 CP 3 PET HD2 HP 0.115000 1.0080 0 18091 CP 3 PET CE2 CAP -0.115000 12.0110 0 18092 CP 3 PET HE2 HP 0.115000 1.0080 0 18093 CP 3 PET CG CAP 0.100000 12.0110 0 18094 CP 3 PET C1 CL 0.630000 12.0110 0 18095 CP 3 PET O11 OBL -0.520000 15.9990 0 18096 CP 3 PET O12 OSL -0.340000 15.9990 0 18097 CP 3 PET C3 CTL2 -0.050000 12.0110 0 18098 CP 3 PET H31 HAL2 0.090000 1.0080 0 18099 CP 3 PET H32 HAL2 0.090000 1.0080 0 18100 CP 3 PET CZ CAP 0.100000 12.0110 0 18101 CP 3 PET C2 CL 0.630000 12.0110 0 18102 CP 3 PET O21 OBL -0.520000 15.9990 0 18103 CP 3 PET O22 OSL -0.340000 15.9990 0 18104 CP 3 PET C4 CTL2 -0.050000 12.0110 0 18105 CP 3 PET H41 HAL2 0.090000 1.0080 0 18106 CP 3 PET H42 HAL2 0.090000 1.0080 0 18107 CP 4 PET CD1 CAP -0.115000 12.0110 0 18108 CP 4 PET HD1 HP 0.115000 1.0080 0 18109 CP 4 PET CE1 CAP -0.115000 12.0110 0 18110 CP 4 PET HE1 HP 0.115000 1.0080 0 18111 CP 4 PET CD2 CAP -0.115000 12.0110 0 18112 CP 4 PET HD2 HP 0.115000 1.0080 0 18113 CP 4 PET CE2 CAP -0.115000 12.0110 0 18114 CP 4 PET HE2 HP 0.115000 1.0080 0 18115 CP 4 PET CG CAP 0.100000 12.0110 0 18116 CP 4 PET C1 CL 0.630000 12.0110 0 18117 CP 4 PET O11 OBL -0.520000 15.9990 0 18118 CP 4 PET O12 OSL -0.340000 15.9990 0 18119 CP 4 PET C3 CTL2 -0.050000 12.0110 0 18120 CP 4 PET H31 HAL2 0.090000 1.0080 0 18121 CP 4 PET H32 HAL2 0.090000 1.0080 0 18122 CP 4 PET CZ CAP 0.100000 12.0110 0 18123 CP 4 PET C2 CL 0.630000 12.0110 0 18124 CP 4 PET O21 OBL -0.520000 15.9990 0 18125 CP 4 PET O22 OSL -0.340000 15.9990 0 18126 CP 4 PET C4 CTL2 -0.050000 12.0110 0 18127 CP 4 PET H41 HAL2 0.090000 1.0080 0 18128 CP 4 PET H42 HAL2 0.090000 1.0080 0 18129 CP 5 PET CD1 CAP -0.115000 12.0110 0 18130 CP 5 PET HD1 HP 0.115000 1.0080 0 18131 CP 5 PET CE1 CAP -0.115000 12.0110 0 18132 CP 5 PET HE1 HP 0.115000 1.0080 0 18133 CP 5 PET CD2 CAP -0.115000 12.0110 0 18134 CP 5 PET HD2 HP 0.115000 1.0080 0 18135 CP 5 PET CE2 CAP -0.115000 12.0110 0 18136 CP 5 PET HE2 HP 0.115000 1.0080 0 18137 CP 5 PET CG CAP 0.100000 12.0110 0 18138 CP 5 PET C1 CL 0.630000 12.0110 0 18139 CP 5 PET O11 OBL -0.520000 15.9990 0 18140 CP 5 PET O12 OSL -0.340000 15.9990 0 18141 CP 5 PET C3 CTL2 -0.050000 12.0110 0 18142 CP 5 PET H31 HAL2 0.090000 1.0080 0 18143 CP 5 PET H32 HAL2 0.090000 1.0080 0 18144 CP 5 PET CZ CAP 0.100000 12.0110 0 18145 CP 5 PET C2 CL 0.630000 12.0110 0 18146 CP 5 PET O21 OBL -0.520000 15.9990 0 18147 CP 5 PET O22 OSL -0.340000 15.9990 0 18148 CP 5 PET C4 CTL2 -0.050000 12.0110 0 18149 CP 5 PET H41 HAL2 0.090000 1.0080 0 18150 CP 5 PET H42 HAL2 0.090000 1.0080 0 18151 CP 6 PET CD1 CAP -0.115000 12.0110 0 18152 CP 6 PET HD1 HP 0.115000 1.0080 0 18153 CP 6 PET CE1 CAP -0.115000 12.0110 0 18154 CP 6 PET HE1 HP 0.115000 1.0080 0 18155 CP 6 PET CD2 CAP -0.115000 12.0110 0 18156 CP 6 PET HD2 HP 0.115000 1.0080 0 18157 CP 6 PET CE2 CAP -0.115000 12.0110 0 18158 CP 6 PET HE2 HP 0.115000 1.0080 0 18159 CP 6 PET CG CAP 0.100000 12.0110 0 18160 CP 6 PET C1 CL 0.630000 12.0110 0 18161 CP 6 PET O11 OBL -0.520000 15.9990 0 18162 CP 6 PET O12 OSL -0.340000 15.9990 0 18163 CP 6 PET C3 CTL2 -0.050000 12.0110 0 18164 CP 6 PET H31 HAL2 0.090000 1.0080 0 18165 CP 6 PET H32 HAL2 0.090000 1.0080 0 18166 CP 6 PET CZ CAP 0.100000 12.0110 0 18167 CP 6 PET C2 CL 0.630000 12.0110 0 18168 CP 6 PET O21 OBL -0.520000 15.9990 0 18169 CP 6 PET O22 OSL -0.340000 15.9990 0 18170 CP 6 PET C4 CTL2 -0.050000 12.0110 0 18171 CP 6 PET H41 HAL2 0.090000 1.0080 0 18172 CP 6 PET H42 HAL2 0.090000 1.0080 0 18173 CP 7 PET CD1 CAP -0.115000 12.0110 0 18174 CP 7 PET HD1 HP 0.115000 1.0080 0 18175 CP 7 PET CE1 CAP -0.115000 12.0110 0 18176 CP 7 PET HE1 HP 0.115000 1.0080 0 18177 CP 7 PET CD2 CAP -0.115000 12.0110 0 18178 CP 7 PET HD2 HP 0.115000 1.0080 0 18179 CP 7 PET CE2 CAP -0.115000 12.0110 0 18180 CP 7 PET HE2 HP 0.115000 1.0080 0 18181 CP 7 PET CG CAP 0.100000 12.0110 0 18182 CP 7 PET C1 CL 0.630000 12.0110 0 18183 CP 7 PET O11 OBL -0.520000 15.9990 0 18184 CP 7 PET O12 OSL -0.340000 15.9990 0 18185 CP 7 PET C3 CTL2 -0.050000 12.0110 0 18186 CP 7 PET H31 HAL2 0.090000 1.0080 0 18187 CP 7 PET H32 HAL2 0.090000 1.0080 0 18188 CP 7 PET CZ CAP 0.100000 12.0110 0 18189 CP 7 PET C2 CL 0.630000 12.0110 0 18190 CP 7 PET O21 OBL -0.520000 15.9990 0 18191 CP 7 PET O22 OSL -0.340000 15.9990 0 18192 CP 7 PET C4 CTL2 -0.050000 12.0110 0 18193 CP 7 PET H41 HAL2 0.090000 1.0080 0 18194 CP 7 PET H42 HAL2 0.090000 1.0080 0 18195 CP 8 PET CD1 CAP -0.115000 12.0110 0 18196 CP 8 PET HD1 HP 0.115000 1.0080 0 18197 CP 8 PET CE1 CAP -0.115000 12.0110 0 18198 CP 8 PET HE1 HP 0.115000 1.0080 0 18199 CP 8 PET CD2 CAP -0.115000 12.0110 0 18200 CP 8 PET HD2 HP 0.115000 1.0080 0 18201 CP 8 PET CE2 CAP -0.115000 12.0110 0 18202 CP 8 PET HE2 HP 0.115000 1.0080 0 18203 CP 8 PET CG CAP 0.100000 12.0110 0 18204 CP 8 PET C1 CL 0.630000 12.0110 0 18205 CP 8 PET O11 OBL -0.520000 15.9990 0 18206 CP 8 PET O12 OSL -0.340000 15.9990 0 18207 CP 8 PET C3 CTL2 -0.050000 12.0110 0 18208 CP 8 PET H31 HAL2 0.090000 1.0080 0 18209 CP 8 PET H32 HAL2 0.090000 1.0080 0 18210 CP 8 PET CZ CAP 0.100000 12.0110 0 18211 CP 8 PET C2 CL 0.630000 12.0110 0 18212 CP 8 PET O21 OBL -0.520000 15.9990 0 18213 CP 8 PET O22 OSL -0.340000 15.9990 0 18214 CP 8 PET C4 CTL2 -0.050000 12.0110 0 18215 CP 8 PET H41 HAL2 0.090000 1.0080 0 18216 CP 8 PET H42 HAL2 0.090000 1.0080 0 18217 CP 9 PET C1 CD 0.750000 12.0110 0 18218 CP 9 PET O11 OB -0.550000 15.9990 0 18219 CP 9 PET O12 OH1 -0.610000 15.9990 0 18220 CP 9 PET CG CAP -0.030000 12.0110 0 18221 CP 9 PET H12 H 0.440000 1.0080 0 18222 CP 9 PET CD1 CAP -0.115000 12.0110 0 18223 CP 9 PET HD1 HP 0.115000 1.0080 0 18224 CP 9 PET CE1 CAP -0.115000 12.0110 0 18225 CP 9 PET HE1 HP 0.115000 1.0080 0 18226 CP 9 PET CD2 CAP -0.115000 12.0110 0 18227 CP 9 PET HD2 HP 0.115000 1.0080 0 18228 CP 9 PET CE2 CAP -0.115000 12.0110 0 18229 CP 9 PET HE2 HP 0.115000 1.0080 0 18230 CP 9 PET CZ CAP 0.100000 12.0110 0 18231 CP 9 PET C2 CL 0.630000 12.0110 0 18232 CP 9 PET O21 OBL -0.520000 15.9990 0 18233 CP 9 PET O22 OSL -0.340000 15.9990 0 18234 CP 9 PET C4 CTL2 -0.050000 12.0110 0 18235 CP 9 PET H41 HAL2 0.090000 1.0080 0 18236 CP 9 PET H42 HAL2 0.090000 1.0080 0 18237 CQ 1 PET C2 CD 0.750000 12.0110 0 18238 CQ 1 PET O21 OB -0.550000 15.9990 0 18239 CQ 1 PET O22 OH1 -0.610000 15.9990 0 18240 CQ 1 PET CZ CAP -0.030000 12.0110 0 18241 CQ 1 PET H22 H 0.440000 1.0080 0 18242 CQ 1 PET CD1 CAP -0.115000 12.0110 0 18243 CQ 1 PET HD1 HP 0.115000 1.0080 0 18244 CQ 1 PET CE1 CAP -0.115000 12.0110 0 18245 CQ 1 PET HE1 HP 0.115000 1.0080 0 18246 CQ 1 PET CD2 CAP -0.115000 12.0110 0 18247 CQ 1 PET HD2 HP 0.115000 1.0080 0 18248 CQ 1 PET CE2 CAP -0.115000 12.0110 0 18249 CQ 1 PET HE2 HP 0.115000 1.0080 0 18250 CQ 1 PET CG CAP 0.100000 12.0110 0 18251 CQ 1 PET C1 CL 0.630000 12.0110 0 18252 CQ 1 PET O11 OBL -0.520000 15.9990 0 18253 CQ 1 PET O12 OSL -0.340000 15.9990 0 18254 CQ 1 PET C3 CTL2 -0.050000 12.0110 0 18255 CQ 1 PET H31 HAL2 0.090000 1.0080 0 18256 CQ 1 PET H32 HAL2 0.090000 1.0080 0 18257 CQ 2 PET CD1 CAP -0.115000 12.0110 0 18258 CQ 2 PET HD1 HP 0.115000 1.0080 0 18259 CQ 2 PET CE1 CAP -0.115000 12.0110 0 18260 CQ 2 PET HE1 HP 0.115000 1.0080 0 18261 CQ 2 PET CD2 CAP -0.115000 12.0110 0 18262 CQ 2 PET HD2 HP 0.115000 1.0080 0 18263 CQ 2 PET CE2 CAP -0.115000 12.0110 0 18264 CQ 2 PET HE2 HP 0.115000 1.0080 0 18265 CQ 2 PET CG CAP 0.100000 12.0110 0 18266 CQ 2 PET C1 CL 0.630000 12.0110 0 18267 CQ 2 PET O11 OBL -0.520000 15.9990 0 18268 CQ 2 PET O12 OSL -0.340000 15.9990 0 18269 CQ 2 PET C3 CTL2 -0.050000 12.0110 0 18270 CQ 2 PET H31 HAL2 0.090000 1.0080 0 18271 CQ 2 PET H32 HAL2 0.090000 1.0080 0 18272 CQ 2 PET CZ CAP 0.100000 12.0110 0 18273 CQ 2 PET C2 CL 0.630000 12.0110 0 18274 CQ 2 PET O21 OBL -0.520000 15.9990 0 18275 CQ 2 PET O22 OSL -0.340000 15.9990 0 18276 CQ 2 PET C4 CTL2 -0.050000 12.0110 0 18277 CQ 2 PET H41 HAL2 0.090000 1.0080 0 18278 CQ 2 PET H42 HAL2 0.090000 1.0080 0 18279 CQ 3 PET CD1 CAP -0.115000 12.0110 0 18280 CQ 3 PET HD1 HP 0.115000 1.0080 0 18281 CQ 3 PET CE1 CAP -0.115000 12.0110 0 18282 CQ 3 PET HE1 HP 0.115000 1.0080 0 18283 CQ 3 PET CD2 CAP -0.115000 12.0110 0 18284 CQ 3 PET HD2 HP 0.115000 1.0080 0 18285 CQ 3 PET CE2 CAP -0.115000 12.0110 0 18286 CQ 3 PET HE2 HP 0.115000 1.0080 0 18287 CQ 3 PET CG CAP 0.100000 12.0110 0 18288 CQ 3 PET C1 CL 0.630000 12.0110 0 18289 CQ 3 PET O11 OBL -0.520000 15.9990 0 18290 CQ 3 PET O12 OSL -0.340000 15.9990 0 18291 CQ 3 PET C3 CTL2 -0.050000 12.0110 0 18292 CQ 3 PET H31 HAL2 0.090000 1.0080 0 18293 CQ 3 PET H32 HAL2 0.090000 1.0080 0 18294 CQ 3 PET CZ CAP 0.100000 12.0110 0 18295 CQ 3 PET C2 CL 0.630000 12.0110 0 18296 CQ 3 PET O21 OBL -0.520000 15.9990 0 18297 CQ 3 PET O22 OSL -0.340000 15.9990 0 18298 CQ 3 PET C4 CTL2 -0.050000 12.0110 0 18299 CQ 3 PET H41 HAL2 0.090000 1.0080 0 18300 CQ 3 PET H42 HAL2 0.090000 1.0080 0 18301 CQ 4 PET CD1 CAP -0.115000 12.0110 0 18302 CQ 4 PET HD1 HP 0.115000 1.0080 0 18303 CQ 4 PET CE1 CAP -0.115000 12.0110 0 18304 CQ 4 PET HE1 HP 0.115000 1.0080 0 18305 CQ 4 PET CD2 CAP -0.115000 12.0110 0 18306 CQ 4 PET HD2 HP 0.115000 1.0080 0 18307 CQ 4 PET CE2 CAP -0.115000 12.0110 0 18308 CQ 4 PET HE2 HP 0.115000 1.0080 0 18309 CQ 4 PET CG CAP 0.100000 12.0110 0 18310 CQ 4 PET C1 CL 0.630000 12.0110 0 18311 CQ 4 PET O11 OBL -0.520000 15.9990 0 18312 CQ 4 PET O12 OSL -0.340000 15.9990 0 18313 CQ 4 PET C3 CTL2 -0.050000 12.0110 0 18314 CQ 4 PET H31 HAL2 0.090000 1.0080 0 18315 CQ 4 PET H32 HAL2 0.090000 1.0080 0 18316 CQ 4 PET CZ CAP 0.100000 12.0110 0 18317 CQ 4 PET C2 CL 0.630000 12.0110 0 18318 CQ 4 PET O21 OBL -0.520000 15.9990 0 18319 CQ 4 PET O22 OSL -0.340000 15.9990 0 18320 CQ 4 PET C4 CTL2 -0.050000 12.0110 0 18321 CQ 4 PET H41 HAL2 0.090000 1.0080 0 18322 CQ 4 PET H42 HAL2 0.090000 1.0080 0 18323 CQ 5 PET CD1 CAP -0.115000 12.0110 0 18324 CQ 5 PET HD1 HP 0.115000 1.0080 0 18325 CQ 5 PET CE1 CAP -0.115000 12.0110 0 18326 CQ 5 PET HE1 HP 0.115000 1.0080 0 18327 CQ 5 PET CD2 CAP -0.115000 12.0110 0 18328 CQ 5 PET HD2 HP 0.115000 1.0080 0 18329 CQ 5 PET CE2 CAP -0.115000 12.0110 0 18330 CQ 5 PET HE2 HP 0.115000 1.0080 0 18331 CQ 5 PET CG CAP 0.100000 12.0110 0 18332 CQ 5 PET C1 CL 0.630000 12.0110 0 18333 CQ 5 PET O11 OBL -0.520000 15.9990 0 18334 CQ 5 PET O12 OSL -0.340000 15.9990 0 18335 CQ 5 PET C3 CTL2 -0.050000 12.0110 0 18336 CQ 5 PET H31 HAL2 0.090000 1.0080 0 18337 CQ 5 PET H32 HAL2 0.090000 1.0080 0 18338 CQ 5 PET CZ CAP 0.100000 12.0110 0 18339 CQ 5 PET C2 CL 0.630000 12.0110 0 18340 CQ 5 PET O21 OBL -0.520000 15.9990 0 18341 CQ 5 PET O22 OSL -0.340000 15.9990 0 18342 CQ 5 PET C4 CTL2 -0.050000 12.0110 0 18343 CQ 5 PET H41 HAL2 0.090000 1.0080 0 18344 CQ 5 PET H42 HAL2 0.090000 1.0080 0 18345 CQ 6 PET CD1 CAP -0.115000 12.0110 0 18346 CQ 6 PET HD1 HP 0.115000 1.0080 0 18347 CQ 6 PET CE1 CAP -0.115000 12.0110 0 18348 CQ 6 PET HE1 HP 0.115000 1.0080 0 18349 CQ 6 PET CD2 CAP -0.115000 12.0110 0 18350 CQ 6 PET HD2 HP 0.115000 1.0080 0 18351 CQ 6 PET CE2 CAP -0.115000 12.0110 0 18352 CQ 6 PET HE2 HP 0.115000 1.0080 0 18353 CQ 6 PET CG CAP 0.100000 12.0110 0 18354 CQ 6 PET C1 CL 0.630000 12.0110 0 18355 CQ 6 PET O11 OBL -0.520000 15.9990 0 18356 CQ 6 PET O12 OSL -0.340000 15.9990 0 18357 CQ 6 PET C3 CTL2 -0.050000 12.0110 0 18358 CQ 6 PET H31 HAL2 0.090000 1.0080 0 18359 CQ 6 PET H32 HAL2 0.090000 1.0080 0 18360 CQ 6 PET CZ CAP 0.100000 12.0110 0 18361 CQ 6 PET C2 CL 0.630000 12.0110 0 18362 CQ 6 PET O21 OBL -0.520000 15.9990 0 18363 CQ 6 PET O22 OSL -0.340000 15.9990 0 18364 CQ 6 PET C4 CTL2 -0.050000 12.0110 0 18365 CQ 6 PET H41 HAL2 0.090000 1.0080 0 18366 CQ 6 PET H42 HAL2 0.090000 1.0080 0 18367 CQ 7 PET CD1 CAP -0.115000 12.0110 0 18368 CQ 7 PET HD1 HP 0.115000 1.0080 0 18369 CQ 7 PET CE1 CAP -0.115000 12.0110 0 18370 CQ 7 PET HE1 HP 0.115000 1.0080 0 18371 CQ 7 PET CD2 CAP -0.115000 12.0110 0 18372 CQ 7 PET HD2 HP 0.115000 1.0080 0 18373 CQ 7 PET CE2 CAP -0.115000 12.0110 0 18374 CQ 7 PET HE2 HP 0.115000 1.0080 0 18375 CQ 7 PET CG CAP 0.100000 12.0110 0 18376 CQ 7 PET C1 CL 0.630000 12.0110 0 18377 CQ 7 PET O11 OBL -0.520000 15.9990 0 18378 CQ 7 PET O12 OSL -0.340000 15.9990 0 18379 CQ 7 PET C3 CTL2 -0.050000 12.0110 0 18380 CQ 7 PET H31 HAL2 0.090000 1.0080 0 18381 CQ 7 PET H32 HAL2 0.090000 1.0080 0 18382 CQ 7 PET CZ CAP 0.100000 12.0110 0 18383 CQ 7 PET C2 CL 0.630000 12.0110 0 18384 CQ 7 PET O21 OBL -0.520000 15.9990 0 18385 CQ 7 PET O22 OSL -0.340000 15.9990 0 18386 CQ 7 PET C4 CTL2 -0.050000 12.0110 0 18387 CQ 7 PET H41 HAL2 0.090000 1.0080 0 18388 CQ 7 PET H42 HAL2 0.090000 1.0080 0 18389 CQ 8 PET CD1 CAP -0.115000 12.0110 0 18390 CQ 8 PET HD1 HP 0.115000 1.0080 0 18391 CQ 8 PET CE1 CAP -0.115000 12.0110 0 18392 CQ 8 PET HE1 HP 0.115000 1.0080 0 18393 CQ 8 PET CD2 CAP -0.115000 12.0110 0 18394 CQ 8 PET HD2 HP 0.115000 1.0080 0 18395 CQ 8 PET CE2 CAP -0.115000 12.0110 0 18396 CQ 8 PET HE2 HP 0.115000 1.0080 0 18397 CQ 8 PET CG CAP 0.100000 12.0110 0 18398 CQ 8 PET C1 CL 0.630000 12.0110 0 18399 CQ 8 PET O11 OBL -0.520000 15.9990 0 18400 CQ 8 PET O12 OSL -0.340000 15.9990 0 18401 CQ 8 PET C3 CTL2 -0.050000 12.0110 0 18402 CQ 8 PET H31 HAL2 0.090000 1.0080 0 18403 CQ 8 PET H32 HAL2 0.090000 1.0080 0 18404 CQ 8 PET CZ CAP 0.100000 12.0110 0 18405 CQ 8 PET C2 CL 0.630000 12.0110 0 18406 CQ 8 PET O21 OBL -0.520000 15.9990 0 18407 CQ 8 PET O22 OSL -0.340000 15.9990 0 18408 CQ 8 PET C4 CTL2 -0.050000 12.0110 0 18409 CQ 8 PET H41 HAL2 0.090000 1.0080 0 18410 CQ 8 PET H42 HAL2 0.090000 1.0080 0 18411 CQ 9 PET C1 CD 0.750000 12.0110 0 18412 CQ 9 PET O11 OB -0.550000 15.9990 0 18413 CQ 9 PET O12 OH1 -0.610000 15.9990 0 18414 CQ 9 PET CG CAP -0.030000 12.0110 0 18415 CQ 9 PET H12 H 0.440000 1.0080 0 18416 CQ 9 PET CD1 CAP -0.115000 12.0110 0 18417 CQ 9 PET HD1 HP 0.115000 1.0080 0 18418 CQ 9 PET CE1 CAP -0.115000 12.0110 0 18419 CQ 9 PET HE1 HP 0.115000 1.0080 0 18420 CQ 9 PET CD2 CAP -0.115000 12.0110 0 18421 CQ 9 PET HD2 HP 0.115000 1.0080 0 18422 CQ 9 PET CE2 CAP -0.115000 12.0110 0 18423 CQ 9 PET HE2 HP 0.115000 1.0080 0 18424 CQ 9 PET CZ CAP 0.100000 12.0110 0 18425 CQ 9 PET C2 CL 0.630000 12.0110 0 18426 CQ 9 PET O21 OBL -0.520000 15.9990 0 18427 CQ 9 PET O22 OSL -0.340000 15.9990 0 18428 CQ 9 PET C4 CTL2 -0.050000 12.0110 0 18429 CQ 9 PET H41 HAL2 0.090000 1.0080 0 18430 CQ 9 PET H42 HAL2 0.090000 1.0080 0 18431 CR 1 PET C2 CD 0.750000 12.0110 0 18432 CR 1 PET O21 OB -0.550000 15.9990 0 18433 CR 1 PET O22 OH1 -0.610000 15.9990 0 18434 CR 1 PET CZ CAP -0.030000 12.0110 0 18435 CR 1 PET H22 H 0.440000 1.0080 0 18436 CR 1 PET CD1 CAP -0.115000 12.0110 0 18437 CR 1 PET HD1 HP 0.115000 1.0080 0 18438 CR 1 PET CE1 CAP -0.115000 12.0110 0 18439 CR 1 PET HE1 HP 0.115000 1.0080 0 18440 CR 1 PET CD2 CAP -0.115000 12.0110 0 18441 CR 1 PET HD2 HP 0.115000 1.0080 0 18442 CR 1 PET CE2 CAP -0.115000 12.0110 0 18443 CR 1 PET HE2 HP 0.115000 1.0080 0 18444 CR 1 PET CG CAP 0.100000 12.0110 0 18445 CR 1 PET C1 CL 0.630000 12.0110 0 18446 CR 1 PET O11 OBL -0.520000 15.9990 0 18447 CR 1 PET O12 OSL -0.340000 15.9990 0 18448 CR 1 PET C3 CTL2 -0.050000 12.0110 0 18449 CR 1 PET H31 HAL2 0.090000 1.0080 0 18450 CR 1 PET H32 HAL2 0.090000 1.0080 0 18451 CR 2 PET CD1 CAP -0.115000 12.0110 0 18452 CR 2 PET HD1 HP 0.115000 1.0080 0 18453 CR 2 PET CE1 CAP -0.115000 12.0110 0 18454 CR 2 PET HE1 HP 0.115000 1.0080 0 18455 CR 2 PET CD2 CAP -0.115000 12.0110 0 18456 CR 2 PET HD2 HP 0.115000 1.0080 0 18457 CR 2 PET CE2 CAP -0.115000 12.0110 0 18458 CR 2 PET HE2 HP 0.115000 1.0080 0 18459 CR 2 PET CG CAP 0.100000 12.0110 0 18460 CR 2 PET C1 CL 0.630000 12.0110 0 18461 CR 2 PET O11 OBL -0.520000 15.9990 0 18462 CR 2 PET O12 OSL -0.340000 15.9990 0 18463 CR 2 PET C3 CTL2 -0.050000 12.0110 0 18464 CR 2 PET H31 HAL2 0.090000 1.0080 0 18465 CR 2 PET H32 HAL2 0.090000 1.0080 0 18466 CR 2 PET CZ CAP 0.100000 12.0110 0 18467 CR 2 PET C2 CL 0.630000 12.0110 0 18468 CR 2 PET O21 OBL -0.520000 15.9990 0 18469 CR 2 PET O22 OSL -0.340000 15.9990 0 18470 CR 2 PET C4 CTL2 -0.050000 12.0110 0 18471 CR 2 PET H41 HAL2 0.090000 1.0080 0 18472 CR 2 PET H42 HAL2 0.090000 1.0080 0 18473 CR 3 PET CD1 CAP -0.115000 12.0110 0 18474 CR 3 PET HD1 HP 0.115000 1.0080 0 18475 CR 3 PET CE1 CAP -0.115000 12.0110 0 18476 CR 3 PET HE1 HP 0.115000 1.0080 0 18477 CR 3 PET CD2 CAP -0.115000 12.0110 0 18478 CR 3 PET HD2 HP 0.115000 1.0080 0 18479 CR 3 PET CE2 CAP -0.115000 12.0110 0 18480 CR 3 PET HE2 HP 0.115000 1.0080 0 18481 CR 3 PET CG CAP 0.100000 12.0110 0 18482 CR 3 PET C1 CL 0.630000 12.0110 0 18483 CR 3 PET O11 OBL -0.520000 15.9990 0 18484 CR 3 PET O12 OSL -0.340000 15.9990 0 18485 CR 3 PET C3 CTL2 -0.050000 12.0110 0 18486 CR 3 PET H31 HAL2 0.090000 1.0080 0 18487 CR 3 PET H32 HAL2 0.090000 1.0080 0 18488 CR 3 PET CZ CAP 0.100000 12.0110 0 18489 CR 3 PET C2 CL 0.630000 12.0110 0 18490 CR 3 PET O21 OBL -0.520000 15.9990 0 18491 CR 3 PET O22 OSL -0.340000 15.9990 0 18492 CR 3 PET C4 CTL2 -0.050000 12.0110 0 18493 CR 3 PET H41 HAL2 0.090000 1.0080 0 18494 CR 3 PET H42 HAL2 0.090000 1.0080 0 18495 CR 4 PET CD1 CAP -0.115000 12.0110 0 18496 CR 4 PET HD1 HP 0.115000 1.0080 0 18497 CR 4 PET CE1 CAP -0.115000 12.0110 0 18498 CR 4 PET HE1 HP 0.115000 1.0080 0 18499 CR 4 PET CD2 CAP -0.115000 12.0110 0 18500 CR 4 PET HD2 HP 0.115000 1.0080 0 18501 CR 4 PET CE2 CAP -0.115000 12.0110 0 18502 CR 4 PET HE2 HP 0.115000 1.0080 0 18503 CR 4 PET CG CAP 0.100000 12.0110 0 18504 CR 4 PET C1 CL 0.630000 12.0110 0 18505 CR 4 PET O11 OBL -0.520000 15.9990 0 18506 CR 4 PET O12 OSL -0.340000 15.9990 0 18507 CR 4 PET C3 CTL2 -0.050000 12.0110 0 18508 CR 4 PET H31 HAL2 0.090000 1.0080 0 18509 CR 4 PET H32 HAL2 0.090000 1.0080 0 18510 CR 4 PET CZ CAP 0.100000 12.0110 0 18511 CR 4 PET C2 CL 0.630000 12.0110 0 18512 CR 4 PET O21 OBL -0.520000 15.9990 0 18513 CR 4 PET O22 OSL -0.340000 15.9990 0 18514 CR 4 PET C4 CTL2 -0.050000 12.0110 0 18515 CR 4 PET H41 HAL2 0.090000 1.0080 0 18516 CR 4 PET H42 HAL2 0.090000 1.0080 0 18517 CR 5 PET CD1 CAP -0.115000 12.0110 0 18518 CR 5 PET HD1 HP 0.115000 1.0080 0 18519 CR 5 PET CE1 CAP -0.115000 12.0110 0 18520 CR 5 PET HE1 HP 0.115000 1.0080 0 18521 CR 5 PET CD2 CAP -0.115000 12.0110 0 18522 CR 5 PET HD2 HP 0.115000 1.0080 0 18523 CR 5 PET CE2 CAP -0.115000 12.0110 0 18524 CR 5 PET HE2 HP 0.115000 1.0080 0 18525 CR 5 PET CG CAP 0.100000 12.0110 0 18526 CR 5 PET C1 CL 0.630000 12.0110 0 18527 CR 5 PET O11 OBL -0.520000 15.9990 0 18528 CR 5 PET O12 OSL -0.340000 15.9990 0 18529 CR 5 PET C3 CTL2 -0.050000 12.0110 0 18530 CR 5 PET H31 HAL2 0.090000 1.0080 0 18531 CR 5 PET H32 HAL2 0.090000 1.0080 0 18532 CR 5 PET CZ CAP 0.100000 12.0110 0 18533 CR 5 PET C2 CL 0.630000 12.0110 0 18534 CR 5 PET O21 OBL -0.520000 15.9990 0 18535 CR 5 PET O22 OSL -0.340000 15.9990 0 18536 CR 5 PET C4 CTL2 -0.050000 12.0110 0 18537 CR 5 PET H41 HAL2 0.090000 1.0080 0 18538 CR 5 PET H42 HAL2 0.090000 1.0080 0 18539 CR 6 PET CD1 CAP -0.115000 12.0110 0 18540 CR 6 PET HD1 HP 0.115000 1.0080 0 18541 CR 6 PET CE1 CAP -0.115000 12.0110 0 18542 CR 6 PET HE1 HP 0.115000 1.0080 0 18543 CR 6 PET CD2 CAP -0.115000 12.0110 0 18544 CR 6 PET HD2 HP 0.115000 1.0080 0 18545 CR 6 PET CE2 CAP -0.115000 12.0110 0 18546 CR 6 PET HE2 HP 0.115000 1.0080 0 18547 CR 6 PET CG CAP 0.100000 12.0110 0 18548 CR 6 PET C1 CL 0.630000 12.0110 0 18549 CR 6 PET O11 OBL -0.520000 15.9990 0 18550 CR 6 PET O12 OSL -0.340000 15.9990 0 18551 CR 6 PET C3 CTL2 -0.050000 12.0110 0 18552 CR 6 PET H31 HAL2 0.090000 1.0080 0 18553 CR 6 PET H32 HAL2 0.090000 1.0080 0 18554 CR 6 PET CZ CAP 0.100000 12.0110 0 18555 CR 6 PET C2 CL 0.630000 12.0110 0 18556 CR 6 PET O21 OBL -0.520000 15.9990 0 18557 CR 6 PET O22 OSL -0.340000 15.9990 0 18558 CR 6 PET C4 CTL2 -0.050000 12.0110 0 18559 CR 6 PET H41 HAL2 0.090000 1.0080 0 18560 CR 6 PET H42 HAL2 0.090000 1.0080 0 18561 CR 7 PET CD1 CAP -0.115000 12.0110 0 18562 CR 7 PET HD1 HP 0.115000 1.0080 0 18563 CR 7 PET CE1 CAP -0.115000 12.0110 0 18564 CR 7 PET HE1 HP 0.115000 1.0080 0 18565 CR 7 PET CD2 CAP -0.115000 12.0110 0 18566 CR 7 PET HD2 HP 0.115000 1.0080 0 18567 CR 7 PET CE2 CAP -0.115000 12.0110 0 18568 CR 7 PET HE2 HP 0.115000 1.0080 0 18569 CR 7 PET CG CAP 0.100000 12.0110 0 18570 CR 7 PET C1 CL 0.630000 12.0110 0 18571 CR 7 PET O11 OBL -0.520000 15.9990 0 18572 CR 7 PET O12 OSL -0.340000 15.9990 0 18573 CR 7 PET C3 CTL2 -0.050000 12.0110 0 18574 CR 7 PET H31 HAL2 0.090000 1.0080 0 18575 CR 7 PET H32 HAL2 0.090000 1.0080 0 18576 CR 7 PET CZ CAP 0.100000 12.0110 0 18577 CR 7 PET C2 CL 0.630000 12.0110 0 18578 CR 7 PET O21 OBL -0.520000 15.9990 0 18579 CR 7 PET O22 OSL -0.340000 15.9990 0 18580 CR 7 PET C4 CTL2 -0.050000 12.0110 0 18581 CR 7 PET H41 HAL2 0.090000 1.0080 0 18582 CR 7 PET H42 HAL2 0.090000 1.0080 0 18583 CR 8 PET CD1 CAP -0.115000 12.0110 0 18584 CR 8 PET HD1 HP 0.115000 1.0080 0 18585 CR 8 PET CE1 CAP -0.115000 12.0110 0 18586 CR 8 PET HE1 HP 0.115000 1.0080 0 18587 CR 8 PET CD2 CAP -0.115000 12.0110 0 18588 CR 8 PET HD2 HP 0.115000 1.0080 0 18589 CR 8 PET CE2 CAP -0.115000 12.0110 0 18590 CR 8 PET HE2 HP 0.115000 1.0080 0 18591 CR 8 PET CG CAP 0.100000 12.0110 0 18592 CR 8 PET C1 CL 0.630000 12.0110 0 18593 CR 8 PET O11 OBL -0.520000 15.9990 0 18594 CR 8 PET O12 OSL -0.340000 15.9990 0 18595 CR 8 PET C3 CTL2 -0.050000 12.0110 0 18596 CR 8 PET H31 HAL2 0.090000 1.0080 0 18597 CR 8 PET H32 HAL2 0.090000 1.0080 0 18598 CR 8 PET CZ CAP 0.100000 12.0110 0 18599 CR 8 PET C2 CL 0.630000 12.0110 0 18600 CR 8 PET O21 OBL -0.520000 15.9990 0 18601 CR 8 PET O22 OSL -0.340000 15.9990 0 18602 CR 8 PET C4 CTL2 -0.050000 12.0110 0 18603 CR 8 PET H41 HAL2 0.090000 1.0080 0 18604 CR 8 PET H42 HAL2 0.090000 1.0080 0 18605 CR 9 PET C1 CD 0.750000 12.0110 0 18606 CR 9 PET O11 OB -0.550000 15.9990 0 18607 CR 9 PET O12 OH1 -0.610000 15.9990 0 18608 CR 9 PET CG CAP -0.030000 12.0110 0 18609 CR 9 PET H12 H 0.440000 1.0080 0 18610 CR 9 PET CD1 CAP -0.115000 12.0110 0 18611 CR 9 PET HD1 HP 0.115000 1.0080 0 18612 CR 9 PET CE1 CAP -0.115000 12.0110 0 18613 CR 9 PET HE1 HP 0.115000 1.0080 0 18614 CR 9 PET CD2 CAP -0.115000 12.0110 0 18615 CR 9 PET HD2 HP 0.115000 1.0080 0 18616 CR 9 PET CE2 CAP -0.115000 12.0110 0 18617 CR 9 PET HE2 HP 0.115000 1.0080 0 18618 CR 9 PET CZ CAP 0.100000 12.0110 0 18619 CR 9 PET C2 CL 0.630000 12.0110 0 18620 CR 9 PET O21 OBL -0.520000 15.9990 0 18621 CR 9 PET O22 OSL -0.340000 15.9990 0 18622 CR 9 PET C4 CTL2 -0.050000 12.0110 0 18623 CR 9 PET H41 HAL2 0.090000 1.0080 0 18624 CR 9 PET H42 HAL2 0.090000 1.0080 0 18625 CS 1 PET C2 CD 0.750000 12.0110 0 18626 CS 1 PET O21 OB -0.550000 15.9990 0 18627 CS 1 PET O22 OH1 -0.610000 15.9990 0 18628 CS 1 PET CZ CAP -0.030000 12.0110 0 18629 CS 1 PET H22 H 0.440000 1.0080 0 18630 CS 1 PET CD1 CAP -0.115000 12.0110 0 18631 CS 1 PET HD1 HP 0.115000 1.0080 0 18632 CS 1 PET CE1 CAP -0.115000 12.0110 0 18633 CS 1 PET HE1 HP 0.115000 1.0080 0 18634 CS 1 PET CD2 CAP -0.115000 12.0110 0 18635 CS 1 PET HD2 HP 0.115000 1.0080 0 18636 CS 1 PET CE2 CAP -0.115000 12.0110 0 18637 CS 1 PET HE2 HP 0.115000 1.0080 0 18638 CS 1 PET CG CAP 0.100000 12.0110 0 18639 CS 1 PET C1 CL 0.630000 12.0110 0 18640 CS 1 PET O11 OBL -0.520000 15.9990 0 18641 CS 1 PET O12 OSL -0.340000 15.9990 0 18642 CS 1 PET C3 CTL2 -0.050000 12.0110 0 18643 CS 1 PET H31 HAL2 0.090000 1.0080 0 18644 CS 1 PET H32 HAL2 0.090000 1.0080 0 18645 CS 2 PET CD1 CAP -0.115000 12.0110 0 18646 CS 2 PET HD1 HP 0.115000 1.0080 0 18647 CS 2 PET CE1 CAP -0.115000 12.0110 0 18648 CS 2 PET HE1 HP 0.115000 1.0080 0 18649 CS 2 PET CD2 CAP -0.115000 12.0110 0 18650 CS 2 PET HD2 HP 0.115000 1.0080 0 18651 CS 2 PET CE2 CAP -0.115000 12.0110 0 18652 CS 2 PET HE2 HP 0.115000 1.0080 0 18653 CS 2 PET CG CAP 0.100000 12.0110 0 18654 CS 2 PET C1 CL 0.630000 12.0110 0 18655 CS 2 PET O11 OBL -0.520000 15.9990 0 18656 CS 2 PET O12 OSL -0.340000 15.9990 0 18657 CS 2 PET C3 CTL2 -0.050000 12.0110 0 18658 CS 2 PET H31 HAL2 0.090000 1.0080 0 18659 CS 2 PET H32 HAL2 0.090000 1.0080 0 18660 CS 2 PET CZ CAP 0.100000 12.0110 0 18661 CS 2 PET C2 CL 0.630000 12.0110 0 18662 CS 2 PET O21 OBL -0.520000 15.9990 0 18663 CS 2 PET O22 OSL -0.340000 15.9990 0 18664 CS 2 PET C4 CTL2 -0.050000 12.0110 0 18665 CS 2 PET H41 HAL2 0.090000 1.0080 0 18666 CS 2 PET H42 HAL2 0.090000 1.0080 0 18667 CS 3 PET CD1 CAP -0.115000 12.0110 0 18668 CS 3 PET HD1 HP 0.115000 1.0080 0 18669 CS 3 PET CE1 CAP -0.115000 12.0110 0 18670 CS 3 PET HE1 HP 0.115000 1.0080 0 18671 CS 3 PET CD2 CAP -0.115000 12.0110 0 18672 CS 3 PET HD2 HP 0.115000 1.0080 0 18673 CS 3 PET CE2 CAP -0.115000 12.0110 0 18674 CS 3 PET HE2 HP 0.115000 1.0080 0 18675 CS 3 PET CG CAP 0.100000 12.0110 0 18676 CS 3 PET C1 CL 0.630000 12.0110 0 18677 CS 3 PET O11 OBL -0.520000 15.9990 0 18678 CS 3 PET O12 OSL -0.340000 15.9990 0 18679 CS 3 PET C3 CTL2 -0.050000 12.0110 0 18680 CS 3 PET H31 HAL2 0.090000 1.0080 0 18681 CS 3 PET H32 HAL2 0.090000 1.0080 0 18682 CS 3 PET CZ CAP 0.100000 12.0110 0 18683 CS 3 PET C2 CL 0.630000 12.0110 0 18684 CS 3 PET O21 OBL -0.520000 15.9990 0 18685 CS 3 PET O22 OSL -0.340000 15.9990 0 18686 CS 3 PET C4 CTL2 -0.050000 12.0110 0 18687 CS 3 PET H41 HAL2 0.090000 1.0080 0 18688 CS 3 PET H42 HAL2 0.090000 1.0080 0 18689 CS 4 PET CD1 CAP -0.115000 12.0110 0 18690 CS 4 PET HD1 HP 0.115000 1.0080 0 18691 CS 4 PET CE1 CAP -0.115000 12.0110 0 18692 CS 4 PET HE1 HP 0.115000 1.0080 0 18693 CS 4 PET CD2 CAP -0.115000 12.0110 0 18694 CS 4 PET HD2 HP 0.115000 1.0080 0 18695 CS 4 PET CE2 CAP -0.115000 12.0110 0 18696 CS 4 PET HE2 HP 0.115000 1.0080 0 18697 CS 4 PET CG CAP 0.100000 12.0110 0 18698 CS 4 PET C1 CL 0.630000 12.0110 0 18699 CS 4 PET O11 OBL -0.520000 15.9990 0 18700 CS 4 PET O12 OSL -0.340000 15.9990 0 18701 CS 4 PET C3 CTL2 -0.050000 12.0110 0 18702 CS 4 PET H31 HAL2 0.090000 1.0080 0 18703 CS 4 PET H32 HAL2 0.090000 1.0080 0 18704 CS 4 PET CZ CAP 0.100000 12.0110 0 18705 CS 4 PET C2 CL 0.630000 12.0110 0 18706 CS 4 PET O21 OBL -0.520000 15.9990 0 18707 CS 4 PET O22 OSL -0.340000 15.9990 0 18708 CS 4 PET C4 CTL2 -0.050000 12.0110 0 18709 CS 4 PET H41 HAL2 0.090000 1.0080 0 18710 CS 4 PET H42 HAL2 0.090000 1.0080 0 18711 CS 5 PET CD1 CAP -0.115000 12.0110 0 18712 CS 5 PET HD1 HP 0.115000 1.0080 0 18713 CS 5 PET CE1 CAP -0.115000 12.0110 0 18714 CS 5 PET HE1 HP 0.115000 1.0080 0 18715 CS 5 PET CD2 CAP -0.115000 12.0110 0 18716 CS 5 PET HD2 HP 0.115000 1.0080 0 18717 CS 5 PET CE2 CAP -0.115000 12.0110 0 18718 CS 5 PET HE2 HP 0.115000 1.0080 0 18719 CS 5 PET CG CAP 0.100000 12.0110 0 18720 CS 5 PET C1 CL 0.630000 12.0110 0 18721 CS 5 PET O11 OBL -0.520000 15.9990 0 18722 CS 5 PET O12 OSL -0.340000 15.9990 0 18723 CS 5 PET C3 CTL2 -0.050000 12.0110 0 18724 CS 5 PET H31 HAL2 0.090000 1.0080 0 18725 CS 5 PET H32 HAL2 0.090000 1.0080 0 18726 CS 5 PET CZ CAP 0.100000 12.0110 0 18727 CS 5 PET C2 CL 0.630000 12.0110 0 18728 CS 5 PET O21 OBL -0.520000 15.9990 0 18729 CS 5 PET O22 OSL -0.340000 15.9990 0 18730 CS 5 PET C4 CTL2 -0.050000 12.0110 0 18731 CS 5 PET H41 HAL2 0.090000 1.0080 0 18732 CS 5 PET H42 HAL2 0.090000 1.0080 0 18733 CS 6 PET CD1 CAP -0.115000 12.0110 0 18734 CS 6 PET HD1 HP 0.115000 1.0080 0 18735 CS 6 PET CE1 CAP -0.115000 12.0110 0 18736 CS 6 PET HE1 HP 0.115000 1.0080 0 18737 CS 6 PET CD2 CAP -0.115000 12.0110 0 18738 CS 6 PET HD2 HP 0.115000 1.0080 0 18739 CS 6 PET CE2 CAP -0.115000 12.0110 0 18740 CS 6 PET HE2 HP 0.115000 1.0080 0 18741 CS 6 PET CG CAP 0.100000 12.0110 0 18742 CS 6 PET C1 CL 0.630000 12.0110 0 18743 CS 6 PET O11 OBL -0.520000 15.9990 0 18744 CS 6 PET O12 OSL -0.340000 15.9990 0 18745 CS 6 PET C3 CTL2 -0.050000 12.0110 0 18746 CS 6 PET H31 HAL2 0.090000 1.0080 0 18747 CS 6 PET H32 HAL2 0.090000 1.0080 0 18748 CS 6 PET CZ CAP 0.100000 12.0110 0 18749 CS 6 PET C2 CL 0.630000 12.0110 0 18750 CS 6 PET O21 OBL -0.520000 15.9990 0 18751 CS 6 PET O22 OSL -0.340000 15.9990 0 18752 CS 6 PET C4 CTL2 -0.050000 12.0110 0 18753 CS 6 PET H41 HAL2 0.090000 1.0080 0 18754 CS 6 PET H42 HAL2 0.090000 1.0080 0 18755 CS 7 PET CD1 CAP -0.115000 12.0110 0 18756 CS 7 PET HD1 HP 0.115000 1.0080 0 18757 CS 7 PET CE1 CAP -0.115000 12.0110 0 18758 CS 7 PET HE1 HP 0.115000 1.0080 0 18759 CS 7 PET CD2 CAP -0.115000 12.0110 0 18760 CS 7 PET HD2 HP 0.115000 1.0080 0 18761 CS 7 PET CE2 CAP -0.115000 12.0110 0 18762 CS 7 PET HE2 HP 0.115000 1.0080 0 18763 CS 7 PET CG CAP 0.100000 12.0110 0 18764 CS 7 PET C1 CL 0.630000 12.0110 0 18765 CS 7 PET O11 OBL -0.520000 15.9990 0 18766 CS 7 PET O12 OSL -0.340000 15.9990 0 18767 CS 7 PET C3 CTL2 -0.050000 12.0110 0 18768 CS 7 PET H31 HAL2 0.090000 1.0080 0 18769 CS 7 PET H32 HAL2 0.090000 1.0080 0 18770 CS 7 PET CZ CAP 0.100000 12.0110 0 18771 CS 7 PET C2 CL 0.630000 12.0110 0 18772 CS 7 PET O21 OBL -0.520000 15.9990 0 18773 CS 7 PET O22 OSL -0.340000 15.9990 0 18774 CS 7 PET C4 CTL2 -0.050000 12.0110 0 18775 CS 7 PET H41 HAL2 0.090000 1.0080 0 18776 CS 7 PET H42 HAL2 0.090000 1.0080 0 18777 CS 8 PET CD1 CAP -0.115000 12.0110 0 18778 CS 8 PET HD1 HP 0.115000 1.0080 0 18779 CS 8 PET CE1 CAP -0.115000 12.0110 0 18780 CS 8 PET HE1 HP 0.115000 1.0080 0 18781 CS 8 PET CD2 CAP -0.115000 12.0110 0 18782 CS 8 PET HD2 HP 0.115000 1.0080 0 18783 CS 8 PET CE2 CAP -0.115000 12.0110 0 18784 CS 8 PET HE2 HP 0.115000 1.0080 0 18785 CS 8 PET CG CAP 0.100000 12.0110 0 18786 CS 8 PET C1 CL 0.630000 12.0110 0 18787 CS 8 PET O11 OBL -0.520000 15.9990 0 18788 CS 8 PET O12 OSL -0.340000 15.9990 0 18789 CS 8 PET C3 CTL2 -0.050000 12.0110 0 18790 CS 8 PET H31 HAL2 0.090000 1.0080 0 18791 CS 8 PET H32 HAL2 0.090000 1.0080 0 18792 CS 8 PET CZ CAP 0.100000 12.0110 0 18793 CS 8 PET C2 CL 0.630000 12.0110 0 18794 CS 8 PET O21 OBL -0.520000 15.9990 0 18795 CS 8 PET O22 OSL -0.340000 15.9990 0 18796 CS 8 PET C4 CTL2 -0.050000 12.0110 0 18797 CS 8 PET H41 HAL2 0.090000 1.0080 0 18798 CS 8 PET H42 HAL2 0.090000 1.0080 0 18799 CS 9 PET C1 CD 0.750000 12.0110 0 18800 CS 9 PET O11 OB -0.550000 15.9990 0 18801 CS 9 PET O12 OH1 -0.610000 15.9990 0 18802 CS 9 PET CG CAP -0.030000 12.0110 0 18803 CS 9 PET H12 H 0.440000 1.0080 0 18804 CS 9 PET CD1 CAP -0.115000 12.0110 0 18805 CS 9 PET HD1 HP 0.115000 1.0080 0 18806 CS 9 PET CE1 CAP -0.115000 12.0110 0 18807 CS 9 PET HE1 HP 0.115000 1.0080 0 18808 CS 9 PET CD2 CAP -0.115000 12.0110 0 18809 CS 9 PET HD2 HP 0.115000 1.0080 0 18810 CS 9 PET CE2 CAP -0.115000 12.0110 0 18811 CS 9 PET HE2 HP 0.115000 1.0080 0 18812 CS 9 PET CZ CAP 0.100000 12.0110 0 18813 CS 9 PET C2 CL 0.630000 12.0110 0 18814 CS 9 PET O21 OBL -0.520000 15.9990 0 18815 CS 9 PET O22 OSL -0.340000 15.9990 0 18816 CS 9 PET C4 CTL2 -0.050000 12.0110 0 18817 CS 9 PET H41 HAL2 0.090000 1.0080 0 18818 CS 9 PET H42 HAL2 0.090000 1.0080 0 18819 CT 1 PET C2 CD 0.750000 12.0110 0 18820 CT 1 PET O21 OB -0.550000 15.9990 0 18821 CT 1 PET O22 OH1 -0.610000 15.9990 0 18822 CT 1 PET CZ CAP -0.030000 12.0110 0 18823 CT 1 PET H22 H 0.440000 1.0080 0 18824 CT 1 PET CD1 CAP -0.115000 12.0110 0 18825 CT 1 PET HD1 HP 0.115000 1.0080 0 18826 CT 1 PET CE1 CAP -0.115000 12.0110 0 18827 CT 1 PET HE1 HP 0.115000 1.0080 0 18828 CT 1 PET CD2 CAP -0.115000 12.0110 0 18829 CT 1 PET HD2 HP 0.115000 1.0080 0 18830 CT 1 PET CE2 CAP -0.115000 12.0110 0 18831 CT 1 PET HE2 HP 0.115000 1.0080 0 18832 CT 1 PET CG CAP 0.100000 12.0110 0 18833 CT 1 PET C1 CL 0.630000 12.0110 0 18834 CT 1 PET O11 OBL -0.520000 15.9990 0 18835 CT 1 PET O12 OSL -0.340000 15.9990 0 18836 CT 1 PET C3 CTL2 -0.050000 12.0110 0 18837 CT 1 PET H31 HAL2 0.090000 1.0080 0 18838 CT 1 PET H32 HAL2 0.090000 1.0080 0 18839 CT 2 PET CD1 CAP -0.115000 12.0110 0 18840 CT 2 PET HD1 HP 0.115000 1.0080 0 18841 CT 2 PET CE1 CAP -0.115000 12.0110 0 18842 CT 2 PET HE1 HP 0.115000 1.0080 0 18843 CT 2 PET CD2 CAP -0.115000 12.0110 0 18844 CT 2 PET HD2 HP 0.115000 1.0080 0 18845 CT 2 PET CE2 CAP -0.115000 12.0110 0 18846 CT 2 PET HE2 HP 0.115000 1.0080 0 18847 CT 2 PET CG CAP 0.100000 12.0110 0 18848 CT 2 PET C1 CL 0.630000 12.0110 0 18849 CT 2 PET O11 OBL -0.520000 15.9990 0 18850 CT 2 PET O12 OSL -0.340000 15.9990 0 18851 CT 2 PET C3 CTL2 -0.050000 12.0110 0 18852 CT 2 PET H31 HAL2 0.090000 1.0080 0 18853 CT 2 PET H32 HAL2 0.090000 1.0080 0 18854 CT 2 PET CZ CAP 0.100000 12.0110 0 18855 CT 2 PET C2 CL 0.630000 12.0110 0 18856 CT 2 PET O21 OBL -0.520000 15.9990 0 18857 CT 2 PET O22 OSL -0.340000 15.9990 0 18858 CT 2 PET C4 CTL2 -0.050000 12.0110 0 18859 CT 2 PET H41 HAL2 0.090000 1.0080 0 18860 CT 2 PET H42 HAL2 0.090000 1.0080 0 18861 CT 3 PET CD1 CAP -0.115000 12.0110 0 18862 CT 3 PET HD1 HP 0.115000 1.0080 0 18863 CT 3 PET CE1 CAP -0.115000 12.0110 0 18864 CT 3 PET HE1 HP 0.115000 1.0080 0 18865 CT 3 PET CD2 CAP -0.115000 12.0110 0 18866 CT 3 PET HD2 HP 0.115000 1.0080 0 18867 CT 3 PET CE2 CAP -0.115000 12.0110 0 18868 CT 3 PET HE2 HP 0.115000 1.0080 0 18869 CT 3 PET CG CAP 0.100000 12.0110 0 18870 CT 3 PET C1 CL 0.630000 12.0110 0 18871 CT 3 PET O11 OBL -0.520000 15.9990 0 18872 CT 3 PET O12 OSL -0.340000 15.9990 0 18873 CT 3 PET C3 CTL2 -0.050000 12.0110 0 18874 CT 3 PET H31 HAL2 0.090000 1.0080 0 18875 CT 3 PET H32 HAL2 0.090000 1.0080 0 18876 CT 3 PET CZ CAP 0.100000 12.0110 0 18877 CT 3 PET C2 CL 0.630000 12.0110 0 18878 CT 3 PET O21 OBL -0.520000 15.9990 0 18879 CT 3 PET O22 OSL -0.340000 15.9990 0 18880 CT 3 PET C4 CTL2 -0.050000 12.0110 0 18881 CT 3 PET H41 HAL2 0.090000 1.0080 0 18882 CT 3 PET H42 HAL2 0.090000 1.0080 0 18883 CT 4 PET CD1 CAP -0.115000 12.0110 0 18884 CT 4 PET HD1 HP 0.115000 1.0080 0 18885 CT 4 PET CE1 CAP -0.115000 12.0110 0 18886 CT 4 PET HE1 HP 0.115000 1.0080 0 18887 CT 4 PET CD2 CAP -0.115000 12.0110 0 18888 CT 4 PET HD2 HP 0.115000 1.0080 0 18889 CT 4 PET CE2 CAP -0.115000 12.0110 0 18890 CT 4 PET HE2 HP 0.115000 1.0080 0 18891 CT 4 PET CG CAP 0.100000 12.0110 0 18892 CT 4 PET C1 CL 0.630000 12.0110 0 18893 CT 4 PET O11 OBL -0.520000 15.9990 0 18894 CT 4 PET O12 OSL -0.340000 15.9990 0 18895 CT 4 PET C3 CTL2 -0.050000 12.0110 0 18896 CT 4 PET H31 HAL2 0.090000 1.0080 0 18897 CT 4 PET H32 HAL2 0.090000 1.0080 0 18898 CT 4 PET CZ CAP 0.100000 12.0110 0 18899 CT 4 PET C2 CL 0.630000 12.0110 0 18900 CT 4 PET O21 OBL -0.520000 15.9990 0 18901 CT 4 PET O22 OSL -0.340000 15.9990 0 18902 CT 4 PET C4 CTL2 -0.050000 12.0110 0 18903 CT 4 PET H41 HAL2 0.090000 1.0080 0 18904 CT 4 PET H42 HAL2 0.090000 1.0080 0 18905 CT 5 PET CD1 CAP -0.115000 12.0110 0 18906 CT 5 PET HD1 HP 0.115000 1.0080 0 18907 CT 5 PET CE1 CAP -0.115000 12.0110 0 18908 CT 5 PET HE1 HP 0.115000 1.0080 0 18909 CT 5 PET CD2 CAP -0.115000 12.0110 0 18910 CT 5 PET HD2 HP 0.115000 1.0080 0 18911 CT 5 PET CE2 CAP -0.115000 12.0110 0 18912 CT 5 PET HE2 HP 0.115000 1.0080 0 18913 CT 5 PET CG CAP 0.100000 12.0110 0 18914 CT 5 PET C1 CL 0.630000 12.0110 0 18915 CT 5 PET O11 OBL -0.520000 15.9990 0 18916 CT 5 PET O12 OSL -0.340000 15.9990 0 18917 CT 5 PET C3 CTL2 -0.050000 12.0110 0 18918 CT 5 PET H31 HAL2 0.090000 1.0080 0 18919 CT 5 PET H32 HAL2 0.090000 1.0080 0 18920 CT 5 PET CZ CAP 0.100000 12.0110 0 18921 CT 5 PET C2 CL 0.630000 12.0110 0 18922 CT 5 PET O21 OBL -0.520000 15.9990 0 18923 CT 5 PET O22 OSL -0.340000 15.9990 0 18924 CT 5 PET C4 CTL2 -0.050000 12.0110 0 18925 CT 5 PET H41 HAL2 0.090000 1.0080 0 18926 CT 5 PET H42 HAL2 0.090000 1.0080 0 18927 CT 6 PET CD1 CAP -0.115000 12.0110 0 18928 CT 6 PET HD1 HP 0.115000 1.0080 0 18929 CT 6 PET CE1 CAP -0.115000 12.0110 0 18930 CT 6 PET HE1 HP 0.115000 1.0080 0 18931 CT 6 PET CD2 CAP -0.115000 12.0110 0 18932 CT 6 PET HD2 HP 0.115000 1.0080 0 18933 CT 6 PET CE2 CAP -0.115000 12.0110 0 18934 CT 6 PET HE2 HP 0.115000 1.0080 0 18935 CT 6 PET CG CAP 0.100000 12.0110 0 18936 CT 6 PET C1 CL 0.630000 12.0110 0 18937 CT 6 PET O11 OBL -0.520000 15.9990 0 18938 CT 6 PET O12 OSL -0.340000 15.9990 0 18939 CT 6 PET C3 CTL2 -0.050000 12.0110 0 18940 CT 6 PET H31 HAL2 0.090000 1.0080 0 18941 CT 6 PET H32 HAL2 0.090000 1.0080 0 18942 CT 6 PET CZ CAP 0.100000 12.0110 0 18943 CT 6 PET C2 CL 0.630000 12.0110 0 18944 CT 6 PET O21 OBL -0.520000 15.9990 0 18945 CT 6 PET O22 OSL -0.340000 15.9990 0 18946 CT 6 PET C4 CTL2 -0.050000 12.0110 0 18947 CT 6 PET H41 HAL2 0.090000 1.0080 0 18948 CT 6 PET H42 HAL2 0.090000 1.0080 0 18949 CT 7 PET CD1 CAP -0.115000 12.0110 0 18950 CT 7 PET HD1 HP 0.115000 1.0080 0 18951 CT 7 PET CE1 CAP -0.115000 12.0110 0 18952 CT 7 PET HE1 HP 0.115000 1.0080 0 18953 CT 7 PET CD2 CAP -0.115000 12.0110 0 18954 CT 7 PET HD2 HP 0.115000 1.0080 0 18955 CT 7 PET CE2 CAP -0.115000 12.0110 0 18956 CT 7 PET HE2 HP 0.115000 1.0080 0 18957 CT 7 PET CG CAP 0.100000 12.0110 0 18958 CT 7 PET C1 CL 0.630000 12.0110 0 18959 CT 7 PET O11 OBL -0.520000 15.9990 0 18960 CT 7 PET O12 OSL -0.340000 15.9990 0 18961 CT 7 PET C3 CTL2 -0.050000 12.0110 0 18962 CT 7 PET H31 HAL2 0.090000 1.0080 0 18963 CT 7 PET H32 HAL2 0.090000 1.0080 0 18964 CT 7 PET CZ CAP 0.100000 12.0110 0 18965 CT 7 PET C2 CL 0.630000 12.0110 0 18966 CT 7 PET O21 OBL -0.520000 15.9990 0 18967 CT 7 PET O22 OSL -0.340000 15.9990 0 18968 CT 7 PET C4 CTL2 -0.050000 12.0110 0 18969 CT 7 PET H41 HAL2 0.090000 1.0080 0 18970 CT 7 PET H42 HAL2 0.090000 1.0080 0 18971 CT 8 PET CD1 CAP -0.115000 12.0110 0 18972 CT 8 PET HD1 HP 0.115000 1.0080 0 18973 CT 8 PET CE1 CAP -0.115000 12.0110 0 18974 CT 8 PET HE1 HP 0.115000 1.0080 0 18975 CT 8 PET CD2 CAP -0.115000 12.0110 0 18976 CT 8 PET HD2 HP 0.115000 1.0080 0 18977 CT 8 PET CE2 CAP -0.115000 12.0110 0 18978 CT 8 PET HE2 HP 0.115000 1.0080 0 18979 CT 8 PET CG CAP 0.100000 12.0110 0 18980 CT 8 PET C1 CL 0.630000 12.0110 0 18981 CT 8 PET O11 OBL -0.520000 15.9990 0 18982 CT 8 PET O12 OSL -0.340000 15.9990 0 18983 CT 8 PET C3 CTL2 -0.050000 12.0110 0 18984 CT 8 PET H31 HAL2 0.090000 1.0080 0 18985 CT 8 PET H32 HAL2 0.090000 1.0080 0 18986 CT 8 PET CZ CAP 0.100000 12.0110 0 18987 CT 8 PET C2 CL 0.630000 12.0110 0 18988 CT 8 PET O21 OBL -0.520000 15.9990 0 18989 CT 8 PET O22 OSL -0.340000 15.9990 0 18990 CT 8 PET C4 CTL2 -0.050000 12.0110 0 18991 CT 8 PET H41 HAL2 0.090000 1.0080 0 18992 CT 8 PET H42 HAL2 0.090000 1.0080 0 18993 CT 9 PET C1 CD 0.750000 12.0110 0 18994 CT 9 PET O11 OB -0.550000 15.9990 0 18995 CT 9 PET O12 OH1 -0.610000 15.9990 0 18996 CT 9 PET CG CAP -0.030000 12.0110 0 18997 CT 9 PET H12 H 0.440000 1.0080 0 18998 CT 9 PET CD1 CAP -0.115000 12.0110 0 18999 CT 9 PET HD1 HP 0.115000 1.0080 0 19000 CT 9 PET CE1 CAP -0.115000 12.0110 0 19001 CT 9 PET HE1 HP 0.115000 1.0080 0 19002 CT 9 PET CD2 CAP -0.115000 12.0110 0 19003 CT 9 PET HD2 HP 0.115000 1.0080 0 19004 CT 9 PET CE2 CAP -0.115000 12.0110 0 19005 CT 9 PET HE2 HP 0.115000 1.0080 0 19006 CT 9 PET CZ CAP 0.100000 12.0110 0 19007 CT 9 PET C2 CL 0.630000 12.0110 0 19008 CT 9 PET O21 OBL -0.520000 15.9990 0 19009 CT 9 PET O22 OSL -0.340000 15.9990 0 19010 CT 9 PET C4 CTL2 -0.050000 12.0110 0 19011 CT 9 PET H41 HAL2 0.090000 1.0080 0 19012 CT 9 PET H42 HAL2 0.090000 1.0080 0 19013 CU 1 PET C2 CD 0.750000 12.0110 0 19014 CU 1 PET O21 OB -0.550000 15.9990 0 19015 CU 1 PET O22 OH1 -0.610000 15.9990 0 19016 CU 1 PET CZ CAP -0.030000 12.0110 0 19017 CU 1 PET H22 H 0.440000 1.0080 0 19018 CU 1 PET CD1 CAP -0.115000 12.0110 0 19019 CU 1 PET HD1 HP 0.115000 1.0080 0 19020 CU 1 PET CE1 CAP -0.115000 12.0110 0 19021 CU 1 PET HE1 HP 0.115000 1.0080 0 19022 CU 1 PET CD2 CAP -0.115000 12.0110 0 19023 CU 1 PET HD2 HP 0.115000 1.0080 0 19024 CU 1 PET CE2 CAP -0.115000 12.0110 0 19025 CU 1 PET HE2 HP 0.115000 1.0080 0 19026 CU 1 PET CG CAP 0.100000 12.0110 0 19027 CU 1 PET C1 CL 0.630000 12.0110 0 19028 CU 1 PET O11 OBL -0.520000 15.9990 0 19029 CU 1 PET O12 OSL -0.340000 15.9990 0 19030 CU 1 PET C3 CTL2 -0.050000 12.0110 0 19031 CU 1 PET H31 HAL2 0.090000 1.0080 0 19032 CU 1 PET H32 HAL2 0.090000 1.0080 0 19033 CU 2 PET CD1 CAP -0.115000 12.0110 0 19034 CU 2 PET HD1 HP 0.115000 1.0080 0 19035 CU 2 PET CE1 CAP -0.115000 12.0110 0 19036 CU 2 PET HE1 HP 0.115000 1.0080 0 19037 CU 2 PET CD2 CAP -0.115000 12.0110 0 19038 CU 2 PET HD2 HP 0.115000 1.0080 0 19039 CU 2 PET CE2 CAP -0.115000 12.0110 0 19040 CU 2 PET HE2 HP 0.115000 1.0080 0 19041 CU 2 PET CG CAP 0.100000 12.0110 0 19042 CU 2 PET C1 CL 0.630000 12.0110 0 19043 CU 2 PET O11 OBL -0.520000 15.9990 0 19044 CU 2 PET O12 OSL -0.340000 15.9990 0 19045 CU 2 PET C3 CTL2 -0.050000 12.0110 0 19046 CU 2 PET H31 HAL2 0.090000 1.0080 0 19047 CU 2 PET H32 HAL2 0.090000 1.0080 0 19048 CU 2 PET CZ CAP 0.100000 12.0110 0 19049 CU 2 PET C2 CL 0.630000 12.0110 0 19050 CU 2 PET O21 OBL -0.520000 15.9990 0 19051 CU 2 PET O22 OSL -0.340000 15.9990 0 19052 CU 2 PET C4 CTL2 -0.050000 12.0110 0 19053 CU 2 PET H41 HAL2 0.090000 1.0080 0 19054 CU 2 PET H42 HAL2 0.090000 1.0080 0 19055 CU 3 PET CD1 CAP -0.115000 12.0110 0 19056 CU 3 PET HD1 HP 0.115000 1.0080 0 19057 CU 3 PET CE1 CAP -0.115000 12.0110 0 19058 CU 3 PET HE1 HP 0.115000 1.0080 0 19059 CU 3 PET CD2 CAP -0.115000 12.0110 0 19060 CU 3 PET HD2 HP 0.115000 1.0080 0 19061 CU 3 PET CE2 CAP -0.115000 12.0110 0 19062 CU 3 PET HE2 HP 0.115000 1.0080 0 19063 CU 3 PET CG CAP 0.100000 12.0110 0 19064 CU 3 PET C1 CL 0.630000 12.0110 0 19065 CU 3 PET O11 OBL -0.520000 15.9990 0 19066 CU 3 PET O12 OSL -0.340000 15.9990 0 19067 CU 3 PET C3 CTL2 -0.050000 12.0110 0 19068 CU 3 PET H31 HAL2 0.090000 1.0080 0 19069 CU 3 PET H32 HAL2 0.090000 1.0080 0 19070 CU 3 PET CZ CAP 0.100000 12.0110 0 19071 CU 3 PET C2 CL 0.630000 12.0110 0 19072 CU 3 PET O21 OBL -0.520000 15.9990 0 19073 CU 3 PET O22 OSL -0.340000 15.9990 0 19074 CU 3 PET C4 CTL2 -0.050000 12.0110 0 19075 CU 3 PET H41 HAL2 0.090000 1.0080 0 19076 CU 3 PET H42 HAL2 0.090000 1.0080 0 19077 CU 4 PET CD1 CAP -0.115000 12.0110 0 19078 CU 4 PET HD1 HP 0.115000 1.0080 0 19079 CU 4 PET CE1 CAP -0.115000 12.0110 0 19080 CU 4 PET HE1 HP 0.115000 1.0080 0 19081 CU 4 PET CD2 CAP -0.115000 12.0110 0 19082 CU 4 PET HD2 HP 0.115000 1.0080 0 19083 CU 4 PET CE2 CAP -0.115000 12.0110 0 19084 CU 4 PET HE2 HP 0.115000 1.0080 0 19085 CU 4 PET CG CAP 0.100000 12.0110 0 19086 CU 4 PET C1 CL 0.630000 12.0110 0 19087 CU 4 PET O11 OBL -0.520000 15.9990 0 19088 CU 4 PET O12 OSL -0.340000 15.9990 0 19089 CU 4 PET C3 CTL2 -0.050000 12.0110 0 19090 CU 4 PET H31 HAL2 0.090000 1.0080 0 19091 CU 4 PET H32 HAL2 0.090000 1.0080 0 19092 CU 4 PET CZ CAP 0.100000 12.0110 0 19093 CU 4 PET C2 CL 0.630000 12.0110 0 19094 CU 4 PET O21 OBL -0.520000 15.9990 0 19095 CU 4 PET O22 OSL -0.340000 15.9990 0 19096 CU 4 PET C4 CTL2 -0.050000 12.0110 0 19097 CU 4 PET H41 HAL2 0.090000 1.0080 0 19098 CU 4 PET H42 HAL2 0.090000 1.0080 0 19099 CU 5 PET CD1 CAP -0.115000 12.0110 0 19100 CU 5 PET HD1 HP 0.115000 1.0080 0 19101 CU 5 PET CE1 CAP -0.115000 12.0110 0 19102 CU 5 PET HE1 HP 0.115000 1.0080 0 19103 CU 5 PET CD2 CAP -0.115000 12.0110 0 19104 CU 5 PET HD2 HP 0.115000 1.0080 0 19105 CU 5 PET CE2 CAP -0.115000 12.0110 0 19106 CU 5 PET HE2 HP 0.115000 1.0080 0 19107 CU 5 PET CG CAP 0.100000 12.0110 0 19108 CU 5 PET C1 CL 0.630000 12.0110 0 19109 CU 5 PET O11 OBL -0.520000 15.9990 0 19110 CU 5 PET O12 OSL -0.340000 15.9990 0 19111 CU 5 PET C3 CTL2 -0.050000 12.0110 0 19112 CU 5 PET H31 HAL2 0.090000 1.0080 0 19113 CU 5 PET H32 HAL2 0.090000 1.0080 0 19114 CU 5 PET CZ CAP 0.100000 12.0110 0 19115 CU 5 PET C2 CL 0.630000 12.0110 0 19116 CU 5 PET O21 OBL -0.520000 15.9990 0 19117 CU 5 PET O22 OSL -0.340000 15.9990 0 19118 CU 5 PET C4 CTL2 -0.050000 12.0110 0 19119 CU 5 PET H41 HAL2 0.090000 1.0080 0 19120 CU 5 PET H42 HAL2 0.090000 1.0080 0 19121 CU 6 PET CD1 CAP -0.115000 12.0110 0 19122 CU 6 PET HD1 HP 0.115000 1.0080 0 19123 CU 6 PET CE1 CAP -0.115000 12.0110 0 19124 CU 6 PET HE1 HP 0.115000 1.0080 0 19125 CU 6 PET CD2 CAP -0.115000 12.0110 0 19126 CU 6 PET HD2 HP 0.115000 1.0080 0 19127 CU 6 PET CE2 CAP -0.115000 12.0110 0 19128 CU 6 PET HE2 HP 0.115000 1.0080 0 19129 CU 6 PET CG CAP 0.100000 12.0110 0 19130 CU 6 PET C1 CL 0.630000 12.0110 0 19131 CU 6 PET O11 OBL -0.520000 15.9990 0 19132 CU 6 PET O12 OSL -0.340000 15.9990 0 19133 CU 6 PET C3 CTL2 -0.050000 12.0110 0 19134 CU 6 PET H31 HAL2 0.090000 1.0080 0 19135 CU 6 PET H32 HAL2 0.090000 1.0080 0 19136 CU 6 PET CZ CAP 0.100000 12.0110 0 19137 CU 6 PET C2 CL 0.630000 12.0110 0 19138 CU 6 PET O21 OBL -0.520000 15.9990 0 19139 CU 6 PET O22 OSL -0.340000 15.9990 0 19140 CU 6 PET C4 CTL2 -0.050000 12.0110 0 19141 CU 6 PET H41 HAL2 0.090000 1.0080 0 19142 CU 6 PET H42 HAL2 0.090000 1.0080 0 19143 CU 7 PET CD1 CAP -0.115000 12.0110 0 19144 CU 7 PET HD1 HP 0.115000 1.0080 0 19145 CU 7 PET CE1 CAP -0.115000 12.0110 0 19146 CU 7 PET HE1 HP 0.115000 1.0080 0 19147 CU 7 PET CD2 CAP -0.115000 12.0110 0 19148 CU 7 PET HD2 HP 0.115000 1.0080 0 19149 CU 7 PET CE2 CAP -0.115000 12.0110 0 19150 CU 7 PET HE2 HP 0.115000 1.0080 0 19151 CU 7 PET CG CAP 0.100000 12.0110 0 19152 CU 7 PET C1 CL 0.630000 12.0110 0 19153 CU 7 PET O11 OBL -0.520000 15.9990 0 19154 CU 7 PET O12 OSL -0.340000 15.9990 0 19155 CU 7 PET C3 CTL2 -0.050000 12.0110 0 19156 CU 7 PET H31 HAL2 0.090000 1.0080 0 19157 CU 7 PET H32 HAL2 0.090000 1.0080 0 19158 CU 7 PET CZ CAP 0.100000 12.0110 0 19159 CU 7 PET C2 CL 0.630000 12.0110 0 19160 CU 7 PET O21 OBL -0.520000 15.9990 0 19161 CU 7 PET O22 OSL -0.340000 15.9990 0 19162 CU 7 PET C4 CTL2 -0.050000 12.0110 0 19163 CU 7 PET H41 HAL2 0.090000 1.0080 0 19164 CU 7 PET H42 HAL2 0.090000 1.0080 0 19165 CU 8 PET CD1 CAP -0.115000 12.0110 0 19166 CU 8 PET HD1 HP 0.115000 1.0080 0 19167 CU 8 PET CE1 CAP -0.115000 12.0110 0 19168 CU 8 PET HE1 HP 0.115000 1.0080 0 19169 CU 8 PET CD2 CAP -0.115000 12.0110 0 19170 CU 8 PET HD2 HP 0.115000 1.0080 0 19171 CU 8 PET CE2 CAP -0.115000 12.0110 0 19172 CU 8 PET HE2 HP 0.115000 1.0080 0 19173 CU 8 PET CG CAP 0.100000 12.0110 0 19174 CU 8 PET C1 CL 0.630000 12.0110 0 19175 CU 8 PET O11 OBL -0.520000 15.9990 0 19176 CU 8 PET O12 OSL -0.340000 15.9990 0 19177 CU 8 PET C3 CTL2 -0.050000 12.0110 0 19178 CU 8 PET H31 HAL2 0.090000 1.0080 0 19179 CU 8 PET H32 HAL2 0.090000 1.0080 0 19180 CU 8 PET CZ CAP 0.100000 12.0110 0 19181 CU 8 PET C2 CL 0.630000 12.0110 0 19182 CU 8 PET O21 OBL -0.520000 15.9990 0 19183 CU 8 PET O22 OSL -0.340000 15.9990 0 19184 CU 8 PET C4 CTL2 -0.050000 12.0110 0 19185 CU 8 PET H41 HAL2 0.090000 1.0080 0 19186 CU 8 PET H42 HAL2 0.090000 1.0080 0 19187 CU 9 PET C1 CD 0.750000 12.0110 0 19188 CU 9 PET O11 OB -0.550000 15.9990 0 19189 CU 9 PET O12 OH1 -0.610000 15.9990 0 19190 CU 9 PET CG CAP -0.030000 12.0110 0 19191 CU 9 PET H12 H 0.440000 1.0080 0 19192 CU 9 PET CD1 CAP -0.115000 12.0110 0 19193 CU 9 PET HD1 HP 0.115000 1.0080 0 19194 CU 9 PET CE1 CAP -0.115000 12.0110 0 19195 CU 9 PET HE1 HP 0.115000 1.0080 0 19196 CU 9 PET CD2 CAP -0.115000 12.0110 0 19197 CU 9 PET HD2 HP 0.115000 1.0080 0 19198 CU 9 PET CE2 CAP -0.115000 12.0110 0 19199 CU 9 PET HE2 HP 0.115000 1.0080 0 19200 CU 9 PET CZ CAP 0.100000 12.0110 0 19201 CU 9 PET C2 CL 0.630000 12.0110 0 19202 CU 9 PET O21 OBL -0.520000 15.9990 0 19203 CU 9 PET O22 OSL -0.340000 15.9990 0 19204 CU 9 PET C4 CTL2 -0.050000 12.0110 0 19205 CU 9 PET H41 HAL2 0.090000 1.0080 0 19206 CU 9 PET H42 HAL2 0.090000 1.0080 0 19207 CV 1 PET C2 CD 0.750000 12.0110 0 19208 CV 1 PET O21 OB -0.550000 15.9990 0 19209 CV 1 PET O22 OH1 -0.610000 15.9990 0 19210 CV 1 PET CZ CAP -0.030000 12.0110 0 19211 CV 1 PET H22 H 0.440000 1.0080 0 19212 CV 1 PET CD1 CAP -0.115000 12.0110 0 19213 CV 1 PET HD1 HP 0.115000 1.0080 0 19214 CV 1 PET CE1 CAP -0.115000 12.0110 0 19215 CV 1 PET HE1 HP 0.115000 1.0080 0 19216 CV 1 PET CD2 CAP -0.115000 12.0110 0 19217 CV 1 PET HD2 HP 0.115000 1.0080 0 19218 CV 1 PET CE2 CAP -0.115000 12.0110 0 19219 CV 1 PET HE2 HP 0.115000 1.0080 0 19220 CV 1 PET CG CAP 0.100000 12.0110 0 19221 CV 1 PET C1 CL 0.630000 12.0110 0 19222 CV 1 PET O11 OBL -0.520000 15.9990 0 19223 CV 1 PET O12 OSL -0.340000 15.9990 0 19224 CV 1 PET C3 CTL2 -0.050000 12.0110 0 19225 CV 1 PET H31 HAL2 0.090000 1.0080 0 19226 CV 1 PET H32 HAL2 0.090000 1.0080 0 19227 CV 2 PET CD1 CAP -0.115000 12.0110 0 19228 CV 2 PET HD1 HP 0.115000 1.0080 0 19229 CV 2 PET CE1 CAP -0.115000 12.0110 0 19230 CV 2 PET HE1 HP 0.115000 1.0080 0 19231 CV 2 PET CD2 CAP -0.115000 12.0110 0 19232 CV 2 PET HD2 HP 0.115000 1.0080 0 19233 CV 2 PET CE2 CAP -0.115000 12.0110 0 19234 CV 2 PET HE2 HP 0.115000 1.0080 0 19235 CV 2 PET CG CAP 0.100000 12.0110 0 19236 CV 2 PET C1 CL 0.630000 12.0110 0 19237 CV 2 PET O11 OBL -0.520000 15.9990 0 19238 CV 2 PET O12 OSL -0.340000 15.9990 0 19239 CV 2 PET C3 CTL2 -0.050000 12.0110 0 19240 CV 2 PET H31 HAL2 0.090000 1.0080 0 19241 CV 2 PET H32 HAL2 0.090000 1.0080 0 19242 CV 2 PET CZ CAP 0.100000 12.0110 0 19243 CV 2 PET C2 CL 0.630000 12.0110 0 19244 CV 2 PET O21 OBL -0.520000 15.9990 0 19245 CV 2 PET O22 OSL -0.340000 15.9990 0 19246 CV 2 PET C4 CTL2 -0.050000 12.0110 0 19247 CV 2 PET H41 HAL2 0.090000 1.0080 0 19248 CV 2 PET H42 HAL2 0.090000 1.0080 0 19249 CV 3 PET CD1 CAP -0.115000 12.0110 0 19250 CV 3 PET HD1 HP 0.115000 1.0080 0 19251 CV 3 PET CE1 CAP -0.115000 12.0110 0 19252 CV 3 PET HE1 HP 0.115000 1.0080 0 19253 CV 3 PET CD2 CAP -0.115000 12.0110 0 19254 CV 3 PET HD2 HP 0.115000 1.0080 0 19255 CV 3 PET CE2 CAP -0.115000 12.0110 0 19256 CV 3 PET HE2 HP 0.115000 1.0080 0 19257 CV 3 PET CG CAP 0.100000 12.0110 0 19258 CV 3 PET C1 CL 0.630000 12.0110 0 19259 CV 3 PET O11 OBL -0.520000 15.9990 0 19260 CV 3 PET O12 OSL -0.340000 15.9990 0 19261 CV 3 PET C3 CTL2 -0.050000 12.0110 0 19262 CV 3 PET H31 HAL2 0.090000 1.0080 0 19263 CV 3 PET H32 HAL2 0.090000 1.0080 0 19264 CV 3 PET CZ CAP 0.100000 12.0110 0 19265 CV 3 PET C2 CL 0.630000 12.0110 0 19266 CV 3 PET O21 OBL -0.520000 15.9990 0 19267 CV 3 PET O22 OSL -0.340000 15.9990 0 19268 CV 3 PET C4 CTL2 -0.050000 12.0110 0 19269 CV 3 PET H41 HAL2 0.090000 1.0080 0 19270 CV 3 PET H42 HAL2 0.090000 1.0080 0 19271 CV 4 PET CD1 CAP -0.115000 12.0110 0 19272 CV 4 PET HD1 HP 0.115000 1.0080 0 19273 CV 4 PET CE1 CAP -0.115000 12.0110 0 19274 CV 4 PET HE1 HP 0.115000 1.0080 0 19275 CV 4 PET CD2 CAP -0.115000 12.0110 0 19276 CV 4 PET HD2 HP 0.115000 1.0080 0 19277 CV 4 PET CE2 CAP -0.115000 12.0110 0 19278 CV 4 PET HE2 HP 0.115000 1.0080 0 19279 CV 4 PET CG CAP 0.100000 12.0110 0 19280 CV 4 PET C1 CL 0.630000 12.0110 0 19281 CV 4 PET O11 OBL -0.520000 15.9990 0 19282 CV 4 PET O12 OSL -0.340000 15.9990 0 19283 CV 4 PET C3 CTL2 -0.050000 12.0110 0 19284 CV 4 PET H31 HAL2 0.090000 1.0080 0 19285 CV 4 PET H32 HAL2 0.090000 1.0080 0 19286 CV 4 PET CZ CAP 0.100000 12.0110 0 19287 CV 4 PET C2 CL 0.630000 12.0110 0 19288 CV 4 PET O21 OBL -0.520000 15.9990 0 19289 CV 4 PET O22 OSL -0.340000 15.9990 0 19290 CV 4 PET C4 CTL2 -0.050000 12.0110 0 19291 CV 4 PET H41 HAL2 0.090000 1.0080 0 19292 CV 4 PET H42 HAL2 0.090000 1.0080 0 19293 CV 5 PET CD1 CAP -0.115000 12.0110 0 19294 CV 5 PET HD1 HP 0.115000 1.0080 0 19295 CV 5 PET CE1 CAP -0.115000 12.0110 0 19296 CV 5 PET HE1 HP 0.115000 1.0080 0 19297 CV 5 PET CD2 CAP -0.115000 12.0110 0 19298 CV 5 PET HD2 HP 0.115000 1.0080 0 19299 CV 5 PET CE2 CAP -0.115000 12.0110 0 19300 CV 5 PET HE2 HP 0.115000 1.0080 0 19301 CV 5 PET CG CAP 0.100000 12.0110 0 19302 CV 5 PET C1 CL 0.630000 12.0110 0 19303 CV 5 PET O11 OBL -0.520000 15.9990 0 19304 CV 5 PET O12 OSL -0.340000 15.9990 0 19305 CV 5 PET C3 CTL2 -0.050000 12.0110 0 19306 CV 5 PET H31 HAL2 0.090000 1.0080 0 19307 CV 5 PET H32 HAL2 0.090000 1.0080 0 19308 CV 5 PET CZ CAP 0.100000 12.0110 0 19309 CV 5 PET C2 CL 0.630000 12.0110 0 19310 CV 5 PET O21 OBL -0.520000 15.9990 0 19311 CV 5 PET O22 OSL -0.340000 15.9990 0 19312 CV 5 PET C4 CTL2 -0.050000 12.0110 0 19313 CV 5 PET H41 HAL2 0.090000 1.0080 0 19314 CV 5 PET H42 HAL2 0.090000 1.0080 0 19315 CV 6 PET CD1 CAP -0.115000 12.0110 0 19316 CV 6 PET HD1 HP 0.115000 1.0080 0 19317 CV 6 PET CE1 CAP -0.115000 12.0110 0 19318 CV 6 PET HE1 HP 0.115000 1.0080 0 19319 CV 6 PET CD2 CAP -0.115000 12.0110 0 19320 CV 6 PET HD2 HP 0.115000 1.0080 0 19321 CV 6 PET CE2 CAP -0.115000 12.0110 0 19322 CV 6 PET HE2 HP 0.115000 1.0080 0 19323 CV 6 PET CG CAP 0.100000 12.0110 0 19324 CV 6 PET C1 CL 0.630000 12.0110 0 19325 CV 6 PET O11 OBL -0.520000 15.9990 0 19326 CV 6 PET O12 OSL -0.340000 15.9990 0 19327 CV 6 PET C3 CTL2 -0.050000 12.0110 0 19328 CV 6 PET H31 HAL2 0.090000 1.0080 0 19329 CV 6 PET H32 HAL2 0.090000 1.0080 0 19330 CV 6 PET CZ CAP 0.100000 12.0110 0 19331 CV 6 PET C2 CL 0.630000 12.0110 0 19332 CV 6 PET O21 OBL -0.520000 15.9990 0 19333 CV 6 PET O22 OSL -0.340000 15.9990 0 19334 CV 6 PET C4 CTL2 -0.050000 12.0110 0 19335 CV 6 PET H41 HAL2 0.090000 1.0080 0 19336 CV 6 PET H42 HAL2 0.090000 1.0080 0 19337 CV 7 PET CD1 CAP -0.115000 12.0110 0 19338 CV 7 PET HD1 HP 0.115000 1.0080 0 19339 CV 7 PET CE1 CAP -0.115000 12.0110 0 19340 CV 7 PET HE1 HP 0.115000 1.0080 0 19341 CV 7 PET CD2 CAP -0.115000 12.0110 0 19342 CV 7 PET HD2 HP 0.115000 1.0080 0 19343 CV 7 PET CE2 CAP -0.115000 12.0110 0 19344 CV 7 PET HE2 HP 0.115000 1.0080 0 19345 CV 7 PET CG CAP 0.100000 12.0110 0 19346 CV 7 PET C1 CL 0.630000 12.0110 0 19347 CV 7 PET O11 OBL -0.520000 15.9990 0 19348 CV 7 PET O12 OSL -0.340000 15.9990 0 19349 CV 7 PET C3 CTL2 -0.050000 12.0110 0 19350 CV 7 PET H31 HAL2 0.090000 1.0080 0 19351 CV 7 PET H32 HAL2 0.090000 1.0080 0 19352 CV 7 PET CZ CAP 0.100000 12.0110 0 19353 CV 7 PET C2 CL 0.630000 12.0110 0 19354 CV 7 PET O21 OBL -0.520000 15.9990 0 19355 CV 7 PET O22 OSL -0.340000 15.9990 0 19356 CV 7 PET C4 CTL2 -0.050000 12.0110 0 19357 CV 7 PET H41 HAL2 0.090000 1.0080 0 19358 CV 7 PET H42 HAL2 0.090000 1.0080 0 19359 CV 8 PET CD1 CAP -0.115000 12.0110 0 19360 CV 8 PET HD1 HP 0.115000 1.0080 0 19361 CV 8 PET CE1 CAP -0.115000 12.0110 0 19362 CV 8 PET HE1 HP 0.115000 1.0080 0 19363 CV 8 PET CD2 CAP -0.115000 12.0110 0 19364 CV 8 PET HD2 HP 0.115000 1.0080 0 19365 CV 8 PET CE2 CAP -0.115000 12.0110 0 19366 CV 8 PET HE2 HP 0.115000 1.0080 0 19367 CV 8 PET CG CAP 0.100000 12.0110 0 19368 CV 8 PET C1 CL 0.630000 12.0110 0 19369 CV 8 PET O11 OBL -0.520000 15.9990 0 19370 CV 8 PET O12 OSL -0.340000 15.9990 0 19371 CV 8 PET C3 CTL2 -0.050000 12.0110 0 19372 CV 8 PET H31 HAL2 0.090000 1.0080 0 19373 CV 8 PET H32 HAL2 0.090000 1.0080 0 19374 CV 8 PET CZ CAP 0.100000 12.0110 0 19375 CV 8 PET C2 CL 0.630000 12.0110 0 19376 CV 8 PET O21 OBL -0.520000 15.9990 0 19377 CV 8 PET O22 OSL -0.340000 15.9990 0 19378 CV 8 PET C4 CTL2 -0.050000 12.0110 0 19379 CV 8 PET H41 HAL2 0.090000 1.0080 0 19380 CV 8 PET H42 HAL2 0.090000 1.0080 0 19381 CV 9 PET C1 CD 0.750000 12.0110 0 19382 CV 9 PET O11 OB -0.550000 15.9990 0 19383 CV 9 PET O12 OH1 -0.610000 15.9990 0 19384 CV 9 PET CG CAP -0.030000 12.0110 0 19385 CV 9 PET H12 H 0.440000 1.0080 0 19386 CV 9 PET CD1 CAP -0.115000 12.0110 0 19387 CV 9 PET HD1 HP 0.115000 1.0080 0 19388 CV 9 PET CE1 CAP -0.115000 12.0110 0 19389 CV 9 PET HE1 HP 0.115000 1.0080 0 19390 CV 9 PET CD2 CAP -0.115000 12.0110 0 19391 CV 9 PET HD2 HP 0.115000 1.0080 0 19392 CV 9 PET CE2 CAP -0.115000 12.0110 0 19393 CV 9 PET HE2 HP 0.115000 1.0080 0 19394 CV 9 PET CZ CAP 0.100000 12.0110 0 19395 CV 9 PET C2 CL 0.630000 12.0110 0 19396 CV 9 PET O21 OBL -0.520000 15.9990 0 19397 CV 9 PET O22 OSL -0.340000 15.9990 0 19398 CV 9 PET C4 CTL2 -0.050000 12.0110 0 19399 CV 9 PET H41 HAL2 0.090000 1.0080 0 19400 CV 9 PET H42 HAL2 0.090000 1.0080 0 19401 CW 1 PET C2 CD 0.750000 12.0110 0 19402 CW 1 PET O21 OB -0.550000 15.9990 0 19403 CW 1 PET O22 OH1 -0.610000 15.9990 0 19404 CW 1 PET CZ CAP -0.030000 12.0110 0 19405 CW 1 PET H22 H 0.440000 1.0080 0 19406 CW 1 PET CD1 CAP -0.115000 12.0110 0 19407 CW 1 PET HD1 HP 0.115000 1.0080 0 19408 CW 1 PET CE1 CAP -0.115000 12.0110 0 19409 CW 1 PET HE1 HP 0.115000 1.0080 0 19410 CW 1 PET CD2 CAP -0.115000 12.0110 0 19411 CW 1 PET HD2 HP 0.115000 1.0080 0 19412 CW 1 PET CE2 CAP -0.115000 12.0110 0 19413 CW 1 PET HE2 HP 0.115000 1.0080 0 19414 CW 1 PET CG CAP 0.100000 12.0110 0 19415 CW 1 PET C1 CL 0.630000 12.0110 0 19416 CW 1 PET O11 OBL -0.520000 15.9990 0 19417 CW 1 PET O12 OSL -0.340000 15.9990 0 19418 CW 1 PET C3 CTL2 -0.050000 12.0110 0 19419 CW 1 PET H31 HAL2 0.090000 1.0080 0 19420 CW 1 PET H32 HAL2 0.090000 1.0080 0 19421 CW 2 PET CD1 CAP -0.115000 12.0110 0 19422 CW 2 PET HD1 HP 0.115000 1.0080 0 19423 CW 2 PET CE1 CAP -0.115000 12.0110 0 19424 CW 2 PET HE1 HP 0.115000 1.0080 0 19425 CW 2 PET CD2 CAP -0.115000 12.0110 0 19426 CW 2 PET HD2 HP 0.115000 1.0080 0 19427 CW 2 PET CE2 CAP -0.115000 12.0110 0 19428 CW 2 PET HE2 HP 0.115000 1.0080 0 19429 CW 2 PET CG CAP 0.100000 12.0110 0 19430 CW 2 PET C1 CL 0.630000 12.0110 0 19431 CW 2 PET O11 OBL -0.520000 15.9990 0 19432 CW 2 PET O12 OSL -0.340000 15.9990 0 19433 CW 2 PET C3 CTL2 -0.050000 12.0110 0 19434 CW 2 PET H31 HAL2 0.090000 1.0080 0 19435 CW 2 PET H32 HAL2 0.090000 1.0080 0 19436 CW 2 PET CZ CAP 0.100000 12.0110 0 19437 CW 2 PET C2 CL 0.630000 12.0110 0 19438 CW 2 PET O21 OBL -0.520000 15.9990 0 19439 CW 2 PET O22 OSL -0.340000 15.9990 0 19440 CW 2 PET C4 CTL2 -0.050000 12.0110 0 19441 CW 2 PET H41 HAL2 0.090000 1.0080 0 19442 CW 2 PET H42 HAL2 0.090000 1.0080 0 19443 CW 3 PET CD1 CAP -0.115000 12.0110 0 19444 CW 3 PET HD1 HP 0.115000 1.0080 0 19445 CW 3 PET CE1 CAP -0.115000 12.0110 0 19446 CW 3 PET HE1 HP 0.115000 1.0080 0 19447 CW 3 PET CD2 CAP -0.115000 12.0110 0 19448 CW 3 PET HD2 HP 0.115000 1.0080 0 19449 CW 3 PET CE2 CAP -0.115000 12.0110 0 19450 CW 3 PET HE2 HP 0.115000 1.0080 0 19451 CW 3 PET CG CAP 0.100000 12.0110 0 19452 CW 3 PET C1 CL 0.630000 12.0110 0 19453 CW 3 PET O11 OBL -0.520000 15.9990 0 19454 CW 3 PET O12 OSL -0.340000 15.9990 0 19455 CW 3 PET C3 CTL2 -0.050000 12.0110 0 19456 CW 3 PET H31 HAL2 0.090000 1.0080 0 19457 CW 3 PET H32 HAL2 0.090000 1.0080 0 19458 CW 3 PET CZ CAP 0.100000 12.0110 0 19459 CW 3 PET C2 CL 0.630000 12.0110 0 19460 CW 3 PET O21 OBL -0.520000 15.9990 0 19461 CW 3 PET O22 OSL -0.340000 15.9990 0 19462 CW 3 PET C4 CTL2 -0.050000 12.0110 0 19463 CW 3 PET H41 HAL2 0.090000 1.0080 0 19464 CW 3 PET H42 HAL2 0.090000 1.0080 0 19465 CW 4 PET CD1 CAP -0.115000 12.0110 0 19466 CW 4 PET HD1 HP 0.115000 1.0080 0 19467 CW 4 PET CE1 CAP -0.115000 12.0110 0 19468 CW 4 PET HE1 HP 0.115000 1.0080 0 19469 CW 4 PET CD2 CAP -0.115000 12.0110 0 19470 CW 4 PET HD2 HP 0.115000 1.0080 0 19471 CW 4 PET CE2 CAP -0.115000 12.0110 0 19472 CW 4 PET HE2 HP 0.115000 1.0080 0 19473 CW 4 PET CG CAP 0.100000 12.0110 0 19474 CW 4 PET C1 CL 0.630000 12.0110 0 19475 CW 4 PET O11 OBL -0.520000 15.9990 0 19476 CW 4 PET O12 OSL -0.340000 15.9990 0 19477 CW 4 PET C3 CTL2 -0.050000 12.0110 0 19478 CW 4 PET H31 HAL2 0.090000 1.0080 0 19479 CW 4 PET H32 HAL2 0.090000 1.0080 0 19480 CW 4 PET CZ CAP 0.100000 12.0110 0 19481 CW 4 PET C2 CL 0.630000 12.0110 0 19482 CW 4 PET O21 OBL -0.520000 15.9990 0 19483 CW 4 PET O22 OSL -0.340000 15.9990 0 19484 CW 4 PET C4 CTL2 -0.050000 12.0110 0 19485 CW 4 PET H41 HAL2 0.090000 1.0080 0 19486 CW 4 PET H42 HAL2 0.090000 1.0080 0 19487 CW 5 PET CD1 CAP -0.115000 12.0110 0 19488 CW 5 PET HD1 HP 0.115000 1.0080 0 19489 CW 5 PET CE1 CAP -0.115000 12.0110 0 19490 CW 5 PET HE1 HP 0.115000 1.0080 0 19491 CW 5 PET CD2 CAP -0.115000 12.0110 0 19492 CW 5 PET HD2 HP 0.115000 1.0080 0 19493 CW 5 PET CE2 CAP -0.115000 12.0110 0 19494 CW 5 PET HE2 HP 0.115000 1.0080 0 19495 CW 5 PET CG CAP 0.100000 12.0110 0 19496 CW 5 PET C1 CL 0.630000 12.0110 0 19497 CW 5 PET O11 OBL -0.520000 15.9990 0 19498 CW 5 PET O12 OSL -0.340000 15.9990 0 19499 CW 5 PET C3 CTL2 -0.050000 12.0110 0 19500 CW 5 PET H31 HAL2 0.090000 1.0080 0 19501 CW 5 PET H32 HAL2 0.090000 1.0080 0 19502 CW 5 PET CZ CAP 0.100000 12.0110 0 19503 CW 5 PET C2 CL 0.630000 12.0110 0 19504 CW 5 PET O21 OBL -0.520000 15.9990 0 19505 CW 5 PET O22 OSL -0.340000 15.9990 0 19506 CW 5 PET C4 CTL2 -0.050000 12.0110 0 19507 CW 5 PET H41 HAL2 0.090000 1.0080 0 19508 CW 5 PET H42 HAL2 0.090000 1.0080 0 19509 CW 6 PET CD1 CAP -0.115000 12.0110 0 19510 CW 6 PET HD1 HP 0.115000 1.0080 0 19511 CW 6 PET CE1 CAP -0.115000 12.0110 0 19512 CW 6 PET HE1 HP 0.115000 1.0080 0 19513 CW 6 PET CD2 CAP -0.115000 12.0110 0 19514 CW 6 PET HD2 HP 0.115000 1.0080 0 19515 CW 6 PET CE2 CAP -0.115000 12.0110 0 19516 CW 6 PET HE2 HP 0.115000 1.0080 0 19517 CW 6 PET CG CAP 0.100000 12.0110 0 19518 CW 6 PET C1 CL 0.630000 12.0110 0 19519 CW 6 PET O11 OBL -0.520000 15.9990 0 19520 CW 6 PET O12 OSL -0.340000 15.9990 0 19521 CW 6 PET C3 CTL2 -0.050000 12.0110 0 19522 CW 6 PET H31 HAL2 0.090000 1.0080 0 19523 CW 6 PET H32 HAL2 0.090000 1.0080 0 19524 CW 6 PET CZ CAP 0.100000 12.0110 0 19525 CW 6 PET C2 CL 0.630000 12.0110 0 19526 CW 6 PET O21 OBL -0.520000 15.9990 0 19527 CW 6 PET O22 OSL -0.340000 15.9990 0 19528 CW 6 PET C4 CTL2 -0.050000 12.0110 0 19529 CW 6 PET H41 HAL2 0.090000 1.0080 0 19530 CW 6 PET H42 HAL2 0.090000 1.0080 0 19531 CW 7 PET CD1 CAP -0.115000 12.0110 0 19532 CW 7 PET HD1 HP 0.115000 1.0080 0 19533 CW 7 PET CE1 CAP -0.115000 12.0110 0 19534 CW 7 PET HE1 HP 0.115000 1.0080 0 19535 CW 7 PET CD2 CAP -0.115000 12.0110 0 19536 CW 7 PET HD2 HP 0.115000 1.0080 0 19537 CW 7 PET CE2 CAP -0.115000 12.0110 0 19538 CW 7 PET HE2 HP 0.115000 1.0080 0 19539 CW 7 PET CG CAP 0.100000 12.0110 0 19540 CW 7 PET C1 CL 0.630000 12.0110 0 19541 CW 7 PET O11 OBL -0.520000 15.9990 0 19542 CW 7 PET O12 OSL -0.340000 15.9990 0 19543 CW 7 PET C3 CTL2 -0.050000 12.0110 0 19544 CW 7 PET H31 HAL2 0.090000 1.0080 0 19545 CW 7 PET H32 HAL2 0.090000 1.0080 0 19546 CW 7 PET CZ CAP 0.100000 12.0110 0 19547 CW 7 PET C2 CL 0.630000 12.0110 0 19548 CW 7 PET O21 OBL -0.520000 15.9990 0 19549 CW 7 PET O22 OSL -0.340000 15.9990 0 19550 CW 7 PET C4 CTL2 -0.050000 12.0110 0 19551 CW 7 PET H41 HAL2 0.090000 1.0080 0 19552 CW 7 PET H42 HAL2 0.090000 1.0080 0 19553 CW 8 PET CD1 CAP -0.115000 12.0110 0 19554 CW 8 PET HD1 HP 0.115000 1.0080 0 19555 CW 8 PET CE1 CAP -0.115000 12.0110 0 19556 CW 8 PET HE1 HP 0.115000 1.0080 0 19557 CW 8 PET CD2 CAP -0.115000 12.0110 0 19558 CW 8 PET HD2 HP 0.115000 1.0080 0 19559 CW 8 PET CE2 CAP -0.115000 12.0110 0 19560 CW 8 PET HE2 HP 0.115000 1.0080 0 19561 CW 8 PET CG CAP 0.100000 12.0110 0 19562 CW 8 PET C1 CL 0.630000 12.0110 0 19563 CW 8 PET O11 OBL -0.520000 15.9990 0 19564 CW 8 PET O12 OSL -0.340000 15.9990 0 19565 CW 8 PET C3 CTL2 -0.050000 12.0110 0 19566 CW 8 PET H31 HAL2 0.090000 1.0080 0 19567 CW 8 PET H32 HAL2 0.090000 1.0080 0 19568 CW 8 PET CZ CAP 0.100000 12.0110 0 19569 CW 8 PET C2 CL 0.630000 12.0110 0 19570 CW 8 PET O21 OBL -0.520000 15.9990 0 19571 CW 8 PET O22 OSL -0.340000 15.9990 0 19572 CW 8 PET C4 CTL2 -0.050000 12.0110 0 19573 CW 8 PET H41 HAL2 0.090000 1.0080 0 19574 CW 8 PET H42 HAL2 0.090000 1.0080 0 19575 CW 9 PET C1 CD 0.750000 12.0110 0 19576 CW 9 PET O11 OB -0.550000 15.9990 0 19577 CW 9 PET O12 OH1 -0.610000 15.9990 0 19578 CW 9 PET CG CAP -0.030000 12.0110 0 19579 CW 9 PET H12 H 0.440000 1.0080 0 19580 CW 9 PET CD1 CAP -0.115000 12.0110 0 19581 CW 9 PET HD1 HP 0.115000 1.0080 0 19582 CW 9 PET CE1 CAP -0.115000 12.0110 0 19583 CW 9 PET HE1 HP 0.115000 1.0080 0 19584 CW 9 PET CD2 CAP -0.115000 12.0110 0 19585 CW 9 PET HD2 HP 0.115000 1.0080 0 19586 CW 9 PET CE2 CAP -0.115000 12.0110 0 19587 CW 9 PET HE2 HP 0.115000 1.0080 0 19588 CW 9 PET CZ CAP 0.100000 12.0110 0 19589 CW 9 PET C2 CL 0.630000 12.0110 0 19590 CW 9 PET O21 OBL -0.520000 15.9990 0 19591 CW 9 PET O22 OSL -0.340000 15.9990 0 19592 CW 9 PET C4 CTL2 -0.050000 12.0110 0 19593 CW 9 PET H41 HAL2 0.090000 1.0080 0 19594 CW 9 PET H42 HAL2 0.090000 1.0080 0 19595 CX 1 PET C2 CD 0.750000 12.0110 0 19596 CX 1 PET O21 OB -0.550000 15.9990 0 19597 CX 1 PET O22 OH1 -0.610000 15.9990 0 19598 CX 1 PET CZ CAP -0.030000 12.0110 0 19599 CX 1 PET H22 H 0.440000 1.0080 0 19600 CX 1 PET CD1 CAP -0.115000 12.0110 0 19601 CX 1 PET HD1 HP 0.115000 1.0080 0 19602 CX 1 PET CE1 CAP -0.115000 12.0110 0 19603 CX 1 PET HE1 HP 0.115000 1.0080 0 19604 CX 1 PET CD2 CAP -0.115000 12.0110 0 19605 CX 1 PET HD2 HP 0.115000 1.0080 0 19606 CX 1 PET CE2 CAP -0.115000 12.0110 0 19607 CX 1 PET HE2 HP 0.115000 1.0080 0 19608 CX 1 PET CG CAP 0.100000 12.0110 0 19609 CX 1 PET C1 CL 0.630000 12.0110 0 19610 CX 1 PET O11 OBL -0.520000 15.9990 0 19611 CX 1 PET O12 OSL -0.340000 15.9990 0 19612 CX 1 PET C3 CTL2 -0.050000 12.0110 0 19613 CX 1 PET H31 HAL2 0.090000 1.0080 0 19614 CX 1 PET H32 HAL2 0.090000 1.0080 0 19615 CX 2 PET CD1 CAP -0.115000 12.0110 0 19616 CX 2 PET HD1 HP 0.115000 1.0080 0 19617 CX 2 PET CE1 CAP -0.115000 12.0110 0 19618 CX 2 PET HE1 HP 0.115000 1.0080 0 19619 CX 2 PET CD2 CAP -0.115000 12.0110 0 19620 CX 2 PET HD2 HP 0.115000 1.0080 0 19621 CX 2 PET CE2 CAP -0.115000 12.0110 0 19622 CX 2 PET HE2 HP 0.115000 1.0080 0 19623 CX 2 PET CG CAP 0.100000 12.0110 0 19624 CX 2 PET C1 CL 0.630000 12.0110 0 19625 CX 2 PET O11 OBL -0.520000 15.9990 0 19626 CX 2 PET O12 OSL -0.340000 15.9990 0 19627 CX 2 PET C3 CTL2 -0.050000 12.0110 0 19628 CX 2 PET H31 HAL2 0.090000 1.0080 0 19629 CX 2 PET H32 HAL2 0.090000 1.0080 0 19630 CX 2 PET CZ CAP 0.100000 12.0110 0 19631 CX 2 PET C2 CL 0.630000 12.0110 0 19632 CX 2 PET O21 OBL -0.520000 15.9990 0 19633 CX 2 PET O22 OSL -0.340000 15.9990 0 19634 CX 2 PET C4 CTL2 -0.050000 12.0110 0 19635 CX 2 PET H41 HAL2 0.090000 1.0080 0 19636 CX 2 PET H42 HAL2 0.090000 1.0080 0 19637 CX 3 PET CD1 CAP -0.115000 12.0110 0 19638 CX 3 PET HD1 HP 0.115000 1.0080 0 19639 CX 3 PET CE1 CAP -0.115000 12.0110 0 19640 CX 3 PET HE1 HP 0.115000 1.0080 0 19641 CX 3 PET CD2 CAP -0.115000 12.0110 0 19642 CX 3 PET HD2 HP 0.115000 1.0080 0 19643 CX 3 PET CE2 CAP -0.115000 12.0110 0 19644 CX 3 PET HE2 HP 0.115000 1.0080 0 19645 CX 3 PET CG CAP 0.100000 12.0110 0 19646 CX 3 PET C1 CL 0.630000 12.0110 0 19647 CX 3 PET O11 OBL -0.520000 15.9990 0 19648 CX 3 PET O12 OSL -0.340000 15.9990 0 19649 CX 3 PET C3 CTL2 -0.050000 12.0110 0 19650 CX 3 PET H31 HAL2 0.090000 1.0080 0 19651 CX 3 PET H32 HAL2 0.090000 1.0080 0 19652 CX 3 PET CZ CAP 0.100000 12.0110 0 19653 CX 3 PET C2 CL 0.630000 12.0110 0 19654 CX 3 PET O21 OBL -0.520000 15.9990 0 19655 CX 3 PET O22 OSL -0.340000 15.9990 0 19656 CX 3 PET C4 CTL2 -0.050000 12.0110 0 19657 CX 3 PET H41 HAL2 0.090000 1.0080 0 19658 CX 3 PET H42 HAL2 0.090000 1.0080 0 19659 CX 4 PET CD1 CAP -0.115000 12.0110 0 19660 CX 4 PET HD1 HP 0.115000 1.0080 0 19661 CX 4 PET CE1 CAP -0.115000 12.0110 0 19662 CX 4 PET HE1 HP 0.115000 1.0080 0 19663 CX 4 PET CD2 CAP -0.115000 12.0110 0 19664 CX 4 PET HD2 HP 0.115000 1.0080 0 19665 CX 4 PET CE2 CAP -0.115000 12.0110 0 19666 CX 4 PET HE2 HP 0.115000 1.0080 0 19667 CX 4 PET CG CAP 0.100000 12.0110 0 19668 CX 4 PET C1 CL 0.630000 12.0110 0 19669 CX 4 PET O11 OBL -0.520000 15.9990 0 19670 CX 4 PET O12 OSL -0.340000 15.9990 0 19671 CX 4 PET C3 CTL2 -0.050000 12.0110 0 19672 CX 4 PET H31 HAL2 0.090000 1.0080 0 19673 CX 4 PET H32 HAL2 0.090000 1.0080 0 19674 CX 4 PET CZ CAP 0.100000 12.0110 0 19675 CX 4 PET C2 CL 0.630000 12.0110 0 19676 CX 4 PET O21 OBL -0.520000 15.9990 0 19677 CX 4 PET O22 OSL -0.340000 15.9990 0 19678 CX 4 PET C4 CTL2 -0.050000 12.0110 0 19679 CX 4 PET H41 HAL2 0.090000 1.0080 0 19680 CX 4 PET H42 HAL2 0.090000 1.0080 0 19681 CX 5 PET CD1 CAP -0.115000 12.0110 0 19682 CX 5 PET HD1 HP 0.115000 1.0080 0 19683 CX 5 PET CE1 CAP -0.115000 12.0110 0 19684 CX 5 PET HE1 HP 0.115000 1.0080 0 19685 CX 5 PET CD2 CAP -0.115000 12.0110 0 19686 CX 5 PET HD2 HP 0.115000 1.0080 0 19687 CX 5 PET CE2 CAP -0.115000 12.0110 0 19688 CX 5 PET HE2 HP 0.115000 1.0080 0 19689 CX 5 PET CG CAP 0.100000 12.0110 0 19690 CX 5 PET C1 CL 0.630000 12.0110 0 19691 CX 5 PET O11 OBL -0.520000 15.9990 0 19692 CX 5 PET O12 OSL -0.340000 15.9990 0 19693 CX 5 PET C3 CTL2 -0.050000 12.0110 0 19694 CX 5 PET H31 HAL2 0.090000 1.0080 0 19695 CX 5 PET H32 HAL2 0.090000 1.0080 0 19696 CX 5 PET CZ CAP 0.100000 12.0110 0 19697 CX 5 PET C2 CL 0.630000 12.0110 0 19698 CX 5 PET O21 OBL -0.520000 15.9990 0 19699 CX 5 PET O22 OSL -0.340000 15.9990 0 19700 CX 5 PET C4 CTL2 -0.050000 12.0110 0 19701 CX 5 PET H41 HAL2 0.090000 1.0080 0 19702 CX 5 PET H42 HAL2 0.090000 1.0080 0 19703 CX 6 PET CD1 CAP -0.115000 12.0110 0 19704 CX 6 PET HD1 HP 0.115000 1.0080 0 19705 CX 6 PET CE1 CAP -0.115000 12.0110 0 19706 CX 6 PET HE1 HP 0.115000 1.0080 0 19707 CX 6 PET CD2 CAP -0.115000 12.0110 0 19708 CX 6 PET HD2 HP 0.115000 1.0080 0 19709 CX 6 PET CE2 CAP -0.115000 12.0110 0 19710 CX 6 PET HE2 HP 0.115000 1.0080 0 19711 CX 6 PET CG CAP 0.100000 12.0110 0 19712 CX 6 PET C1 CL 0.630000 12.0110 0 19713 CX 6 PET O11 OBL -0.520000 15.9990 0 19714 CX 6 PET O12 OSL -0.340000 15.9990 0 19715 CX 6 PET C3 CTL2 -0.050000 12.0110 0 19716 CX 6 PET H31 HAL2 0.090000 1.0080 0 19717 CX 6 PET H32 HAL2 0.090000 1.0080 0 19718 CX 6 PET CZ CAP 0.100000 12.0110 0 19719 CX 6 PET C2 CL 0.630000 12.0110 0 19720 CX 6 PET O21 OBL -0.520000 15.9990 0 19721 CX 6 PET O22 OSL -0.340000 15.9990 0 19722 CX 6 PET C4 CTL2 -0.050000 12.0110 0 19723 CX 6 PET H41 HAL2 0.090000 1.0080 0 19724 CX 6 PET H42 HAL2 0.090000 1.0080 0 19725 CX 7 PET CD1 CAP -0.115000 12.0110 0 19726 CX 7 PET HD1 HP 0.115000 1.0080 0 19727 CX 7 PET CE1 CAP -0.115000 12.0110 0 19728 CX 7 PET HE1 HP 0.115000 1.0080 0 19729 CX 7 PET CD2 CAP -0.115000 12.0110 0 19730 CX 7 PET HD2 HP 0.115000 1.0080 0 19731 CX 7 PET CE2 CAP -0.115000 12.0110 0 19732 CX 7 PET HE2 HP 0.115000 1.0080 0 19733 CX 7 PET CG CAP 0.100000 12.0110 0 19734 CX 7 PET C1 CL 0.630000 12.0110 0 19735 CX 7 PET O11 OBL -0.520000 15.9990 0 19736 CX 7 PET O12 OSL -0.340000 15.9990 0 19737 CX 7 PET C3 CTL2 -0.050000 12.0110 0 19738 CX 7 PET H31 HAL2 0.090000 1.0080 0 19739 CX 7 PET H32 HAL2 0.090000 1.0080 0 19740 CX 7 PET CZ CAP 0.100000 12.0110 0 19741 CX 7 PET C2 CL 0.630000 12.0110 0 19742 CX 7 PET O21 OBL -0.520000 15.9990 0 19743 CX 7 PET O22 OSL -0.340000 15.9990 0 19744 CX 7 PET C4 CTL2 -0.050000 12.0110 0 19745 CX 7 PET H41 HAL2 0.090000 1.0080 0 19746 CX 7 PET H42 HAL2 0.090000 1.0080 0 19747 CX 8 PET CD1 CAP -0.115000 12.0110 0 19748 CX 8 PET HD1 HP 0.115000 1.0080 0 19749 CX 8 PET CE1 CAP -0.115000 12.0110 0 19750 CX 8 PET HE1 HP 0.115000 1.0080 0 19751 CX 8 PET CD2 CAP -0.115000 12.0110 0 19752 CX 8 PET HD2 HP 0.115000 1.0080 0 19753 CX 8 PET CE2 CAP -0.115000 12.0110 0 19754 CX 8 PET HE2 HP 0.115000 1.0080 0 19755 CX 8 PET CG CAP 0.100000 12.0110 0 19756 CX 8 PET C1 CL 0.630000 12.0110 0 19757 CX 8 PET O11 OBL -0.520000 15.9990 0 19758 CX 8 PET O12 OSL -0.340000 15.9990 0 19759 CX 8 PET C3 CTL2 -0.050000 12.0110 0 19760 CX 8 PET H31 HAL2 0.090000 1.0080 0 19761 CX 8 PET H32 HAL2 0.090000 1.0080 0 19762 CX 8 PET CZ CAP 0.100000 12.0110 0 19763 CX 8 PET C2 CL 0.630000 12.0110 0 19764 CX 8 PET O21 OBL -0.520000 15.9990 0 19765 CX 8 PET O22 OSL -0.340000 15.9990 0 19766 CX 8 PET C4 CTL2 -0.050000 12.0110 0 19767 CX 8 PET H41 HAL2 0.090000 1.0080 0 19768 CX 8 PET H42 HAL2 0.090000 1.0080 0 19769 CX 9 PET C1 CD 0.750000 12.0110 0 19770 CX 9 PET O11 OB -0.550000 15.9990 0 19771 CX 9 PET O12 OH1 -0.610000 15.9990 0 19772 CX 9 PET CG CAP -0.030000 12.0110 0 19773 CX 9 PET H12 H 0.440000 1.0080 0 19774 CX 9 PET CD1 CAP -0.115000 12.0110 0 19775 CX 9 PET HD1 HP 0.115000 1.0080 0 19776 CX 9 PET CE1 CAP -0.115000 12.0110 0 19777 CX 9 PET HE1 HP 0.115000 1.0080 0 19778 CX 9 PET CD2 CAP -0.115000 12.0110 0 19779 CX 9 PET HD2 HP 0.115000 1.0080 0 19780 CX 9 PET CE2 CAP -0.115000 12.0110 0 19781 CX 9 PET HE2 HP 0.115000 1.0080 0 19782 CX 9 PET CZ CAP 0.100000 12.0110 0 19783 CX 9 PET C2 CL 0.630000 12.0110 0 19784 CX 9 PET O21 OBL -0.520000 15.9990 0 19785 CX 9 PET O22 OSL -0.340000 15.9990 0 19786 CX 9 PET C4 CTL2 -0.050000 12.0110 0 19787 CX 9 PET H41 HAL2 0.090000 1.0080 0 19788 CX 9 PET H42 HAL2 0.090000 1.0080 0 19789 CY 1 PET C2 CD 0.750000 12.0110 0 19790 CY 1 PET O21 OB -0.550000 15.9990 0 19791 CY 1 PET O22 OH1 -0.610000 15.9990 0 19792 CY 1 PET CZ CAP -0.030000 12.0110 0 19793 CY 1 PET H22 H 0.440000 1.0080 0 19794 CY 1 PET CD1 CAP -0.115000 12.0110 0 19795 CY 1 PET HD1 HP 0.115000 1.0080 0 19796 CY 1 PET CE1 CAP -0.115000 12.0110 0 19797 CY 1 PET HE1 HP 0.115000 1.0080 0 19798 CY 1 PET CD2 CAP -0.115000 12.0110 0 19799 CY 1 PET HD2 HP 0.115000 1.0080 0 19800 CY 1 PET CE2 CAP -0.115000 12.0110 0 19801 CY 1 PET HE2 HP 0.115000 1.0080 0 19802 CY 1 PET CG CAP 0.100000 12.0110 0 19803 CY 1 PET C1 CL 0.630000 12.0110 0 19804 CY 1 PET O11 OBL -0.520000 15.9990 0 19805 CY 1 PET O12 OSL -0.340000 15.9990 0 19806 CY 1 PET C3 CTL2 -0.050000 12.0110 0 19807 CY 1 PET H31 HAL2 0.090000 1.0080 0 19808 CY 1 PET H32 HAL2 0.090000 1.0080 0 19809 CY 2 PET CD1 CAP -0.115000 12.0110 0 19810 CY 2 PET HD1 HP 0.115000 1.0080 0 19811 CY 2 PET CE1 CAP -0.115000 12.0110 0 19812 CY 2 PET HE1 HP 0.115000 1.0080 0 19813 CY 2 PET CD2 CAP -0.115000 12.0110 0 19814 CY 2 PET HD2 HP 0.115000 1.0080 0 19815 CY 2 PET CE2 CAP -0.115000 12.0110 0 19816 CY 2 PET HE2 HP 0.115000 1.0080 0 19817 CY 2 PET CG CAP 0.100000 12.0110 0 19818 CY 2 PET C1 CL 0.630000 12.0110 0 19819 CY 2 PET O11 OBL -0.520000 15.9990 0 19820 CY 2 PET O12 OSL -0.340000 15.9990 0 19821 CY 2 PET C3 CTL2 -0.050000 12.0110 0 19822 CY 2 PET H31 HAL2 0.090000 1.0080 0 19823 CY 2 PET H32 HAL2 0.090000 1.0080 0 19824 CY 2 PET CZ CAP 0.100000 12.0110 0 19825 CY 2 PET C2 CL 0.630000 12.0110 0 19826 CY 2 PET O21 OBL -0.520000 15.9990 0 19827 CY 2 PET O22 OSL -0.340000 15.9990 0 19828 CY 2 PET C4 CTL2 -0.050000 12.0110 0 19829 CY 2 PET H41 HAL2 0.090000 1.0080 0 19830 CY 2 PET H42 HAL2 0.090000 1.0080 0 19831 CY 3 PET CD1 CAP -0.115000 12.0110 0 19832 CY 3 PET HD1 HP 0.115000 1.0080 0 19833 CY 3 PET CE1 CAP -0.115000 12.0110 0 19834 CY 3 PET HE1 HP 0.115000 1.0080 0 19835 CY 3 PET CD2 CAP -0.115000 12.0110 0 19836 CY 3 PET HD2 HP 0.115000 1.0080 0 19837 CY 3 PET CE2 CAP -0.115000 12.0110 0 19838 CY 3 PET HE2 HP 0.115000 1.0080 0 19839 CY 3 PET CG CAP 0.100000 12.0110 0 19840 CY 3 PET C1 CL 0.630000 12.0110 0 19841 CY 3 PET O11 OBL -0.520000 15.9990 0 19842 CY 3 PET O12 OSL -0.340000 15.9990 0 19843 CY 3 PET C3 CTL2 -0.050000 12.0110 0 19844 CY 3 PET H31 HAL2 0.090000 1.0080 0 19845 CY 3 PET H32 HAL2 0.090000 1.0080 0 19846 CY 3 PET CZ CAP 0.100000 12.0110 0 19847 CY 3 PET C2 CL 0.630000 12.0110 0 19848 CY 3 PET O21 OBL -0.520000 15.9990 0 19849 CY 3 PET O22 OSL -0.340000 15.9990 0 19850 CY 3 PET C4 CTL2 -0.050000 12.0110 0 19851 CY 3 PET H41 HAL2 0.090000 1.0080 0 19852 CY 3 PET H42 HAL2 0.090000 1.0080 0 19853 CY 4 PET CD1 CAP -0.115000 12.0110 0 19854 CY 4 PET HD1 HP 0.115000 1.0080 0 19855 CY 4 PET CE1 CAP -0.115000 12.0110 0 19856 CY 4 PET HE1 HP 0.115000 1.0080 0 19857 CY 4 PET CD2 CAP -0.115000 12.0110 0 19858 CY 4 PET HD2 HP 0.115000 1.0080 0 19859 CY 4 PET CE2 CAP -0.115000 12.0110 0 19860 CY 4 PET HE2 HP 0.115000 1.0080 0 19861 CY 4 PET CG CAP 0.100000 12.0110 0 19862 CY 4 PET C1 CL 0.630000 12.0110 0 19863 CY 4 PET O11 OBL -0.520000 15.9990 0 19864 CY 4 PET O12 OSL -0.340000 15.9990 0 19865 CY 4 PET C3 CTL2 -0.050000 12.0110 0 19866 CY 4 PET H31 HAL2 0.090000 1.0080 0 19867 CY 4 PET H32 HAL2 0.090000 1.0080 0 19868 CY 4 PET CZ CAP 0.100000 12.0110 0 19869 CY 4 PET C2 CL 0.630000 12.0110 0 19870 CY 4 PET O21 OBL -0.520000 15.9990 0 19871 CY 4 PET O22 OSL -0.340000 15.9990 0 19872 CY 4 PET C4 CTL2 -0.050000 12.0110 0 19873 CY 4 PET H41 HAL2 0.090000 1.0080 0 19874 CY 4 PET H42 HAL2 0.090000 1.0080 0 19875 CY 5 PET CD1 CAP -0.115000 12.0110 0 19876 CY 5 PET HD1 HP 0.115000 1.0080 0 19877 CY 5 PET CE1 CAP -0.115000 12.0110 0 19878 CY 5 PET HE1 HP 0.115000 1.0080 0 19879 CY 5 PET CD2 CAP -0.115000 12.0110 0 19880 CY 5 PET HD2 HP 0.115000 1.0080 0 19881 CY 5 PET CE2 CAP -0.115000 12.0110 0 19882 CY 5 PET HE2 HP 0.115000 1.0080 0 19883 CY 5 PET CG CAP 0.100000 12.0110 0 19884 CY 5 PET C1 CL 0.630000 12.0110 0 19885 CY 5 PET O11 OBL -0.520000 15.9990 0 19886 CY 5 PET O12 OSL -0.340000 15.9990 0 19887 CY 5 PET C3 CTL2 -0.050000 12.0110 0 19888 CY 5 PET H31 HAL2 0.090000 1.0080 0 19889 CY 5 PET H32 HAL2 0.090000 1.0080 0 19890 CY 5 PET CZ CAP 0.100000 12.0110 0 19891 CY 5 PET C2 CL 0.630000 12.0110 0 19892 CY 5 PET O21 OBL -0.520000 15.9990 0 19893 CY 5 PET O22 OSL -0.340000 15.9990 0 19894 CY 5 PET C4 CTL2 -0.050000 12.0110 0 19895 CY 5 PET H41 HAL2 0.090000 1.0080 0 19896 CY 5 PET H42 HAL2 0.090000 1.0080 0 19897 CY 6 PET CD1 CAP -0.115000 12.0110 0 19898 CY 6 PET HD1 HP 0.115000 1.0080 0 19899 CY 6 PET CE1 CAP -0.115000 12.0110 0 19900 CY 6 PET HE1 HP 0.115000 1.0080 0 19901 CY 6 PET CD2 CAP -0.115000 12.0110 0 19902 CY 6 PET HD2 HP 0.115000 1.0080 0 19903 CY 6 PET CE2 CAP -0.115000 12.0110 0 19904 CY 6 PET HE2 HP 0.115000 1.0080 0 19905 CY 6 PET CG CAP 0.100000 12.0110 0 19906 CY 6 PET C1 CL 0.630000 12.0110 0 19907 CY 6 PET O11 OBL -0.520000 15.9990 0 19908 CY 6 PET O12 OSL -0.340000 15.9990 0 19909 CY 6 PET C3 CTL2 -0.050000 12.0110 0 19910 CY 6 PET H31 HAL2 0.090000 1.0080 0 19911 CY 6 PET H32 HAL2 0.090000 1.0080 0 19912 CY 6 PET CZ CAP 0.100000 12.0110 0 19913 CY 6 PET C2 CL 0.630000 12.0110 0 19914 CY 6 PET O21 OBL -0.520000 15.9990 0 19915 CY 6 PET O22 OSL -0.340000 15.9990 0 19916 CY 6 PET C4 CTL2 -0.050000 12.0110 0 19917 CY 6 PET H41 HAL2 0.090000 1.0080 0 19918 CY 6 PET H42 HAL2 0.090000 1.0080 0 19919 CY 7 PET CD1 CAP -0.115000 12.0110 0 19920 CY 7 PET HD1 HP 0.115000 1.0080 0 19921 CY 7 PET CE1 CAP -0.115000 12.0110 0 19922 CY 7 PET HE1 HP 0.115000 1.0080 0 19923 CY 7 PET CD2 CAP -0.115000 12.0110 0 19924 CY 7 PET HD2 HP 0.115000 1.0080 0 19925 CY 7 PET CE2 CAP -0.115000 12.0110 0 19926 CY 7 PET HE2 HP 0.115000 1.0080 0 19927 CY 7 PET CG CAP 0.100000 12.0110 0 19928 CY 7 PET C1 CL 0.630000 12.0110 0 19929 CY 7 PET O11 OBL -0.520000 15.9990 0 19930 CY 7 PET O12 OSL -0.340000 15.9990 0 19931 CY 7 PET C3 CTL2 -0.050000 12.0110 0 19932 CY 7 PET H31 HAL2 0.090000 1.0080 0 19933 CY 7 PET H32 HAL2 0.090000 1.0080 0 19934 CY 7 PET CZ CAP 0.100000 12.0110 0 19935 CY 7 PET C2 CL 0.630000 12.0110 0 19936 CY 7 PET O21 OBL -0.520000 15.9990 0 19937 CY 7 PET O22 OSL -0.340000 15.9990 0 19938 CY 7 PET C4 CTL2 -0.050000 12.0110 0 19939 CY 7 PET H41 HAL2 0.090000 1.0080 0 19940 CY 7 PET H42 HAL2 0.090000 1.0080 0 19941 CY 8 PET CD1 CAP -0.115000 12.0110 0 19942 CY 8 PET HD1 HP 0.115000 1.0080 0 19943 CY 8 PET CE1 CAP -0.115000 12.0110 0 19944 CY 8 PET HE1 HP 0.115000 1.0080 0 19945 CY 8 PET CD2 CAP -0.115000 12.0110 0 19946 CY 8 PET HD2 HP 0.115000 1.0080 0 19947 CY 8 PET CE2 CAP -0.115000 12.0110 0 19948 CY 8 PET HE2 HP 0.115000 1.0080 0 19949 CY 8 PET CG CAP 0.100000 12.0110 0 19950 CY 8 PET C1 CL 0.630000 12.0110 0 19951 CY 8 PET O11 OBL -0.520000 15.9990 0 19952 CY 8 PET O12 OSL -0.340000 15.9990 0 19953 CY 8 PET C3 CTL2 -0.050000 12.0110 0 19954 CY 8 PET H31 HAL2 0.090000 1.0080 0 19955 CY 8 PET H32 HAL2 0.090000 1.0080 0 19956 CY 8 PET CZ CAP 0.100000 12.0110 0 19957 CY 8 PET C2 CL 0.630000 12.0110 0 19958 CY 8 PET O21 OBL -0.520000 15.9990 0 19959 CY 8 PET O22 OSL -0.340000 15.9990 0 19960 CY 8 PET C4 CTL2 -0.050000 12.0110 0 19961 CY 8 PET H41 HAL2 0.090000 1.0080 0 19962 CY 8 PET H42 HAL2 0.090000 1.0080 0 19963 CY 9 PET C1 CD 0.750000 12.0110 0 19964 CY 9 PET O11 OB -0.550000 15.9990 0 19965 CY 9 PET O12 OH1 -0.610000 15.9990 0 19966 CY 9 PET CG CAP -0.030000 12.0110 0 19967 CY 9 PET H12 H 0.440000 1.0080 0 19968 CY 9 PET CD1 CAP -0.115000 12.0110 0 19969 CY 9 PET HD1 HP 0.115000 1.0080 0 19970 CY 9 PET CE1 CAP -0.115000 12.0110 0 19971 CY 9 PET HE1 HP 0.115000 1.0080 0 19972 CY 9 PET CD2 CAP -0.115000 12.0110 0 19973 CY 9 PET HD2 HP 0.115000 1.0080 0 19974 CY 9 PET CE2 CAP -0.115000 12.0110 0 19975 CY 9 PET HE2 HP 0.115000 1.0080 0 19976 CY 9 PET CZ CAP 0.100000 12.0110 0 19977 CY 9 PET C2 CL 0.630000 12.0110 0 19978 CY 9 PET O21 OBL -0.520000 15.9990 0 19979 CY 9 PET O22 OSL -0.340000 15.9990 0 19980 CY 9 PET C4 CTL2 -0.050000 12.0110 0 19981 CY 9 PET H41 HAL2 0.090000 1.0080 0 19982 CY 9 PET H42 HAL2 0.090000 1.0080 0 19983 CZ 1 PET C2 CD 0.750000 12.0110 0 19984 CZ 1 PET O21 OB -0.550000 15.9990 0 19985 CZ 1 PET O22 OH1 -0.610000 15.9990 0 19986 CZ 1 PET CZ CAP -0.030000 12.0110 0 19987 CZ 1 PET H22 H 0.440000 1.0080 0 19988 CZ 1 PET CD1 CAP -0.115000 12.0110 0 19989 CZ 1 PET HD1 HP 0.115000 1.0080 0 19990 CZ 1 PET CE1 CAP -0.115000 12.0110 0 19991 CZ 1 PET HE1 HP 0.115000 1.0080 0 19992 CZ 1 PET CD2 CAP -0.115000 12.0110 0 19993 CZ 1 PET HD2 HP 0.115000 1.0080 0 19994 CZ 1 PET CE2 CAP -0.115000 12.0110 0 19995 CZ 1 PET HE2 HP 0.115000 1.0080 0 19996 CZ 1 PET CG CAP 0.100000 12.0110 0 19997 CZ 1 PET C1 CL 0.630000 12.0110 0 19998 CZ 1 PET O11 OBL -0.520000 15.9990 0 19999 CZ 1 PET O12 OSL -0.340000 15.9990 0 20000 CZ 1 PET C3 CTL2 -0.050000 12.0110 0 20001 CZ 1 PET H31 HAL2 0.090000 1.0080 0 20002 CZ 1 PET H32 HAL2 0.090000 1.0080 0 20003 CZ 2 PET CD1 CAP -0.115000 12.0110 0 20004 CZ 2 PET HD1 HP 0.115000 1.0080 0 20005 CZ 2 PET CE1 CAP -0.115000 12.0110 0 20006 CZ 2 PET HE1 HP 0.115000 1.0080 0 20007 CZ 2 PET CD2 CAP -0.115000 12.0110 0 20008 CZ 2 PET HD2 HP 0.115000 1.0080 0 20009 CZ 2 PET CE2 CAP -0.115000 12.0110 0 20010 CZ 2 PET HE2 HP 0.115000 1.0080 0 20011 CZ 2 PET CG CAP 0.100000 12.0110 0 20012 CZ 2 PET C1 CL 0.630000 12.0110 0 20013 CZ 2 PET O11 OBL -0.520000 15.9990 0 20014 CZ 2 PET O12 OSL -0.340000 15.9990 0 20015 CZ 2 PET C3 CTL2 -0.050000 12.0110 0 20016 CZ 2 PET H31 HAL2 0.090000 1.0080 0 20017 CZ 2 PET H32 HAL2 0.090000 1.0080 0 20018 CZ 2 PET CZ CAP 0.100000 12.0110 0 20019 CZ 2 PET C2 CL 0.630000 12.0110 0 20020 CZ 2 PET O21 OBL -0.520000 15.9990 0 20021 CZ 2 PET O22 OSL -0.340000 15.9990 0 20022 CZ 2 PET C4 CTL2 -0.050000 12.0110 0 20023 CZ 2 PET H41 HAL2 0.090000 1.0080 0 20024 CZ 2 PET H42 HAL2 0.090000 1.0080 0 20025 CZ 3 PET CD1 CAP -0.115000 12.0110 0 20026 CZ 3 PET HD1 HP 0.115000 1.0080 0 20027 CZ 3 PET CE1 CAP -0.115000 12.0110 0 20028 CZ 3 PET HE1 HP 0.115000 1.0080 0 20029 CZ 3 PET CD2 CAP -0.115000 12.0110 0 20030 CZ 3 PET HD2 HP 0.115000 1.0080 0 20031 CZ 3 PET CE2 CAP -0.115000 12.0110 0 20032 CZ 3 PET HE2 HP 0.115000 1.0080 0 20033 CZ 3 PET CG CAP 0.100000 12.0110 0 20034 CZ 3 PET C1 CL 0.630000 12.0110 0 20035 CZ 3 PET O11 OBL -0.520000 15.9990 0 20036 CZ 3 PET O12 OSL -0.340000 15.9990 0 20037 CZ 3 PET C3 CTL2 -0.050000 12.0110 0 20038 CZ 3 PET H31 HAL2 0.090000 1.0080 0 20039 CZ 3 PET H32 HAL2 0.090000 1.0080 0 20040 CZ 3 PET CZ CAP 0.100000 12.0110 0 20041 CZ 3 PET C2 CL 0.630000 12.0110 0 20042 CZ 3 PET O21 OBL -0.520000 15.9990 0 20043 CZ 3 PET O22 OSL -0.340000 15.9990 0 20044 CZ 3 PET C4 CTL2 -0.050000 12.0110 0 20045 CZ 3 PET H41 HAL2 0.090000 1.0080 0 20046 CZ 3 PET H42 HAL2 0.090000 1.0080 0 20047 CZ 4 PET CD1 CAP -0.115000 12.0110 0 20048 CZ 4 PET HD1 HP 0.115000 1.0080 0 20049 CZ 4 PET CE1 CAP -0.115000 12.0110 0 20050 CZ 4 PET HE1 HP 0.115000 1.0080 0 20051 CZ 4 PET CD2 CAP -0.115000 12.0110 0 20052 CZ 4 PET HD2 HP 0.115000 1.0080 0 20053 CZ 4 PET CE2 CAP -0.115000 12.0110 0 20054 CZ 4 PET HE2 HP 0.115000 1.0080 0 20055 CZ 4 PET CG CAP 0.100000 12.0110 0 20056 CZ 4 PET C1 CL 0.630000 12.0110 0 20057 CZ 4 PET O11 OBL -0.520000 15.9990 0 20058 CZ 4 PET O12 OSL -0.340000 15.9990 0 20059 CZ 4 PET C3 CTL2 -0.050000 12.0110 0 20060 CZ 4 PET H31 HAL2 0.090000 1.0080 0 20061 CZ 4 PET H32 HAL2 0.090000 1.0080 0 20062 CZ 4 PET CZ CAP 0.100000 12.0110 0 20063 CZ 4 PET C2 CL 0.630000 12.0110 0 20064 CZ 4 PET O21 OBL -0.520000 15.9990 0 20065 CZ 4 PET O22 OSL -0.340000 15.9990 0 20066 CZ 4 PET C4 CTL2 -0.050000 12.0110 0 20067 CZ 4 PET H41 HAL2 0.090000 1.0080 0 20068 CZ 4 PET H42 HAL2 0.090000 1.0080 0 20069 CZ 5 PET CD1 CAP -0.115000 12.0110 0 20070 CZ 5 PET HD1 HP 0.115000 1.0080 0 20071 CZ 5 PET CE1 CAP -0.115000 12.0110 0 20072 CZ 5 PET HE1 HP 0.115000 1.0080 0 20073 CZ 5 PET CD2 CAP -0.115000 12.0110 0 20074 CZ 5 PET HD2 HP 0.115000 1.0080 0 20075 CZ 5 PET CE2 CAP -0.115000 12.0110 0 20076 CZ 5 PET HE2 HP 0.115000 1.0080 0 20077 CZ 5 PET CG CAP 0.100000 12.0110 0 20078 CZ 5 PET C1 CL 0.630000 12.0110 0 20079 CZ 5 PET O11 OBL -0.520000 15.9990 0 20080 CZ 5 PET O12 OSL -0.340000 15.9990 0 20081 CZ 5 PET C3 CTL2 -0.050000 12.0110 0 20082 CZ 5 PET H31 HAL2 0.090000 1.0080 0 20083 CZ 5 PET H32 HAL2 0.090000 1.0080 0 20084 CZ 5 PET CZ CAP 0.100000 12.0110 0 20085 CZ 5 PET C2 CL 0.630000 12.0110 0 20086 CZ 5 PET O21 OBL -0.520000 15.9990 0 20087 CZ 5 PET O22 OSL -0.340000 15.9990 0 20088 CZ 5 PET C4 CTL2 -0.050000 12.0110 0 20089 CZ 5 PET H41 HAL2 0.090000 1.0080 0 20090 CZ 5 PET H42 HAL2 0.090000 1.0080 0 20091 CZ 6 PET CD1 CAP -0.115000 12.0110 0 20092 CZ 6 PET HD1 HP 0.115000 1.0080 0 20093 CZ 6 PET CE1 CAP -0.115000 12.0110 0 20094 CZ 6 PET HE1 HP 0.115000 1.0080 0 20095 CZ 6 PET CD2 CAP -0.115000 12.0110 0 20096 CZ 6 PET HD2 HP 0.115000 1.0080 0 20097 CZ 6 PET CE2 CAP -0.115000 12.0110 0 20098 CZ 6 PET HE2 HP 0.115000 1.0080 0 20099 CZ 6 PET CG CAP 0.100000 12.0110 0 20100 CZ 6 PET C1 CL 0.630000 12.0110 0 20101 CZ 6 PET O11 OBL -0.520000 15.9990 0 20102 CZ 6 PET O12 OSL -0.340000 15.9990 0 20103 CZ 6 PET C3 CTL2 -0.050000 12.0110 0 20104 CZ 6 PET H31 HAL2 0.090000 1.0080 0 20105 CZ 6 PET H32 HAL2 0.090000 1.0080 0 20106 CZ 6 PET CZ CAP 0.100000 12.0110 0 20107 CZ 6 PET C2 CL 0.630000 12.0110 0 20108 CZ 6 PET O21 OBL -0.520000 15.9990 0 20109 CZ 6 PET O22 OSL -0.340000 15.9990 0 20110 CZ 6 PET C4 CTL2 -0.050000 12.0110 0 20111 CZ 6 PET H41 HAL2 0.090000 1.0080 0 20112 CZ 6 PET H42 HAL2 0.090000 1.0080 0 20113 CZ 7 PET CD1 CAP -0.115000 12.0110 0 20114 CZ 7 PET HD1 HP 0.115000 1.0080 0 20115 CZ 7 PET CE1 CAP -0.115000 12.0110 0 20116 CZ 7 PET HE1 HP 0.115000 1.0080 0 20117 CZ 7 PET CD2 CAP -0.115000 12.0110 0 20118 CZ 7 PET HD2 HP 0.115000 1.0080 0 20119 CZ 7 PET CE2 CAP -0.115000 12.0110 0 20120 CZ 7 PET HE2 HP 0.115000 1.0080 0 20121 CZ 7 PET CG CAP 0.100000 12.0110 0 20122 CZ 7 PET C1 CL 0.630000 12.0110 0 20123 CZ 7 PET O11 OBL -0.520000 15.9990 0 20124 CZ 7 PET O12 OSL -0.340000 15.9990 0 20125 CZ 7 PET C3 CTL2 -0.050000 12.0110 0 20126 CZ 7 PET H31 HAL2 0.090000 1.0080 0 20127 CZ 7 PET H32 HAL2 0.090000 1.0080 0 20128 CZ 7 PET CZ CAP 0.100000 12.0110 0 20129 CZ 7 PET C2 CL 0.630000 12.0110 0 20130 CZ 7 PET O21 OBL -0.520000 15.9990 0 20131 CZ 7 PET O22 OSL -0.340000 15.9990 0 20132 CZ 7 PET C4 CTL2 -0.050000 12.0110 0 20133 CZ 7 PET H41 HAL2 0.090000 1.0080 0 20134 CZ 7 PET H42 HAL2 0.090000 1.0080 0 20135 CZ 8 PET CD1 CAP -0.115000 12.0110 0 20136 CZ 8 PET HD1 HP 0.115000 1.0080 0 20137 CZ 8 PET CE1 CAP -0.115000 12.0110 0 20138 CZ 8 PET HE1 HP 0.115000 1.0080 0 20139 CZ 8 PET CD2 CAP -0.115000 12.0110 0 20140 CZ 8 PET HD2 HP 0.115000 1.0080 0 20141 CZ 8 PET CE2 CAP -0.115000 12.0110 0 20142 CZ 8 PET HE2 HP 0.115000 1.0080 0 20143 CZ 8 PET CG CAP 0.100000 12.0110 0 20144 CZ 8 PET C1 CL 0.630000 12.0110 0 20145 CZ 8 PET O11 OBL -0.520000 15.9990 0 20146 CZ 8 PET O12 OSL -0.340000 15.9990 0 20147 CZ 8 PET C3 CTL2 -0.050000 12.0110 0 20148 CZ 8 PET H31 HAL2 0.090000 1.0080 0 20149 CZ 8 PET H32 HAL2 0.090000 1.0080 0 20150 CZ 8 PET CZ CAP 0.100000 12.0110 0 20151 CZ 8 PET C2 CL 0.630000 12.0110 0 20152 CZ 8 PET O21 OBL -0.520000 15.9990 0 20153 CZ 8 PET O22 OSL -0.340000 15.9990 0 20154 CZ 8 PET C4 CTL2 -0.050000 12.0110 0 20155 CZ 8 PET H41 HAL2 0.090000 1.0080 0 20156 CZ 8 PET H42 HAL2 0.090000 1.0080 0 20157 CZ 9 PET C1 CD 0.750000 12.0110 0 20158 CZ 9 PET O11 OB -0.550000 15.9990 0 20159 CZ 9 PET O12 OH1 -0.610000 15.9990 0 20160 CZ 9 PET CG CAP -0.030000 12.0110 0 20161 CZ 9 PET H12 H 0.440000 1.0080 0 20162 CZ 9 PET CD1 CAP -0.115000 12.0110 0 20163 CZ 9 PET HD1 HP 0.115000 1.0080 0 20164 CZ 9 PET CE1 CAP -0.115000 12.0110 0 20165 CZ 9 PET HE1 HP 0.115000 1.0080 0 20166 CZ 9 PET CD2 CAP -0.115000 12.0110 0 20167 CZ 9 PET HD2 HP 0.115000 1.0080 0 20168 CZ 9 PET CE2 CAP -0.115000 12.0110 0 20169 CZ 9 PET HE2 HP 0.115000 1.0080 0 20170 CZ 9 PET CZ CAP 0.100000 12.0110 0 20171 CZ 9 PET C2 CL 0.630000 12.0110 0 20172 CZ 9 PET O21 OBL -0.520000 15.9990 0 20173 CZ 9 PET O22 OSL -0.340000 15.9990 0 20174 CZ 9 PET C4 CTL2 -0.050000 12.0110 0 20175 CZ 9 PET H41 HAL2 0.090000 1.0080 0 20176 CZ 9 PET H42 HAL2 0.090000 1.0080 0 20177 DA 1 PET C2 CD 0.750000 12.0110 0 20178 DA 1 PET O21 OB -0.550000 15.9990 0 20179 DA 1 PET O22 OH1 -0.610000 15.9990 0 20180 DA 1 PET CZ CAP -0.030000 12.0110 0 20181 DA 1 PET H22 H 0.440000 1.0080 0 20182 DA 1 PET CD1 CAP -0.115000 12.0110 0 20183 DA 1 PET HD1 HP 0.115000 1.0080 0 20184 DA 1 PET CE1 CAP -0.115000 12.0110 0 20185 DA 1 PET HE1 HP 0.115000 1.0080 0 20186 DA 1 PET CD2 CAP -0.115000 12.0110 0 20187 DA 1 PET HD2 HP 0.115000 1.0080 0 20188 DA 1 PET CE2 CAP -0.115000 12.0110 0 20189 DA 1 PET HE2 HP 0.115000 1.0080 0 20190 DA 1 PET CG CAP 0.100000 12.0110 0 20191 DA 1 PET C1 CL 0.630000 12.0110 0 20192 DA 1 PET O11 OBL -0.520000 15.9990 0 20193 DA 1 PET O12 OSL -0.340000 15.9990 0 20194 DA 1 PET C3 CTL2 -0.050000 12.0110 0 20195 DA 1 PET H31 HAL2 0.090000 1.0080 0 20196 DA 1 PET H32 HAL2 0.090000 1.0080 0 20197 DA 2 PET CD1 CAP -0.115000 12.0110 0 20198 DA 2 PET HD1 HP 0.115000 1.0080 0 20199 DA 2 PET CE1 CAP -0.115000 12.0110 0 20200 DA 2 PET HE1 HP 0.115000 1.0080 0 20201 DA 2 PET CD2 CAP -0.115000 12.0110 0 20202 DA 2 PET HD2 HP 0.115000 1.0080 0 20203 DA 2 PET CE2 CAP -0.115000 12.0110 0 20204 DA 2 PET HE2 HP 0.115000 1.0080 0 20205 DA 2 PET CG CAP 0.100000 12.0110 0 20206 DA 2 PET C1 CL 0.630000 12.0110 0 20207 DA 2 PET O11 OBL -0.520000 15.9990 0 20208 DA 2 PET O12 OSL -0.340000 15.9990 0 20209 DA 2 PET C3 CTL2 -0.050000 12.0110 0 20210 DA 2 PET H31 HAL2 0.090000 1.0080 0 20211 DA 2 PET H32 HAL2 0.090000 1.0080 0 20212 DA 2 PET CZ CAP 0.100000 12.0110 0 20213 DA 2 PET C2 CL 0.630000 12.0110 0 20214 DA 2 PET O21 OBL -0.520000 15.9990 0 20215 DA 2 PET O22 OSL -0.340000 15.9990 0 20216 DA 2 PET C4 CTL2 -0.050000 12.0110 0 20217 DA 2 PET H41 HAL2 0.090000 1.0080 0 20218 DA 2 PET H42 HAL2 0.090000 1.0080 0 20219 DA 3 PET CD1 CAP -0.115000 12.0110 0 20220 DA 3 PET HD1 HP 0.115000 1.0080 0 20221 DA 3 PET CE1 CAP -0.115000 12.0110 0 20222 DA 3 PET HE1 HP 0.115000 1.0080 0 20223 DA 3 PET CD2 CAP -0.115000 12.0110 0 20224 DA 3 PET HD2 HP 0.115000 1.0080 0 20225 DA 3 PET CE2 CAP -0.115000 12.0110 0 20226 DA 3 PET HE2 HP 0.115000 1.0080 0 20227 DA 3 PET CG CAP 0.100000 12.0110 0 20228 DA 3 PET C1 CL 0.630000 12.0110 0 20229 DA 3 PET O11 OBL -0.520000 15.9990 0 20230 DA 3 PET O12 OSL -0.340000 15.9990 0 20231 DA 3 PET C3 CTL2 -0.050000 12.0110 0 20232 DA 3 PET H31 HAL2 0.090000 1.0080 0 20233 DA 3 PET H32 HAL2 0.090000 1.0080 0 20234 DA 3 PET CZ CAP 0.100000 12.0110 0 20235 DA 3 PET C2 CL 0.630000 12.0110 0 20236 DA 3 PET O21 OBL -0.520000 15.9990 0 20237 DA 3 PET O22 OSL -0.340000 15.9990 0 20238 DA 3 PET C4 CTL2 -0.050000 12.0110 0 20239 DA 3 PET H41 HAL2 0.090000 1.0080 0 20240 DA 3 PET H42 HAL2 0.090000 1.0080 0 20241 DA 4 PET CD1 CAP -0.115000 12.0110 0 20242 DA 4 PET HD1 HP 0.115000 1.0080 0 20243 DA 4 PET CE1 CAP -0.115000 12.0110 0 20244 DA 4 PET HE1 HP 0.115000 1.0080 0 20245 DA 4 PET CD2 CAP -0.115000 12.0110 0 20246 DA 4 PET HD2 HP 0.115000 1.0080 0 20247 DA 4 PET CE2 CAP -0.115000 12.0110 0 20248 DA 4 PET HE2 HP 0.115000 1.0080 0 20249 DA 4 PET CG CAP 0.100000 12.0110 0 20250 DA 4 PET C1 CL 0.630000 12.0110 0 20251 DA 4 PET O11 OBL -0.520000 15.9990 0 20252 DA 4 PET O12 OSL -0.340000 15.9990 0 20253 DA 4 PET C3 CTL2 -0.050000 12.0110 0 20254 DA 4 PET H31 HAL2 0.090000 1.0080 0 20255 DA 4 PET H32 HAL2 0.090000 1.0080 0 20256 DA 4 PET CZ CAP 0.100000 12.0110 0 20257 DA 4 PET C2 CL 0.630000 12.0110 0 20258 DA 4 PET O21 OBL -0.520000 15.9990 0 20259 DA 4 PET O22 OSL -0.340000 15.9990 0 20260 DA 4 PET C4 CTL2 -0.050000 12.0110 0 20261 DA 4 PET H41 HAL2 0.090000 1.0080 0 20262 DA 4 PET H42 HAL2 0.090000 1.0080 0 20263 DA 5 PET CD1 CAP -0.115000 12.0110 0 20264 DA 5 PET HD1 HP 0.115000 1.0080 0 20265 DA 5 PET CE1 CAP -0.115000 12.0110 0 20266 DA 5 PET HE1 HP 0.115000 1.0080 0 20267 DA 5 PET CD2 CAP -0.115000 12.0110 0 20268 DA 5 PET HD2 HP 0.115000 1.0080 0 20269 DA 5 PET CE2 CAP -0.115000 12.0110 0 20270 DA 5 PET HE2 HP 0.115000 1.0080 0 20271 DA 5 PET CG CAP 0.100000 12.0110 0 20272 DA 5 PET C1 CL 0.630000 12.0110 0 20273 DA 5 PET O11 OBL -0.520000 15.9990 0 20274 DA 5 PET O12 OSL -0.340000 15.9990 0 20275 DA 5 PET C3 CTL2 -0.050000 12.0110 0 20276 DA 5 PET H31 HAL2 0.090000 1.0080 0 20277 DA 5 PET H32 HAL2 0.090000 1.0080 0 20278 DA 5 PET CZ CAP 0.100000 12.0110 0 20279 DA 5 PET C2 CL 0.630000 12.0110 0 20280 DA 5 PET O21 OBL -0.520000 15.9990 0 20281 DA 5 PET O22 OSL -0.340000 15.9990 0 20282 DA 5 PET C4 CTL2 -0.050000 12.0110 0 20283 DA 5 PET H41 HAL2 0.090000 1.0080 0 20284 DA 5 PET H42 HAL2 0.090000 1.0080 0 20285 DA 6 PET CD1 CAP -0.115000 12.0110 0 20286 DA 6 PET HD1 HP 0.115000 1.0080 0 20287 DA 6 PET CE1 CAP -0.115000 12.0110 0 20288 DA 6 PET HE1 HP 0.115000 1.0080 0 20289 DA 6 PET CD2 CAP -0.115000 12.0110 0 20290 DA 6 PET HD2 HP 0.115000 1.0080 0 20291 DA 6 PET CE2 CAP -0.115000 12.0110 0 20292 DA 6 PET HE2 HP 0.115000 1.0080 0 20293 DA 6 PET CG CAP 0.100000 12.0110 0 20294 DA 6 PET C1 CL 0.630000 12.0110 0 20295 DA 6 PET O11 OBL -0.520000 15.9990 0 20296 DA 6 PET O12 OSL -0.340000 15.9990 0 20297 DA 6 PET C3 CTL2 -0.050000 12.0110 0 20298 DA 6 PET H31 HAL2 0.090000 1.0080 0 20299 DA 6 PET H32 HAL2 0.090000 1.0080 0 20300 DA 6 PET CZ CAP 0.100000 12.0110 0 20301 DA 6 PET C2 CL 0.630000 12.0110 0 20302 DA 6 PET O21 OBL -0.520000 15.9990 0 20303 DA 6 PET O22 OSL -0.340000 15.9990 0 20304 DA 6 PET C4 CTL2 -0.050000 12.0110 0 20305 DA 6 PET H41 HAL2 0.090000 1.0080 0 20306 DA 6 PET H42 HAL2 0.090000 1.0080 0 20307 DA 7 PET CD1 CAP -0.115000 12.0110 0 20308 DA 7 PET HD1 HP 0.115000 1.0080 0 20309 DA 7 PET CE1 CAP -0.115000 12.0110 0 20310 DA 7 PET HE1 HP 0.115000 1.0080 0 20311 DA 7 PET CD2 CAP -0.115000 12.0110 0 20312 DA 7 PET HD2 HP 0.115000 1.0080 0 20313 DA 7 PET CE2 CAP -0.115000 12.0110 0 20314 DA 7 PET HE2 HP 0.115000 1.0080 0 20315 DA 7 PET CG CAP 0.100000 12.0110 0 20316 DA 7 PET C1 CL 0.630000 12.0110 0 20317 DA 7 PET O11 OBL -0.520000 15.9990 0 20318 DA 7 PET O12 OSL -0.340000 15.9990 0 20319 DA 7 PET C3 CTL2 -0.050000 12.0110 0 20320 DA 7 PET H31 HAL2 0.090000 1.0080 0 20321 DA 7 PET H32 HAL2 0.090000 1.0080 0 20322 DA 7 PET CZ CAP 0.100000 12.0110 0 20323 DA 7 PET C2 CL 0.630000 12.0110 0 20324 DA 7 PET O21 OBL -0.520000 15.9990 0 20325 DA 7 PET O22 OSL -0.340000 15.9990 0 20326 DA 7 PET C4 CTL2 -0.050000 12.0110 0 20327 DA 7 PET H41 HAL2 0.090000 1.0080 0 20328 DA 7 PET H42 HAL2 0.090000 1.0080 0 20329 DA 8 PET CD1 CAP -0.115000 12.0110 0 20330 DA 8 PET HD1 HP 0.115000 1.0080 0 20331 DA 8 PET CE1 CAP -0.115000 12.0110 0 20332 DA 8 PET HE1 HP 0.115000 1.0080 0 20333 DA 8 PET CD2 CAP -0.115000 12.0110 0 20334 DA 8 PET HD2 HP 0.115000 1.0080 0 20335 DA 8 PET CE2 CAP -0.115000 12.0110 0 20336 DA 8 PET HE2 HP 0.115000 1.0080 0 20337 DA 8 PET CG CAP 0.100000 12.0110 0 20338 DA 8 PET C1 CL 0.630000 12.0110 0 20339 DA 8 PET O11 OBL -0.520000 15.9990 0 20340 DA 8 PET O12 OSL -0.340000 15.9990 0 20341 DA 8 PET C3 CTL2 -0.050000 12.0110 0 20342 DA 8 PET H31 HAL2 0.090000 1.0080 0 20343 DA 8 PET H32 HAL2 0.090000 1.0080 0 20344 DA 8 PET CZ CAP 0.100000 12.0110 0 20345 DA 8 PET C2 CL 0.630000 12.0110 0 20346 DA 8 PET O21 OBL -0.520000 15.9990 0 20347 DA 8 PET O22 OSL -0.340000 15.9990 0 20348 DA 8 PET C4 CTL2 -0.050000 12.0110 0 20349 DA 8 PET H41 HAL2 0.090000 1.0080 0 20350 DA 8 PET H42 HAL2 0.090000 1.0080 0 20351 DA 9 PET C1 CD 0.750000 12.0110 0 20352 DA 9 PET O11 OB -0.550000 15.9990 0 20353 DA 9 PET O12 OH1 -0.610000 15.9990 0 20354 DA 9 PET CG CAP -0.030000 12.0110 0 20355 DA 9 PET H12 H 0.440000 1.0080 0 20356 DA 9 PET CD1 CAP -0.115000 12.0110 0 20357 DA 9 PET HD1 HP 0.115000 1.0080 0 20358 DA 9 PET CE1 CAP -0.115000 12.0110 0 20359 DA 9 PET HE1 HP 0.115000 1.0080 0 20360 DA 9 PET CD2 CAP -0.115000 12.0110 0 20361 DA 9 PET HD2 HP 0.115000 1.0080 0 20362 DA 9 PET CE2 CAP -0.115000 12.0110 0 20363 DA 9 PET HE2 HP 0.115000 1.0080 0 20364 DA 9 PET CZ CAP 0.100000 12.0110 0 20365 DA 9 PET C2 CL 0.630000 12.0110 0 20366 DA 9 PET O21 OBL -0.520000 15.9990 0 20367 DA 9 PET O22 OSL -0.340000 15.9990 0 20368 DA 9 PET C4 CTL2 -0.050000 12.0110 0 20369 DA 9 PET H41 HAL2 0.090000 1.0080 0 20370 DA 9 PET H42 HAL2 0.090000 1.0080 0 20371 DB 1 PET C2 CD 0.750000 12.0110 0 20372 DB 1 PET O21 OB -0.550000 15.9990 0 20373 DB 1 PET O22 OH1 -0.610000 15.9990 0 20374 DB 1 PET CZ CAP -0.030000 12.0110 0 20375 DB 1 PET H22 H 0.440000 1.0080 0 20376 DB 1 PET CD1 CAP -0.115000 12.0110 0 20377 DB 1 PET HD1 HP 0.115000 1.0080 0 20378 DB 1 PET CE1 CAP -0.115000 12.0110 0 20379 DB 1 PET HE1 HP 0.115000 1.0080 0 20380 DB 1 PET CD2 CAP -0.115000 12.0110 0 20381 DB 1 PET HD2 HP 0.115000 1.0080 0 20382 DB 1 PET CE2 CAP -0.115000 12.0110 0 20383 DB 1 PET HE2 HP 0.115000 1.0080 0 20384 DB 1 PET CG CAP 0.100000 12.0110 0 20385 DB 1 PET C1 CL 0.630000 12.0110 0 20386 DB 1 PET O11 OBL -0.520000 15.9990 0 20387 DB 1 PET O12 OSL -0.340000 15.9990 0 20388 DB 1 PET C3 CTL2 -0.050000 12.0110 0 20389 DB 1 PET H31 HAL2 0.090000 1.0080 0 20390 DB 1 PET H32 HAL2 0.090000 1.0080 0 20391 DB 2 PET CD1 CAP -0.115000 12.0110 0 20392 DB 2 PET HD1 HP 0.115000 1.0080 0 20393 DB 2 PET CE1 CAP -0.115000 12.0110 0 20394 DB 2 PET HE1 HP 0.115000 1.0080 0 20395 DB 2 PET CD2 CAP -0.115000 12.0110 0 20396 DB 2 PET HD2 HP 0.115000 1.0080 0 20397 DB 2 PET CE2 CAP -0.115000 12.0110 0 20398 DB 2 PET HE2 HP 0.115000 1.0080 0 20399 DB 2 PET CG CAP 0.100000 12.0110 0 20400 DB 2 PET C1 CL 0.630000 12.0110 0 20401 DB 2 PET O11 OBL -0.520000 15.9990 0 20402 DB 2 PET O12 OSL -0.340000 15.9990 0 20403 DB 2 PET C3 CTL2 -0.050000 12.0110 0 20404 DB 2 PET H31 HAL2 0.090000 1.0080 0 20405 DB 2 PET H32 HAL2 0.090000 1.0080 0 20406 DB 2 PET CZ CAP 0.100000 12.0110 0 20407 DB 2 PET C2 CL 0.630000 12.0110 0 20408 DB 2 PET O21 OBL -0.520000 15.9990 0 20409 DB 2 PET O22 OSL -0.340000 15.9990 0 20410 DB 2 PET C4 CTL2 -0.050000 12.0110 0 20411 DB 2 PET H41 HAL2 0.090000 1.0080 0 20412 DB 2 PET H42 HAL2 0.090000 1.0080 0 20413 DB 3 PET CD1 CAP -0.115000 12.0110 0 20414 DB 3 PET HD1 HP 0.115000 1.0080 0 20415 DB 3 PET CE1 CAP -0.115000 12.0110 0 20416 DB 3 PET HE1 HP 0.115000 1.0080 0 20417 DB 3 PET CD2 CAP -0.115000 12.0110 0 20418 DB 3 PET HD2 HP 0.115000 1.0080 0 20419 DB 3 PET CE2 CAP -0.115000 12.0110 0 20420 DB 3 PET HE2 HP 0.115000 1.0080 0 20421 DB 3 PET CG CAP 0.100000 12.0110 0 20422 DB 3 PET C1 CL 0.630000 12.0110 0 20423 DB 3 PET O11 OBL -0.520000 15.9990 0 20424 DB 3 PET O12 OSL -0.340000 15.9990 0 20425 DB 3 PET C3 CTL2 -0.050000 12.0110 0 20426 DB 3 PET H31 HAL2 0.090000 1.0080 0 20427 DB 3 PET H32 HAL2 0.090000 1.0080 0 20428 DB 3 PET CZ CAP 0.100000 12.0110 0 20429 DB 3 PET C2 CL 0.630000 12.0110 0 20430 DB 3 PET O21 OBL -0.520000 15.9990 0 20431 DB 3 PET O22 OSL -0.340000 15.9990 0 20432 DB 3 PET C4 CTL2 -0.050000 12.0110 0 20433 DB 3 PET H41 HAL2 0.090000 1.0080 0 20434 DB 3 PET H42 HAL2 0.090000 1.0080 0 20435 DB 4 PET CD1 CAP -0.115000 12.0110 0 20436 DB 4 PET HD1 HP 0.115000 1.0080 0 20437 DB 4 PET CE1 CAP -0.115000 12.0110 0 20438 DB 4 PET HE1 HP 0.115000 1.0080 0 20439 DB 4 PET CD2 CAP -0.115000 12.0110 0 20440 DB 4 PET HD2 HP 0.115000 1.0080 0 20441 DB 4 PET CE2 CAP -0.115000 12.0110 0 20442 DB 4 PET HE2 HP 0.115000 1.0080 0 20443 DB 4 PET CG CAP 0.100000 12.0110 0 20444 DB 4 PET C1 CL 0.630000 12.0110 0 20445 DB 4 PET O11 OBL -0.520000 15.9990 0 20446 DB 4 PET O12 OSL -0.340000 15.9990 0 20447 DB 4 PET C3 CTL2 -0.050000 12.0110 0 20448 DB 4 PET H31 HAL2 0.090000 1.0080 0 20449 DB 4 PET H32 HAL2 0.090000 1.0080 0 20450 DB 4 PET CZ CAP 0.100000 12.0110 0 20451 DB 4 PET C2 CL 0.630000 12.0110 0 20452 DB 4 PET O21 OBL -0.520000 15.9990 0 20453 DB 4 PET O22 OSL -0.340000 15.9990 0 20454 DB 4 PET C4 CTL2 -0.050000 12.0110 0 20455 DB 4 PET H41 HAL2 0.090000 1.0080 0 20456 DB 4 PET H42 HAL2 0.090000 1.0080 0 20457 DB 5 PET CD1 CAP -0.115000 12.0110 0 20458 DB 5 PET HD1 HP 0.115000 1.0080 0 20459 DB 5 PET CE1 CAP -0.115000 12.0110 0 20460 DB 5 PET HE1 HP 0.115000 1.0080 0 20461 DB 5 PET CD2 CAP -0.115000 12.0110 0 20462 DB 5 PET HD2 HP 0.115000 1.0080 0 20463 DB 5 PET CE2 CAP -0.115000 12.0110 0 20464 DB 5 PET HE2 HP 0.115000 1.0080 0 20465 DB 5 PET CG CAP 0.100000 12.0110 0 20466 DB 5 PET C1 CL 0.630000 12.0110 0 20467 DB 5 PET O11 OBL -0.520000 15.9990 0 20468 DB 5 PET O12 OSL -0.340000 15.9990 0 20469 DB 5 PET C3 CTL2 -0.050000 12.0110 0 20470 DB 5 PET H31 HAL2 0.090000 1.0080 0 20471 DB 5 PET H32 HAL2 0.090000 1.0080 0 20472 DB 5 PET CZ CAP 0.100000 12.0110 0 20473 DB 5 PET C2 CL 0.630000 12.0110 0 20474 DB 5 PET O21 OBL -0.520000 15.9990 0 20475 DB 5 PET O22 OSL -0.340000 15.9990 0 20476 DB 5 PET C4 CTL2 -0.050000 12.0110 0 20477 DB 5 PET H41 HAL2 0.090000 1.0080 0 20478 DB 5 PET H42 HAL2 0.090000 1.0080 0 20479 DB 6 PET CD1 CAP -0.115000 12.0110 0 20480 DB 6 PET HD1 HP 0.115000 1.0080 0 20481 DB 6 PET CE1 CAP -0.115000 12.0110 0 20482 DB 6 PET HE1 HP 0.115000 1.0080 0 20483 DB 6 PET CD2 CAP -0.115000 12.0110 0 20484 DB 6 PET HD2 HP 0.115000 1.0080 0 20485 DB 6 PET CE2 CAP -0.115000 12.0110 0 20486 DB 6 PET HE2 HP 0.115000 1.0080 0 20487 DB 6 PET CG CAP 0.100000 12.0110 0 20488 DB 6 PET C1 CL 0.630000 12.0110 0 20489 DB 6 PET O11 OBL -0.520000 15.9990 0 20490 DB 6 PET O12 OSL -0.340000 15.9990 0 20491 DB 6 PET C3 CTL2 -0.050000 12.0110 0 20492 DB 6 PET H31 HAL2 0.090000 1.0080 0 20493 DB 6 PET H32 HAL2 0.090000 1.0080 0 20494 DB 6 PET CZ CAP 0.100000 12.0110 0 20495 DB 6 PET C2 CL 0.630000 12.0110 0 20496 DB 6 PET O21 OBL -0.520000 15.9990 0 20497 DB 6 PET O22 OSL -0.340000 15.9990 0 20498 DB 6 PET C4 CTL2 -0.050000 12.0110 0 20499 DB 6 PET H41 HAL2 0.090000 1.0080 0 20500 DB 6 PET H42 HAL2 0.090000 1.0080 0 20501 DB 7 PET CD1 CAP -0.115000 12.0110 0 20502 DB 7 PET HD1 HP 0.115000 1.0080 0 20503 DB 7 PET CE1 CAP -0.115000 12.0110 0 20504 DB 7 PET HE1 HP 0.115000 1.0080 0 20505 DB 7 PET CD2 CAP -0.115000 12.0110 0 20506 DB 7 PET HD2 HP 0.115000 1.0080 0 20507 DB 7 PET CE2 CAP -0.115000 12.0110 0 20508 DB 7 PET HE2 HP 0.115000 1.0080 0 20509 DB 7 PET CG CAP 0.100000 12.0110 0 20510 DB 7 PET C1 CL 0.630000 12.0110 0 20511 DB 7 PET O11 OBL -0.520000 15.9990 0 20512 DB 7 PET O12 OSL -0.340000 15.9990 0 20513 DB 7 PET C3 CTL2 -0.050000 12.0110 0 20514 DB 7 PET H31 HAL2 0.090000 1.0080 0 20515 DB 7 PET H32 HAL2 0.090000 1.0080 0 20516 DB 7 PET CZ CAP 0.100000 12.0110 0 20517 DB 7 PET C2 CL 0.630000 12.0110 0 20518 DB 7 PET O21 OBL -0.520000 15.9990 0 20519 DB 7 PET O22 OSL -0.340000 15.9990 0 20520 DB 7 PET C4 CTL2 -0.050000 12.0110 0 20521 DB 7 PET H41 HAL2 0.090000 1.0080 0 20522 DB 7 PET H42 HAL2 0.090000 1.0080 0 20523 DB 8 PET CD1 CAP -0.115000 12.0110 0 20524 DB 8 PET HD1 HP 0.115000 1.0080 0 20525 DB 8 PET CE1 CAP -0.115000 12.0110 0 20526 DB 8 PET HE1 HP 0.115000 1.0080 0 20527 DB 8 PET CD2 CAP -0.115000 12.0110 0 20528 DB 8 PET HD2 HP 0.115000 1.0080 0 20529 DB 8 PET CE2 CAP -0.115000 12.0110 0 20530 DB 8 PET HE2 HP 0.115000 1.0080 0 20531 DB 8 PET CG CAP 0.100000 12.0110 0 20532 DB 8 PET C1 CL 0.630000 12.0110 0 20533 DB 8 PET O11 OBL -0.520000 15.9990 0 20534 DB 8 PET O12 OSL -0.340000 15.9990 0 20535 DB 8 PET C3 CTL2 -0.050000 12.0110 0 20536 DB 8 PET H31 HAL2 0.090000 1.0080 0 20537 DB 8 PET H32 HAL2 0.090000 1.0080 0 20538 DB 8 PET CZ CAP 0.100000 12.0110 0 20539 DB 8 PET C2 CL 0.630000 12.0110 0 20540 DB 8 PET O21 OBL -0.520000 15.9990 0 20541 DB 8 PET O22 OSL -0.340000 15.9990 0 20542 DB 8 PET C4 CTL2 -0.050000 12.0110 0 20543 DB 8 PET H41 HAL2 0.090000 1.0080 0 20544 DB 8 PET H42 HAL2 0.090000 1.0080 0 20545 DB 9 PET C1 CD 0.750000 12.0110 0 20546 DB 9 PET O11 OB -0.550000 15.9990 0 20547 DB 9 PET O12 OH1 -0.610000 15.9990 0 20548 DB 9 PET CG CAP -0.030000 12.0110 0 20549 DB 9 PET H12 H 0.440000 1.0080 0 20550 DB 9 PET CD1 CAP -0.115000 12.0110 0 20551 DB 9 PET HD1 HP 0.115000 1.0080 0 20552 DB 9 PET CE1 CAP -0.115000 12.0110 0 20553 DB 9 PET HE1 HP 0.115000 1.0080 0 20554 DB 9 PET CD2 CAP -0.115000 12.0110 0 20555 DB 9 PET HD2 HP 0.115000 1.0080 0 20556 DB 9 PET CE2 CAP -0.115000 12.0110 0 20557 DB 9 PET HE2 HP 0.115000 1.0080 0 20558 DB 9 PET CZ CAP 0.100000 12.0110 0 20559 DB 9 PET C2 CL 0.630000 12.0110 0 20560 DB 9 PET O21 OBL -0.520000 15.9990 0 20561 DB 9 PET O22 OSL -0.340000 15.9990 0 20562 DB 9 PET C4 CTL2 -0.050000 12.0110 0 20563 DB 9 PET H41 HAL2 0.090000 1.0080 0 20564 DB 9 PET H42 HAL2 0.090000 1.0080 0 20565 DC 1 PET C2 CD 0.750000 12.0110 0 20566 DC 1 PET O21 OB -0.550000 15.9990 0 20567 DC 1 PET O22 OH1 -0.610000 15.9990 0 20568 DC 1 PET CZ CAP -0.030000 12.0110 0 20569 DC 1 PET H22 H 0.440000 1.0080 0 20570 DC 1 PET CD1 CAP -0.115000 12.0110 0 20571 DC 1 PET HD1 HP 0.115000 1.0080 0 20572 DC 1 PET CE1 CAP -0.115000 12.0110 0 20573 DC 1 PET HE1 HP 0.115000 1.0080 0 20574 DC 1 PET CD2 CAP -0.115000 12.0110 0 20575 DC 1 PET HD2 HP 0.115000 1.0080 0 20576 DC 1 PET CE2 CAP -0.115000 12.0110 0 20577 DC 1 PET HE2 HP 0.115000 1.0080 0 20578 DC 1 PET CG CAP 0.100000 12.0110 0 20579 DC 1 PET C1 CL 0.630000 12.0110 0 20580 DC 1 PET O11 OBL -0.520000 15.9990 0 20581 DC 1 PET O12 OSL -0.340000 15.9990 0 20582 DC 1 PET C3 CTL2 -0.050000 12.0110 0 20583 DC 1 PET H31 HAL2 0.090000 1.0080 0 20584 DC 1 PET H32 HAL2 0.090000 1.0080 0 20585 DC 2 PET CD1 CAP -0.115000 12.0110 0 20586 DC 2 PET HD1 HP 0.115000 1.0080 0 20587 DC 2 PET CE1 CAP -0.115000 12.0110 0 20588 DC 2 PET HE1 HP 0.115000 1.0080 0 20589 DC 2 PET CD2 CAP -0.115000 12.0110 0 20590 DC 2 PET HD2 HP 0.115000 1.0080 0 20591 DC 2 PET CE2 CAP -0.115000 12.0110 0 20592 DC 2 PET HE2 HP 0.115000 1.0080 0 20593 DC 2 PET CG CAP 0.100000 12.0110 0 20594 DC 2 PET C1 CL 0.630000 12.0110 0 20595 DC 2 PET O11 OBL -0.520000 15.9990 0 20596 DC 2 PET O12 OSL -0.340000 15.9990 0 20597 DC 2 PET C3 CTL2 -0.050000 12.0110 0 20598 DC 2 PET H31 HAL2 0.090000 1.0080 0 20599 DC 2 PET H32 HAL2 0.090000 1.0080 0 20600 DC 2 PET CZ CAP 0.100000 12.0110 0 20601 DC 2 PET C2 CL 0.630000 12.0110 0 20602 DC 2 PET O21 OBL -0.520000 15.9990 0 20603 DC 2 PET O22 OSL -0.340000 15.9990 0 20604 DC 2 PET C4 CTL2 -0.050000 12.0110 0 20605 DC 2 PET H41 HAL2 0.090000 1.0080 0 20606 DC 2 PET H42 HAL2 0.090000 1.0080 0 20607 DC 3 PET CD1 CAP -0.115000 12.0110 0 20608 DC 3 PET HD1 HP 0.115000 1.0080 0 20609 DC 3 PET CE1 CAP -0.115000 12.0110 0 20610 DC 3 PET HE1 HP 0.115000 1.0080 0 20611 DC 3 PET CD2 CAP -0.115000 12.0110 0 20612 DC 3 PET HD2 HP 0.115000 1.0080 0 20613 DC 3 PET CE2 CAP -0.115000 12.0110 0 20614 DC 3 PET HE2 HP 0.115000 1.0080 0 20615 DC 3 PET CG CAP 0.100000 12.0110 0 20616 DC 3 PET C1 CL 0.630000 12.0110 0 20617 DC 3 PET O11 OBL -0.520000 15.9990 0 20618 DC 3 PET O12 OSL -0.340000 15.9990 0 20619 DC 3 PET C3 CTL2 -0.050000 12.0110 0 20620 DC 3 PET H31 HAL2 0.090000 1.0080 0 20621 DC 3 PET H32 HAL2 0.090000 1.0080 0 20622 DC 3 PET CZ CAP 0.100000 12.0110 0 20623 DC 3 PET C2 CL 0.630000 12.0110 0 20624 DC 3 PET O21 OBL -0.520000 15.9990 0 20625 DC 3 PET O22 OSL -0.340000 15.9990 0 20626 DC 3 PET C4 CTL2 -0.050000 12.0110 0 20627 DC 3 PET H41 HAL2 0.090000 1.0080 0 20628 DC 3 PET H42 HAL2 0.090000 1.0080 0 20629 DC 4 PET CD1 CAP -0.115000 12.0110 0 20630 DC 4 PET HD1 HP 0.115000 1.0080 0 20631 DC 4 PET CE1 CAP -0.115000 12.0110 0 20632 DC 4 PET HE1 HP 0.115000 1.0080 0 20633 DC 4 PET CD2 CAP -0.115000 12.0110 0 20634 DC 4 PET HD2 HP 0.115000 1.0080 0 20635 DC 4 PET CE2 CAP -0.115000 12.0110 0 20636 DC 4 PET HE2 HP 0.115000 1.0080 0 20637 DC 4 PET CG CAP 0.100000 12.0110 0 20638 DC 4 PET C1 CL 0.630000 12.0110 0 20639 DC 4 PET O11 OBL -0.520000 15.9990 0 20640 DC 4 PET O12 OSL -0.340000 15.9990 0 20641 DC 4 PET C3 CTL2 -0.050000 12.0110 0 20642 DC 4 PET H31 HAL2 0.090000 1.0080 0 20643 DC 4 PET H32 HAL2 0.090000 1.0080 0 20644 DC 4 PET CZ CAP 0.100000 12.0110 0 20645 DC 4 PET C2 CL 0.630000 12.0110 0 20646 DC 4 PET O21 OBL -0.520000 15.9990 0 20647 DC 4 PET O22 OSL -0.340000 15.9990 0 20648 DC 4 PET C4 CTL2 -0.050000 12.0110 0 20649 DC 4 PET H41 HAL2 0.090000 1.0080 0 20650 DC 4 PET H42 HAL2 0.090000 1.0080 0 20651 DC 5 PET CD1 CAP -0.115000 12.0110 0 20652 DC 5 PET HD1 HP 0.115000 1.0080 0 20653 DC 5 PET CE1 CAP -0.115000 12.0110 0 20654 DC 5 PET HE1 HP 0.115000 1.0080 0 20655 DC 5 PET CD2 CAP -0.115000 12.0110 0 20656 DC 5 PET HD2 HP 0.115000 1.0080 0 20657 DC 5 PET CE2 CAP -0.115000 12.0110 0 20658 DC 5 PET HE2 HP 0.115000 1.0080 0 20659 DC 5 PET CG CAP 0.100000 12.0110 0 20660 DC 5 PET C1 CL 0.630000 12.0110 0 20661 DC 5 PET O11 OBL -0.520000 15.9990 0 20662 DC 5 PET O12 OSL -0.340000 15.9990 0 20663 DC 5 PET C3 CTL2 -0.050000 12.0110 0 20664 DC 5 PET H31 HAL2 0.090000 1.0080 0 20665 DC 5 PET H32 HAL2 0.090000 1.0080 0 20666 DC 5 PET CZ CAP 0.100000 12.0110 0 20667 DC 5 PET C2 CL 0.630000 12.0110 0 20668 DC 5 PET O21 OBL -0.520000 15.9990 0 20669 DC 5 PET O22 OSL -0.340000 15.9990 0 20670 DC 5 PET C4 CTL2 -0.050000 12.0110 0 20671 DC 5 PET H41 HAL2 0.090000 1.0080 0 20672 DC 5 PET H42 HAL2 0.090000 1.0080 0 20673 DC 6 PET CD1 CAP -0.115000 12.0110 0 20674 DC 6 PET HD1 HP 0.115000 1.0080 0 20675 DC 6 PET CE1 CAP -0.115000 12.0110 0 20676 DC 6 PET HE1 HP 0.115000 1.0080 0 20677 DC 6 PET CD2 CAP -0.115000 12.0110 0 20678 DC 6 PET HD2 HP 0.115000 1.0080 0 20679 DC 6 PET CE2 CAP -0.115000 12.0110 0 20680 DC 6 PET HE2 HP 0.115000 1.0080 0 20681 DC 6 PET CG CAP 0.100000 12.0110 0 20682 DC 6 PET C1 CL 0.630000 12.0110 0 20683 DC 6 PET O11 OBL -0.520000 15.9990 0 20684 DC 6 PET O12 OSL -0.340000 15.9990 0 20685 DC 6 PET C3 CTL2 -0.050000 12.0110 0 20686 DC 6 PET H31 HAL2 0.090000 1.0080 0 20687 DC 6 PET H32 HAL2 0.090000 1.0080 0 20688 DC 6 PET CZ CAP 0.100000 12.0110 0 20689 DC 6 PET C2 CL 0.630000 12.0110 0 20690 DC 6 PET O21 OBL -0.520000 15.9990 0 20691 DC 6 PET O22 OSL -0.340000 15.9990 0 20692 DC 6 PET C4 CTL2 -0.050000 12.0110 0 20693 DC 6 PET H41 HAL2 0.090000 1.0080 0 20694 DC 6 PET H42 HAL2 0.090000 1.0080 0 20695 DC 7 PET CD1 CAP -0.115000 12.0110 0 20696 DC 7 PET HD1 HP 0.115000 1.0080 0 20697 DC 7 PET CE1 CAP -0.115000 12.0110 0 20698 DC 7 PET HE1 HP 0.115000 1.0080 0 20699 DC 7 PET CD2 CAP -0.115000 12.0110 0 20700 DC 7 PET HD2 HP 0.115000 1.0080 0 20701 DC 7 PET CE2 CAP -0.115000 12.0110 0 20702 DC 7 PET HE2 HP 0.115000 1.0080 0 20703 DC 7 PET CG CAP 0.100000 12.0110 0 20704 DC 7 PET C1 CL 0.630000 12.0110 0 20705 DC 7 PET O11 OBL -0.520000 15.9990 0 20706 DC 7 PET O12 OSL -0.340000 15.9990 0 20707 DC 7 PET C3 CTL2 -0.050000 12.0110 0 20708 DC 7 PET H31 HAL2 0.090000 1.0080 0 20709 DC 7 PET H32 HAL2 0.090000 1.0080 0 20710 DC 7 PET CZ CAP 0.100000 12.0110 0 20711 DC 7 PET C2 CL 0.630000 12.0110 0 20712 DC 7 PET O21 OBL -0.520000 15.9990 0 20713 DC 7 PET O22 OSL -0.340000 15.9990 0 20714 DC 7 PET C4 CTL2 -0.050000 12.0110 0 20715 DC 7 PET H41 HAL2 0.090000 1.0080 0 20716 DC 7 PET H42 HAL2 0.090000 1.0080 0 20717 DC 8 PET CD1 CAP -0.115000 12.0110 0 20718 DC 8 PET HD1 HP 0.115000 1.0080 0 20719 DC 8 PET CE1 CAP -0.115000 12.0110 0 20720 DC 8 PET HE1 HP 0.115000 1.0080 0 20721 DC 8 PET CD2 CAP -0.115000 12.0110 0 20722 DC 8 PET HD2 HP 0.115000 1.0080 0 20723 DC 8 PET CE2 CAP -0.115000 12.0110 0 20724 DC 8 PET HE2 HP 0.115000 1.0080 0 20725 DC 8 PET CG CAP 0.100000 12.0110 0 20726 DC 8 PET C1 CL 0.630000 12.0110 0 20727 DC 8 PET O11 OBL -0.520000 15.9990 0 20728 DC 8 PET O12 OSL -0.340000 15.9990 0 20729 DC 8 PET C3 CTL2 -0.050000 12.0110 0 20730 DC 8 PET H31 HAL2 0.090000 1.0080 0 20731 DC 8 PET H32 HAL2 0.090000 1.0080 0 20732 DC 8 PET CZ CAP 0.100000 12.0110 0 20733 DC 8 PET C2 CL 0.630000 12.0110 0 20734 DC 8 PET O21 OBL -0.520000 15.9990 0 20735 DC 8 PET O22 OSL -0.340000 15.9990 0 20736 DC 8 PET C4 CTL2 -0.050000 12.0110 0 20737 DC 8 PET H41 HAL2 0.090000 1.0080 0 20738 DC 8 PET H42 HAL2 0.090000 1.0080 0 20739 DC 9 PET C1 CD 0.750000 12.0110 0 20740 DC 9 PET O11 OB -0.550000 15.9990 0 20741 DC 9 PET O12 OH1 -0.610000 15.9990 0 20742 DC 9 PET CG CAP -0.030000 12.0110 0 20743 DC 9 PET H12 H 0.440000 1.0080 0 20744 DC 9 PET CD1 CAP -0.115000 12.0110 0 20745 DC 9 PET HD1 HP 0.115000 1.0080 0 20746 DC 9 PET CE1 CAP -0.115000 12.0110 0 20747 DC 9 PET HE1 HP 0.115000 1.0080 0 20748 DC 9 PET CD2 CAP -0.115000 12.0110 0 20749 DC 9 PET HD2 HP 0.115000 1.0080 0 20750 DC 9 PET CE2 CAP -0.115000 12.0110 0 20751 DC 9 PET HE2 HP 0.115000 1.0080 0 20752 DC 9 PET CZ CAP 0.100000 12.0110 0 20753 DC 9 PET C2 CL 0.630000 12.0110 0 20754 DC 9 PET O21 OBL -0.520000 15.9990 0 20755 DC 9 PET O22 OSL -0.340000 15.9990 0 20756 DC 9 PET C4 CTL2 -0.050000 12.0110 0 20757 DC 9 PET H41 HAL2 0.090000 1.0080 0 20758 DC 9 PET H42 HAL2 0.090000 1.0080 0 20759 DD 1 PET C2 CD 0.750000 12.0110 0 20760 DD 1 PET O21 OB -0.550000 15.9990 0 20761 DD 1 PET O22 OH1 -0.610000 15.9990 0 20762 DD 1 PET CZ CAP -0.030000 12.0110 0 20763 DD 1 PET H22 H 0.440000 1.0080 0 20764 DD 1 PET CD1 CAP -0.115000 12.0110 0 20765 DD 1 PET HD1 HP 0.115000 1.0080 0 20766 DD 1 PET CE1 CAP -0.115000 12.0110 0 20767 DD 1 PET HE1 HP 0.115000 1.0080 0 20768 DD 1 PET CD2 CAP -0.115000 12.0110 0 20769 DD 1 PET HD2 HP 0.115000 1.0080 0 20770 DD 1 PET CE2 CAP -0.115000 12.0110 0 20771 DD 1 PET HE2 HP 0.115000 1.0080 0 20772 DD 1 PET CG CAP 0.100000 12.0110 0 20773 DD 1 PET C1 CL 0.630000 12.0110 0 20774 DD 1 PET O11 OBL -0.520000 15.9990 0 20775 DD 1 PET O12 OSL -0.340000 15.9990 0 20776 DD 1 PET C3 CTL2 -0.050000 12.0110 0 20777 DD 1 PET H31 HAL2 0.090000 1.0080 0 20778 DD 1 PET H32 HAL2 0.090000 1.0080 0 20779 DD 2 PET CD1 CAP -0.115000 12.0110 0 20780 DD 2 PET HD1 HP 0.115000 1.0080 0 20781 DD 2 PET CE1 CAP -0.115000 12.0110 0 20782 DD 2 PET HE1 HP 0.115000 1.0080 0 20783 DD 2 PET CD2 CAP -0.115000 12.0110 0 20784 DD 2 PET HD2 HP 0.115000 1.0080 0 20785 DD 2 PET CE2 CAP -0.115000 12.0110 0 20786 DD 2 PET HE2 HP 0.115000 1.0080 0 20787 DD 2 PET CG CAP 0.100000 12.0110 0 20788 DD 2 PET C1 CL 0.630000 12.0110 0 20789 DD 2 PET O11 OBL -0.520000 15.9990 0 20790 DD 2 PET O12 OSL -0.340000 15.9990 0 20791 DD 2 PET C3 CTL2 -0.050000 12.0110 0 20792 DD 2 PET H31 HAL2 0.090000 1.0080 0 20793 DD 2 PET H32 HAL2 0.090000 1.0080 0 20794 DD 2 PET CZ CAP 0.100000 12.0110 0 20795 DD 2 PET C2 CL 0.630000 12.0110 0 20796 DD 2 PET O21 OBL -0.520000 15.9990 0 20797 DD 2 PET O22 OSL -0.340000 15.9990 0 20798 DD 2 PET C4 CTL2 -0.050000 12.0110 0 20799 DD 2 PET H41 HAL2 0.090000 1.0080 0 20800 DD 2 PET H42 HAL2 0.090000 1.0080 0 20801 DD 3 PET CD1 CAP -0.115000 12.0110 0 20802 DD 3 PET HD1 HP 0.115000 1.0080 0 20803 DD 3 PET CE1 CAP -0.115000 12.0110 0 20804 DD 3 PET HE1 HP 0.115000 1.0080 0 20805 DD 3 PET CD2 CAP -0.115000 12.0110 0 20806 DD 3 PET HD2 HP 0.115000 1.0080 0 20807 DD 3 PET CE2 CAP -0.115000 12.0110 0 20808 DD 3 PET HE2 HP 0.115000 1.0080 0 20809 DD 3 PET CG CAP 0.100000 12.0110 0 20810 DD 3 PET C1 CL 0.630000 12.0110 0 20811 DD 3 PET O11 OBL -0.520000 15.9990 0 20812 DD 3 PET O12 OSL -0.340000 15.9990 0 20813 DD 3 PET C3 CTL2 -0.050000 12.0110 0 20814 DD 3 PET H31 HAL2 0.090000 1.0080 0 20815 DD 3 PET H32 HAL2 0.090000 1.0080 0 20816 DD 3 PET CZ CAP 0.100000 12.0110 0 20817 DD 3 PET C2 CL 0.630000 12.0110 0 20818 DD 3 PET O21 OBL -0.520000 15.9990 0 20819 DD 3 PET O22 OSL -0.340000 15.9990 0 20820 DD 3 PET C4 CTL2 -0.050000 12.0110 0 20821 DD 3 PET H41 HAL2 0.090000 1.0080 0 20822 DD 3 PET H42 HAL2 0.090000 1.0080 0 20823 DD 4 PET CD1 CAP -0.115000 12.0110 0 20824 DD 4 PET HD1 HP 0.115000 1.0080 0 20825 DD 4 PET CE1 CAP -0.115000 12.0110 0 20826 DD 4 PET HE1 HP 0.115000 1.0080 0 20827 DD 4 PET CD2 CAP -0.115000 12.0110 0 20828 DD 4 PET HD2 HP 0.115000 1.0080 0 20829 DD 4 PET CE2 CAP -0.115000 12.0110 0 20830 DD 4 PET HE2 HP 0.115000 1.0080 0 20831 DD 4 PET CG CAP 0.100000 12.0110 0 20832 DD 4 PET C1 CL 0.630000 12.0110 0 20833 DD 4 PET O11 OBL -0.520000 15.9990 0 20834 DD 4 PET O12 OSL -0.340000 15.9990 0 20835 DD 4 PET C3 CTL2 -0.050000 12.0110 0 20836 DD 4 PET H31 HAL2 0.090000 1.0080 0 20837 DD 4 PET H32 HAL2 0.090000 1.0080 0 20838 DD 4 PET CZ CAP 0.100000 12.0110 0 20839 DD 4 PET C2 CL 0.630000 12.0110 0 20840 DD 4 PET O21 OBL -0.520000 15.9990 0 20841 DD 4 PET O22 OSL -0.340000 15.9990 0 20842 DD 4 PET C4 CTL2 -0.050000 12.0110 0 20843 DD 4 PET H41 HAL2 0.090000 1.0080 0 20844 DD 4 PET H42 HAL2 0.090000 1.0080 0 20845 DD 5 PET CD1 CAP -0.115000 12.0110 0 20846 DD 5 PET HD1 HP 0.115000 1.0080 0 20847 DD 5 PET CE1 CAP -0.115000 12.0110 0 20848 DD 5 PET HE1 HP 0.115000 1.0080 0 20849 DD 5 PET CD2 CAP -0.115000 12.0110 0 20850 DD 5 PET HD2 HP 0.115000 1.0080 0 20851 DD 5 PET CE2 CAP -0.115000 12.0110 0 20852 DD 5 PET HE2 HP 0.115000 1.0080 0 20853 DD 5 PET CG CAP 0.100000 12.0110 0 20854 DD 5 PET C1 CL 0.630000 12.0110 0 20855 DD 5 PET O11 OBL -0.520000 15.9990 0 20856 DD 5 PET O12 OSL -0.340000 15.9990 0 20857 DD 5 PET C3 CTL2 -0.050000 12.0110 0 20858 DD 5 PET H31 HAL2 0.090000 1.0080 0 20859 DD 5 PET H32 HAL2 0.090000 1.0080 0 20860 DD 5 PET CZ CAP 0.100000 12.0110 0 20861 DD 5 PET C2 CL 0.630000 12.0110 0 20862 DD 5 PET O21 OBL -0.520000 15.9990 0 20863 DD 5 PET O22 OSL -0.340000 15.9990 0 20864 DD 5 PET C4 CTL2 -0.050000 12.0110 0 20865 DD 5 PET H41 HAL2 0.090000 1.0080 0 20866 DD 5 PET H42 HAL2 0.090000 1.0080 0 20867 DD 6 PET CD1 CAP -0.115000 12.0110 0 20868 DD 6 PET HD1 HP 0.115000 1.0080 0 20869 DD 6 PET CE1 CAP -0.115000 12.0110 0 20870 DD 6 PET HE1 HP 0.115000 1.0080 0 20871 DD 6 PET CD2 CAP -0.115000 12.0110 0 20872 DD 6 PET HD2 HP 0.115000 1.0080 0 20873 DD 6 PET CE2 CAP -0.115000 12.0110 0 20874 DD 6 PET HE2 HP 0.115000 1.0080 0 20875 DD 6 PET CG CAP 0.100000 12.0110 0 20876 DD 6 PET C1 CL 0.630000 12.0110 0 20877 DD 6 PET O11 OBL -0.520000 15.9990 0 20878 DD 6 PET O12 OSL -0.340000 15.9990 0 20879 DD 6 PET C3 CTL2 -0.050000 12.0110 0 20880 DD 6 PET H31 HAL2 0.090000 1.0080 0 20881 DD 6 PET H32 HAL2 0.090000 1.0080 0 20882 DD 6 PET CZ CAP 0.100000 12.0110 0 20883 DD 6 PET C2 CL 0.630000 12.0110 0 20884 DD 6 PET O21 OBL -0.520000 15.9990 0 20885 DD 6 PET O22 OSL -0.340000 15.9990 0 20886 DD 6 PET C4 CTL2 -0.050000 12.0110 0 20887 DD 6 PET H41 HAL2 0.090000 1.0080 0 20888 DD 6 PET H42 HAL2 0.090000 1.0080 0 20889 DD 7 PET CD1 CAP -0.115000 12.0110 0 20890 DD 7 PET HD1 HP 0.115000 1.0080 0 20891 DD 7 PET CE1 CAP -0.115000 12.0110 0 20892 DD 7 PET HE1 HP 0.115000 1.0080 0 20893 DD 7 PET CD2 CAP -0.115000 12.0110 0 20894 DD 7 PET HD2 HP 0.115000 1.0080 0 20895 DD 7 PET CE2 CAP -0.115000 12.0110 0 20896 DD 7 PET HE2 HP 0.115000 1.0080 0 20897 DD 7 PET CG CAP 0.100000 12.0110 0 20898 DD 7 PET C1 CL 0.630000 12.0110 0 20899 DD 7 PET O11 OBL -0.520000 15.9990 0 20900 DD 7 PET O12 OSL -0.340000 15.9990 0 20901 DD 7 PET C3 CTL2 -0.050000 12.0110 0 20902 DD 7 PET H31 HAL2 0.090000 1.0080 0 20903 DD 7 PET H32 HAL2 0.090000 1.0080 0 20904 DD 7 PET CZ CAP 0.100000 12.0110 0 20905 DD 7 PET C2 CL 0.630000 12.0110 0 20906 DD 7 PET O21 OBL -0.520000 15.9990 0 20907 DD 7 PET O22 OSL -0.340000 15.9990 0 20908 DD 7 PET C4 CTL2 -0.050000 12.0110 0 20909 DD 7 PET H41 HAL2 0.090000 1.0080 0 20910 DD 7 PET H42 HAL2 0.090000 1.0080 0 20911 DD 8 PET CD1 CAP -0.115000 12.0110 0 20912 DD 8 PET HD1 HP 0.115000 1.0080 0 20913 DD 8 PET CE1 CAP -0.115000 12.0110 0 20914 DD 8 PET HE1 HP 0.115000 1.0080 0 20915 DD 8 PET CD2 CAP -0.115000 12.0110 0 20916 DD 8 PET HD2 HP 0.115000 1.0080 0 20917 DD 8 PET CE2 CAP -0.115000 12.0110 0 20918 DD 8 PET HE2 HP 0.115000 1.0080 0 20919 DD 8 PET CG CAP 0.100000 12.0110 0 20920 DD 8 PET C1 CL 0.630000 12.0110 0 20921 DD 8 PET O11 OBL -0.520000 15.9990 0 20922 DD 8 PET O12 OSL -0.340000 15.9990 0 20923 DD 8 PET C3 CTL2 -0.050000 12.0110 0 20924 DD 8 PET H31 HAL2 0.090000 1.0080 0 20925 DD 8 PET H32 HAL2 0.090000 1.0080 0 20926 DD 8 PET CZ CAP 0.100000 12.0110 0 20927 DD 8 PET C2 CL 0.630000 12.0110 0 20928 DD 8 PET O21 OBL -0.520000 15.9990 0 20929 DD 8 PET O22 OSL -0.340000 15.9990 0 20930 DD 8 PET C4 CTL2 -0.050000 12.0110 0 20931 DD 8 PET H41 HAL2 0.090000 1.0080 0 20932 DD 8 PET H42 HAL2 0.090000 1.0080 0 20933 DD 9 PET C1 CD 0.750000 12.0110 0 20934 DD 9 PET O11 OB -0.550000 15.9990 0 20935 DD 9 PET O12 OH1 -0.610000 15.9990 0 20936 DD 9 PET CG CAP -0.030000 12.0110 0 20937 DD 9 PET H12 H 0.440000 1.0080 0 20938 DD 9 PET CD1 CAP -0.115000 12.0110 0 20939 DD 9 PET HD1 HP 0.115000 1.0080 0 20940 DD 9 PET CE1 CAP -0.115000 12.0110 0 20941 DD 9 PET HE1 HP 0.115000 1.0080 0 20942 DD 9 PET CD2 CAP -0.115000 12.0110 0 20943 DD 9 PET HD2 HP 0.115000 1.0080 0 20944 DD 9 PET CE2 CAP -0.115000 12.0110 0 20945 DD 9 PET HE2 HP 0.115000 1.0080 0 20946 DD 9 PET CZ CAP 0.100000 12.0110 0 20947 DD 9 PET C2 CL 0.630000 12.0110 0 20948 DD 9 PET O21 OBL -0.520000 15.9990 0 20949 DD 9 PET O22 OSL -0.340000 15.9990 0 20950 DD 9 PET C4 CTL2 -0.050000 12.0110 0 20951 DD 9 PET H41 HAL2 0.090000 1.0080 0 20952 DD 9 PET H42 HAL2 0.090000 1.0080 0 20953 DE 1 PET C2 CD 0.750000 12.0110 0 20954 DE 1 PET O21 OB -0.550000 15.9990 0 20955 DE 1 PET O22 OH1 -0.610000 15.9990 0 20956 DE 1 PET CZ CAP -0.030000 12.0110 0 20957 DE 1 PET H22 H 0.440000 1.0080 0 20958 DE 1 PET CD1 CAP -0.115000 12.0110 0 20959 DE 1 PET HD1 HP 0.115000 1.0080 0 20960 DE 1 PET CE1 CAP -0.115000 12.0110 0 20961 DE 1 PET HE1 HP 0.115000 1.0080 0 20962 DE 1 PET CD2 CAP -0.115000 12.0110 0 20963 DE 1 PET HD2 HP 0.115000 1.0080 0 20964 DE 1 PET CE2 CAP -0.115000 12.0110 0 20965 DE 1 PET HE2 HP 0.115000 1.0080 0 20966 DE 1 PET CG CAP 0.100000 12.0110 0 20967 DE 1 PET C1 CL 0.630000 12.0110 0 20968 DE 1 PET O11 OBL -0.520000 15.9990 0 20969 DE 1 PET O12 OSL -0.340000 15.9990 0 20970 DE 1 PET C3 CTL2 -0.050000 12.0110 0 20971 DE 1 PET H31 HAL2 0.090000 1.0080 0 20972 DE 1 PET H32 HAL2 0.090000 1.0080 0 20973 DE 2 PET CD1 CAP -0.115000 12.0110 0 20974 DE 2 PET HD1 HP 0.115000 1.0080 0 20975 DE 2 PET CE1 CAP -0.115000 12.0110 0 20976 DE 2 PET HE1 HP 0.115000 1.0080 0 20977 DE 2 PET CD2 CAP -0.115000 12.0110 0 20978 DE 2 PET HD2 HP 0.115000 1.0080 0 20979 DE 2 PET CE2 CAP -0.115000 12.0110 0 20980 DE 2 PET HE2 HP 0.115000 1.0080 0 20981 DE 2 PET CG CAP 0.100000 12.0110 0 20982 DE 2 PET C1 CL 0.630000 12.0110 0 20983 DE 2 PET O11 OBL -0.520000 15.9990 0 20984 DE 2 PET O12 OSL -0.340000 15.9990 0 20985 DE 2 PET C3 CTL2 -0.050000 12.0110 0 20986 DE 2 PET H31 HAL2 0.090000 1.0080 0 20987 DE 2 PET H32 HAL2 0.090000 1.0080 0 20988 DE 2 PET CZ CAP 0.100000 12.0110 0 20989 DE 2 PET C2 CL 0.630000 12.0110 0 20990 DE 2 PET O21 OBL -0.520000 15.9990 0 20991 DE 2 PET O22 OSL -0.340000 15.9990 0 20992 DE 2 PET C4 CTL2 -0.050000 12.0110 0 20993 DE 2 PET H41 HAL2 0.090000 1.0080 0 20994 DE 2 PET H42 HAL2 0.090000 1.0080 0 20995 DE 3 PET CD1 CAP -0.115000 12.0110 0 20996 DE 3 PET HD1 HP 0.115000 1.0080 0 20997 DE 3 PET CE1 CAP -0.115000 12.0110 0 20998 DE 3 PET HE1 HP 0.115000 1.0080 0 20999 DE 3 PET CD2 CAP -0.115000 12.0110 0 21000 DE 3 PET HD2 HP 0.115000 1.0080 0 21001 DE 3 PET CE2 CAP -0.115000 12.0110 0 21002 DE 3 PET HE2 HP 0.115000 1.0080 0 21003 DE 3 PET CG CAP 0.100000 12.0110 0 21004 DE 3 PET C1 CL 0.630000 12.0110 0 21005 DE 3 PET O11 OBL -0.520000 15.9990 0 21006 DE 3 PET O12 OSL -0.340000 15.9990 0 21007 DE 3 PET C3 CTL2 -0.050000 12.0110 0 21008 DE 3 PET H31 HAL2 0.090000 1.0080 0 21009 DE 3 PET H32 HAL2 0.090000 1.0080 0 21010 DE 3 PET CZ CAP 0.100000 12.0110 0 21011 DE 3 PET C2 CL 0.630000 12.0110 0 21012 DE 3 PET O21 OBL -0.520000 15.9990 0 21013 DE 3 PET O22 OSL -0.340000 15.9990 0 21014 DE 3 PET C4 CTL2 -0.050000 12.0110 0 21015 DE 3 PET H41 HAL2 0.090000 1.0080 0 21016 DE 3 PET H42 HAL2 0.090000 1.0080 0 21017 DE 4 PET CD1 CAP -0.115000 12.0110 0 21018 DE 4 PET HD1 HP 0.115000 1.0080 0 21019 DE 4 PET CE1 CAP -0.115000 12.0110 0 21020 DE 4 PET HE1 HP 0.115000 1.0080 0 21021 DE 4 PET CD2 CAP -0.115000 12.0110 0 21022 DE 4 PET HD2 HP 0.115000 1.0080 0 21023 DE 4 PET CE2 CAP -0.115000 12.0110 0 21024 DE 4 PET HE2 HP 0.115000 1.0080 0 21025 DE 4 PET CG CAP 0.100000 12.0110 0 21026 DE 4 PET C1 CL 0.630000 12.0110 0 21027 DE 4 PET O11 OBL -0.520000 15.9990 0 21028 DE 4 PET O12 OSL -0.340000 15.9990 0 21029 DE 4 PET C3 CTL2 -0.050000 12.0110 0 21030 DE 4 PET H31 HAL2 0.090000 1.0080 0 21031 DE 4 PET H32 HAL2 0.090000 1.0080 0 21032 DE 4 PET CZ CAP 0.100000 12.0110 0 21033 DE 4 PET C2 CL 0.630000 12.0110 0 21034 DE 4 PET O21 OBL -0.520000 15.9990 0 21035 DE 4 PET O22 OSL -0.340000 15.9990 0 21036 DE 4 PET C4 CTL2 -0.050000 12.0110 0 21037 DE 4 PET H41 HAL2 0.090000 1.0080 0 21038 DE 4 PET H42 HAL2 0.090000 1.0080 0 21039 DE 5 PET CD1 CAP -0.115000 12.0110 0 21040 DE 5 PET HD1 HP 0.115000 1.0080 0 21041 DE 5 PET CE1 CAP -0.115000 12.0110 0 21042 DE 5 PET HE1 HP 0.115000 1.0080 0 21043 DE 5 PET CD2 CAP -0.115000 12.0110 0 21044 DE 5 PET HD2 HP 0.115000 1.0080 0 21045 DE 5 PET CE2 CAP -0.115000 12.0110 0 21046 DE 5 PET HE2 HP 0.115000 1.0080 0 21047 DE 5 PET CG CAP 0.100000 12.0110 0 21048 DE 5 PET C1 CL 0.630000 12.0110 0 21049 DE 5 PET O11 OBL -0.520000 15.9990 0 21050 DE 5 PET O12 OSL -0.340000 15.9990 0 21051 DE 5 PET C3 CTL2 -0.050000 12.0110 0 21052 DE 5 PET H31 HAL2 0.090000 1.0080 0 21053 DE 5 PET H32 HAL2 0.090000 1.0080 0 21054 DE 5 PET CZ CAP 0.100000 12.0110 0 21055 DE 5 PET C2 CL 0.630000 12.0110 0 21056 DE 5 PET O21 OBL -0.520000 15.9990 0 21057 DE 5 PET O22 OSL -0.340000 15.9990 0 21058 DE 5 PET C4 CTL2 -0.050000 12.0110 0 21059 DE 5 PET H41 HAL2 0.090000 1.0080 0 21060 DE 5 PET H42 HAL2 0.090000 1.0080 0 21061 DE 6 PET CD1 CAP -0.115000 12.0110 0 21062 DE 6 PET HD1 HP 0.115000 1.0080 0 21063 DE 6 PET CE1 CAP -0.115000 12.0110 0 21064 DE 6 PET HE1 HP 0.115000 1.0080 0 21065 DE 6 PET CD2 CAP -0.115000 12.0110 0 21066 DE 6 PET HD2 HP 0.115000 1.0080 0 21067 DE 6 PET CE2 CAP -0.115000 12.0110 0 21068 DE 6 PET HE2 HP 0.115000 1.0080 0 21069 DE 6 PET CG CAP 0.100000 12.0110 0 21070 DE 6 PET C1 CL 0.630000 12.0110 0 21071 DE 6 PET O11 OBL -0.520000 15.9990 0 21072 DE 6 PET O12 OSL -0.340000 15.9990 0 21073 DE 6 PET C3 CTL2 -0.050000 12.0110 0 21074 DE 6 PET H31 HAL2 0.090000 1.0080 0 21075 DE 6 PET H32 HAL2 0.090000 1.0080 0 21076 DE 6 PET CZ CAP 0.100000 12.0110 0 21077 DE 6 PET C2 CL 0.630000 12.0110 0 21078 DE 6 PET O21 OBL -0.520000 15.9990 0 21079 DE 6 PET O22 OSL -0.340000 15.9990 0 21080 DE 6 PET C4 CTL2 -0.050000 12.0110 0 21081 DE 6 PET H41 HAL2 0.090000 1.0080 0 21082 DE 6 PET H42 HAL2 0.090000 1.0080 0 21083 DE 7 PET CD1 CAP -0.115000 12.0110 0 21084 DE 7 PET HD1 HP 0.115000 1.0080 0 21085 DE 7 PET CE1 CAP -0.115000 12.0110 0 21086 DE 7 PET HE1 HP 0.115000 1.0080 0 21087 DE 7 PET CD2 CAP -0.115000 12.0110 0 21088 DE 7 PET HD2 HP 0.115000 1.0080 0 21089 DE 7 PET CE2 CAP -0.115000 12.0110 0 21090 DE 7 PET HE2 HP 0.115000 1.0080 0 21091 DE 7 PET CG CAP 0.100000 12.0110 0 21092 DE 7 PET C1 CL 0.630000 12.0110 0 21093 DE 7 PET O11 OBL -0.520000 15.9990 0 21094 DE 7 PET O12 OSL -0.340000 15.9990 0 21095 DE 7 PET C3 CTL2 -0.050000 12.0110 0 21096 DE 7 PET H31 HAL2 0.090000 1.0080 0 21097 DE 7 PET H32 HAL2 0.090000 1.0080 0 21098 DE 7 PET CZ CAP 0.100000 12.0110 0 21099 DE 7 PET C2 CL 0.630000 12.0110 0 21100 DE 7 PET O21 OBL -0.520000 15.9990 0 21101 DE 7 PET O22 OSL -0.340000 15.9990 0 21102 DE 7 PET C4 CTL2 -0.050000 12.0110 0 21103 DE 7 PET H41 HAL2 0.090000 1.0080 0 21104 DE 7 PET H42 HAL2 0.090000 1.0080 0 21105 DE 8 PET CD1 CAP -0.115000 12.0110 0 21106 DE 8 PET HD1 HP 0.115000 1.0080 0 21107 DE 8 PET CE1 CAP -0.115000 12.0110 0 21108 DE 8 PET HE1 HP 0.115000 1.0080 0 21109 DE 8 PET CD2 CAP -0.115000 12.0110 0 21110 DE 8 PET HD2 HP 0.115000 1.0080 0 21111 DE 8 PET CE2 CAP -0.115000 12.0110 0 21112 DE 8 PET HE2 HP 0.115000 1.0080 0 21113 DE 8 PET CG CAP 0.100000 12.0110 0 21114 DE 8 PET C1 CL 0.630000 12.0110 0 21115 DE 8 PET O11 OBL -0.520000 15.9990 0 21116 DE 8 PET O12 OSL -0.340000 15.9990 0 21117 DE 8 PET C3 CTL2 -0.050000 12.0110 0 21118 DE 8 PET H31 HAL2 0.090000 1.0080 0 21119 DE 8 PET H32 HAL2 0.090000 1.0080 0 21120 DE 8 PET CZ CAP 0.100000 12.0110 0 21121 DE 8 PET C2 CL 0.630000 12.0110 0 21122 DE 8 PET O21 OBL -0.520000 15.9990 0 21123 DE 8 PET O22 OSL -0.340000 15.9990 0 21124 DE 8 PET C4 CTL2 -0.050000 12.0110 0 21125 DE 8 PET H41 HAL2 0.090000 1.0080 0 21126 DE 8 PET H42 HAL2 0.090000 1.0080 0 21127 DE 9 PET C1 CD 0.750000 12.0110 0 21128 DE 9 PET O11 OB -0.550000 15.9990 0 21129 DE 9 PET O12 OH1 -0.610000 15.9990 0 21130 DE 9 PET CG CAP -0.030000 12.0110 0 21131 DE 9 PET H12 H 0.440000 1.0080 0 21132 DE 9 PET CD1 CAP -0.115000 12.0110 0 21133 DE 9 PET HD1 HP 0.115000 1.0080 0 21134 DE 9 PET CE1 CAP -0.115000 12.0110 0 21135 DE 9 PET HE1 HP 0.115000 1.0080 0 21136 DE 9 PET CD2 CAP -0.115000 12.0110 0 21137 DE 9 PET HD2 HP 0.115000 1.0080 0 21138 DE 9 PET CE2 CAP -0.115000 12.0110 0 21139 DE 9 PET HE2 HP 0.115000 1.0080 0 21140 DE 9 PET CZ CAP 0.100000 12.0110 0 21141 DE 9 PET C2 CL 0.630000 12.0110 0 21142 DE 9 PET O21 OBL -0.520000 15.9990 0 21143 DE 9 PET O22 OSL -0.340000 15.9990 0 21144 DE 9 PET C4 CTL2 -0.050000 12.0110 0 21145 DE 9 PET H41 HAL2 0.090000 1.0080 0 21146 DE 9 PET H42 HAL2 0.090000 1.0080 0 21147 DF 1 PET C2 CD 0.750000 12.0110 0 21148 DF 1 PET O21 OB -0.550000 15.9990 0 21149 DF 1 PET O22 OH1 -0.610000 15.9990 0 21150 DF 1 PET CZ CAP -0.030000 12.0110 0 21151 DF 1 PET H22 H 0.440000 1.0080 0 21152 DF 1 PET CD1 CAP -0.115000 12.0110 0 21153 DF 1 PET HD1 HP 0.115000 1.0080 0 21154 DF 1 PET CE1 CAP -0.115000 12.0110 0 21155 DF 1 PET HE1 HP 0.115000 1.0080 0 21156 DF 1 PET CD2 CAP -0.115000 12.0110 0 21157 DF 1 PET HD2 HP 0.115000 1.0080 0 21158 DF 1 PET CE2 CAP -0.115000 12.0110 0 21159 DF 1 PET HE2 HP 0.115000 1.0080 0 21160 DF 1 PET CG CAP 0.100000 12.0110 0 21161 DF 1 PET C1 CL 0.630000 12.0110 0 21162 DF 1 PET O11 OBL -0.520000 15.9990 0 21163 DF 1 PET O12 OSL -0.340000 15.9990 0 21164 DF 1 PET C3 CTL2 -0.050000 12.0110 0 21165 DF 1 PET H31 HAL2 0.090000 1.0080 0 21166 DF 1 PET H32 HAL2 0.090000 1.0080 0 21167 DF 2 PET CD1 CAP -0.115000 12.0110 0 21168 DF 2 PET HD1 HP 0.115000 1.0080 0 21169 DF 2 PET CE1 CAP -0.115000 12.0110 0 21170 DF 2 PET HE1 HP 0.115000 1.0080 0 21171 DF 2 PET CD2 CAP -0.115000 12.0110 0 21172 DF 2 PET HD2 HP 0.115000 1.0080 0 21173 DF 2 PET CE2 CAP -0.115000 12.0110 0 21174 DF 2 PET HE2 HP 0.115000 1.0080 0 21175 DF 2 PET CG CAP 0.100000 12.0110 0 21176 DF 2 PET C1 CL 0.630000 12.0110 0 21177 DF 2 PET O11 OBL -0.520000 15.9990 0 21178 DF 2 PET O12 OSL -0.340000 15.9990 0 21179 DF 2 PET C3 CTL2 -0.050000 12.0110 0 21180 DF 2 PET H31 HAL2 0.090000 1.0080 0 21181 DF 2 PET H32 HAL2 0.090000 1.0080 0 21182 DF 2 PET CZ CAP 0.100000 12.0110 0 21183 DF 2 PET C2 CL 0.630000 12.0110 0 21184 DF 2 PET O21 OBL -0.520000 15.9990 0 21185 DF 2 PET O22 OSL -0.340000 15.9990 0 21186 DF 2 PET C4 CTL2 -0.050000 12.0110 0 21187 DF 2 PET H41 HAL2 0.090000 1.0080 0 21188 DF 2 PET H42 HAL2 0.090000 1.0080 0 21189 DF 3 PET CD1 CAP -0.115000 12.0110 0 21190 DF 3 PET HD1 HP 0.115000 1.0080 0 21191 DF 3 PET CE1 CAP -0.115000 12.0110 0 21192 DF 3 PET HE1 HP 0.115000 1.0080 0 21193 DF 3 PET CD2 CAP -0.115000 12.0110 0 21194 DF 3 PET HD2 HP 0.115000 1.0080 0 21195 DF 3 PET CE2 CAP -0.115000 12.0110 0 21196 DF 3 PET HE2 HP 0.115000 1.0080 0 21197 DF 3 PET CG CAP 0.100000 12.0110 0 21198 DF 3 PET C1 CL 0.630000 12.0110 0 21199 DF 3 PET O11 OBL -0.520000 15.9990 0 21200 DF 3 PET O12 OSL -0.340000 15.9990 0 21201 DF 3 PET C3 CTL2 -0.050000 12.0110 0 21202 DF 3 PET H31 HAL2 0.090000 1.0080 0 21203 DF 3 PET H32 HAL2 0.090000 1.0080 0 21204 DF 3 PET CZ CAP 0.100000 12.0110 0 21205 DF 3 PET C2 CL 0.630000 12.0110 0 21206 DF 3 PET O21 OBL -0.520000 15.9990 0 21207 DF 3 PET O22 OSL -0.340000 15.9990 0 21208 DF 3 PET C4 CTL2 -0.050000 12.0110 0 21209 DF 3 PET H41 HAL2 0.090000 1.0080 0 21210 DF 3 PET H42 HAL2 0.090000 1.0080 0 21211 DF 4 PET CD1 CAP -0.115000 12.0110 0 21212 DF 4 PET HD1 HP 0.115000 1.0080 0 21213 DF 4 PET CE1 CAP -0.115000 12.0110 0 21214 DF 4 PET HE1 HP 0.115000 1.0080 0 21215 DF 4 PET CD2 CAP -0.115000 12.0110 0 21216 DF 4 PET HD2 HP 0.115000 1.0080 0 21217 DF 4 PET CE2 CAP -0.115000 12.0110 0 21218 DF 4 PET HE2 HP 0.115000 1.0080 0 21219 DF 4 PET CG CAP 0.100000 12.0110 0 21220 DF 4 PET C1 CL 0.630000 12.0110 0 21221 DF 4 PET O11 OBL -0.520000 15.9990 0 21222 DF 4 PET O12 OSL -0.340000 15.9990 0 21223 DF 4 PET C3 CTL2 -0.050000 12.0110 0 21224 DF 4 PET H31 HAL2 0.090000 1.0080 0 21225 DF 4 PET H32 HAL2 0.090000 1.0080 0 21226 DF 4 PET CZ CAP 0.100000 12.0110 0 21227 DF 4 PET C2 CL 0.630000 12.0110 0 21228 DF 4 PET O21 OBL -0.520000 15.9990 0 21229 DF 4 PET O22 OSL -0.340000 15.9990 0 21230 DF 4 PET C4 CTL2 -0.050000 12.0110 0 21231 DF 4 PET H41 HAL2 0.090000 1.0080 0 21232 DF 4 PET H42 HAL2 0.090000 1.0080 0 21233 DF 5 PET CD1 CAP -0.115000 12.0110 0 21234 DF 5 PET HD1 HP 0.115000 1.0080 0 21235 DF 5 PET CE1 CAP -0.115000 12.0110 0 21236 DF 5 PET HE1 HP 0.115000 1.0080 0 21237 DF 5 PET CD2 CAP -0.115000 12.0110 0 21238 DF 5 PET HD2 HP 0.115000 1.0080 0 21239 DF 5 PET CE2 CAP -0.115000 12.0110 0 21240 DF 5 PET HE2 HP 0.115000 1.0080 0 21241 DF 5 PET CG CAP 0.100000 12.0110 0 21242 DF 5 PET C1 CL 0.630000 12.0110 0 21243 DF 5 PET O11 OBL -0.520000 15.9990 0 21244 DF 5 PET O12 OSL -0.340000 15.9990 0 21245 DF 5 PET C3 CTL2 -0.050000 12.0110 0 21246 DF 5 PET H31 HAL2 0.090000 1.0080 0 21247 DF 5 PET H32 HAL2 0.090000 1.0080 0 21248 DF 5 PET CZ CAP 0.100000 12.0110 0 21249 DF 5 PET C2 CL 0.630000 12.0110 0 21250 DF 5 PET O21 OBL -0.520000 15.9990 0 21251 DF 5 PET O22 OSL -0.340000 15.9990 0 21252 DF 5 PET C4 CTL2 -0.050000 12.0110 0 21253 DF 5 PET H41 HAL2 0.090000 1.0080 0 21254 DF 5 PET H42 HAL2 0.090000 1.0080 0 21255 DF 6 PET CD1 CAP -0.115000 12.0110 0 21256 DF 6 PET HD1 HP 0.115000 1.0080 0 21257 DF 6 PET CE1 CAP -0.115000 12.0110 0 21258 DF 6 PET HE1 HP 0.115000 1.0080 0 21259 DF 6 PET CD2 CAP -0.115000 12.0110 0 21260 DF 6 PET HD2 HP 0.115000 1.0080 0 21261 DF 6 PET CE2 CAP -0.115000 12.0110 0 21262 DF 6 PET HE2 HP 0.115000 1.0080 0 21263 DF 6 PET CG CAP 0.100000 12.0110 0 21264 DF 6 PET C1 CL 0.630000 12.0110 0 21265 DF 6 PET O11 OBL -0.520000 15.9990 0 21266 DF 6 PET O12 OSL -0.340000 15.9990 0 21267 DF 6 PET C3 CTL2 -0.050000 12.0110 0 21268 DF 6 PET H31 HAL2 0.090000 1.0080 0 21269 DF 6 PET H32 HAL2 0.090000 1.0080 0 21270 DF 6 PET CZ CAP 0.100000 12.0110 0 21271 DF 6 PET C2 CL 0.630000 12.0110 0 21272 DF 6 PET O21 OBL -0.520000 15.9990 0 21273 DF 6 PET O22 OSL -0.340000 15.9990 0 21274 DF 6 PET C4 CTL2 -0.050000 12.0110 0 21275 DF 6 PET H41 HAL2 0.090000 1.0080 0 21276 DF 6 PET H42 HAL2 0.090000 1.0080 0 21277 DF 7 PET CD1 CAP -0.115000 12.0110 0 21278 DF 7 PET HD1 HP 0.115000 1.0080 0 21279 DF 7 PET CE1 CAP -0.115000 12.0110 0 21280 DF 7 PET HE1 HP 0.115000 1.0080 0 21281 DF 7 PET CD2 CAP -0.115000 12.0110 0 21282 DF 7 PET HD2 HP 0.115000 1.0080 0 21283 DF 7 PET CE2 CAP -0.115000 12.0110 0 21284 DF 7 PET HE2 HP 0.115000 1.0080 0 21285 DF 7 PET CG CAP 0.100000 12.0110 0 21286 DF 7 PET C1 CL 0.630000 12.0110 0 21287 DF 7 PET O11 OBL -0.520000 15.9990 0 21288 DF 7 PET O12 OSL -0.340000 15.9990 0 21289 DF 7 PET C3 CTL2 -0.050000 12.0110 0 21290 DF 7 PET H31 HAL2 0.090000 1.0080 0 21291 DF 7 PET H32 HAL2 0.090000 1.0080 0 21292 DF 7 PET CZ CAP 0.100000 12.0110 0 21293 DF 7 PET C2 CL 0.630000 12.0110 0 21294 DF 7 PET O21 OBL -0.520000 15.9990 0 21295 DF 7 PET O22 OSL -0.340000 15.9990 0 21296 DF 7 PET C4 CTL2 -0.050000 12.0110 0 21297 DF 7 PET H41 HAL2 0.090000 1.0080 0 21298 DF 7 PET H42 HAL2 0.090000 1.0080 0 21299 DF 8 PET CD1 CAP -0.115000 12.0110 0 21300 DF 8 PET HD1 HP 0.115000 1.0080 0 21301 DF 8 PET CE1 CAP -0.115000 12.0110 0 21302 DF 8 PET HE1 HP 0.115000 1.0080 0 21303 DF 8 PET CD2 CAP -0.115000 12.0110 0 21304 DF 8 PET HD2 HP 0.115000 1.0080 0 21305 DF 8 PET CE2 CAP -0.115000 12.0110 0 21306 DF 8 PET HE2 HP 0.115000 1.0080 0 21307 DF 8 PET CG CAP 0.100000 12.0110 0 21308 DF 8 PET C1 CL 0.630000 12.0110 0 21309 DF 8 PET O11 OBL -0.520000 15.9990 0 21310 DF 8 PET O12 OSL -0.340000 15.9990 0 21311 DF 8 PET C3 CTL2 -0.050000 12.0110 0 21312 DF 8 PET H31 HAL2 0.090000 1.0080 0 21313 DF 8 PET H32 HAL2 0.090000 1.0080 0 21314 DF 8 PET CZ CAP 0.100000 12.0110 0 21315 DF 8 PET C2 CL 0.630000 12.0110 0 21316 DF 8 PET O21 OBL -0.520000 15.9990 0 21317 DF 8 PET O22 OSL -0.340000 15.9990 0 21318 DF 8 PET C4 CTL2 -0.050000 12.0110 0 21319 DF 8 PET H41 HAL2 0.090000 1.0080 0 21320 DF 8 PET H42 HAL2 0.090000 1.0080 0 21321 DF 9 PET C1 CD 0.750000 12.0110 0 21322 DF 9 PET O11 OB -0.550000 15.9990 0 21323 DF 9 PET O12 OH1 -0.610000 15.9990 0 21324 DF 9 PET CG CAP -0.030000 12.0110 0 21325 DF 9 PET H12 H 0.440000 1.0080 0 21326 DF 9 PET CD1 CAP -0.115000 12.0110 0 21327 DF 9 PET HD1 HP 0.115000 1.0080 0 21328 DF 9 PET CE1 CAP -0.115000 12.0110 0 21329 DF 9 PET HE1 HP 0.115000 1.0080 0 21330 DF 9 PET CD2 CAP -0.115000 12.0110 0 21331 DF 9 PET HD2 HP 0.115000 1.0080 0 21332 DF 9 PET CE2 CAP -0.115000 12.0110 0 21333 DF 9 PET HE2 HP 0.115000 1.0080 0 21334 DF 9 PET CZ CAP 0.100000 12.0110 0 21335 DF 9 PET C2 CL 0.630000 12.0110 0 21336 DF 9 PET O21 OBL -0.520000 15.9990 0 21337 DF 9 PET O22 OSL -0.340000 15.9990 0 21338 DF 9 PET C4 CTL2 -0.050000 12.0110 0 21339 DF 9 PET H41 HAL2 0.090000 1.0080 0 21340 DF 9 PET H42 HAL2 0.090000 1.0080 0 21341 DG 1 PET C2 CD 0.750000 12.0110 0 21342 DG 1 PET O21 OB -0.550000 15.9990 0 21343 DG 1 PET O22 OH1 -0.610000 15.9990 0 21344 DG 1 PET CZ CAP -0.030000 12.0110 0 21345 DG 1 PET H22 H 0.440000 1.0080 0 21346 DG 1 PET CD1 CAP -0.115000 12.0110 0 21347 DG 1 PET HD1 HP 0.115000 1.0080 0 21348 DG 1 PET CE1 CAP -0.115000 12.0110 0 21349 DG 1 PET HE1 HP 0.115000 1.0080 0 21350 DG 1 PET CD2 CAP -0.115000 12.0110 0 21351 DG 1 PET HD2 HP 0.115000 1.0080 0 21352 DG 1 PET CE2 CAP -0.115000 12.0110 0 21353 DG 1 PET HE2 HP 0.115000 1.0080 0 21354 DG 1 PET CG CAP 0.100000 12.0110 0 21355 DG 1 PET C1 CL 0.630000 12.0110 0 21356 DG 1 PET O11 OBL -0.520000 15.9990 0 21357 DG 1 PET O12 OSL -0.340000 15.9990 0 21358 DG 1 PET C3 CTL2 -0.050000 12.0110 0 21359 DG 1 PET H31 HAL2 0.090000 1.0080 0 21360 DG 1 PET H32 HAL2 0.090000 1.0080 0 21361 DG 2 PET CD1 CAP -0.115000 12.0110 0 21362 DG 2 PET HD1 HP 0.115000 1.0080 0 21363 DG 2 PET CE1 CAP -0.115000 12.0110 0 21364 DG 2 PET HE1 HP 0.115000 1.0080 0 21365 DG 2 PET CD2 CAP -0.115000 12.0110 0 21366 DG 2 PET HD2 HP 0.115000 1.0080 0 21367 DG 2 PET CE2 CAP -0.115000 12.0110 0 21368 DG 2 PET HE2 HP 0.115000 1.0080 0 21369 DG 2 PET CG CAP 0.100000 12.0110 0 21370 DG 2 PET C1 CL 0.630000 12.0110 0 21371 DG 2 PET O11 OBL -0.520000 15.9990 0 21372 DG 2 PET O12 OSL -0.340000 15.9990 0 21373 DG 2 PET C3 CTL2 -0.050000 12.0110 0 21374 DG 2 PET H31 HAL2 0.090000 1.0080 0 21375 DG 2 PET H32 HAL2 0.090000 1.0080 0 21376 DG 2 PET CZ CAP 0.100000 12.0110 0 21377 DG 2 PET C2 CL 0.630000 12.0110 0 21378 DG 2 PET O21 OBL -0.520000 15.9990 0 21379 DG 2 PET O22 OSL -0.340000 15.9990 0 21380 DG 2 PET C4 CTL2 -0.050000 12.0110 0 21381 DG 2 PET H41 HAL2 0.090000 1.0080 0 21382 DG 2 PET H42 HAL2 0.090000 1.0080 0 21383 DG 3 PET CD1 CAP -0.115000 12.0110 0 21384 DG 3 PET HD1 HP 0.115000 1.0080 0 21385 DG 3 PET CE1 CAP -0.115000 12.0110 0 21386 DG 3 PET HE1 HP 0.115000 1.0080 0 21387 DG 3 PET CD2 CAP -0.115000 12.0110 0 21388 DG 3 PET HD2 HP 0.115000 1.0080 0 21389 DG 3 PET CE2 CAP -0.115000 12.0110 0 21390 DG 3 PET HE2 HP 0.115000 1.0080 0 21391 DG 3 PET CG CAP 0.100000 12.0110 0 21392 DG 3 PET C1 CL 0.630000 12.0110 0 21393 DG 3 PET O11 OBL -0.520000 15.9990 0 21394 DG 3 PET O12 OSL -0.340000 15.9990 0 21395 DG 3 PET C3 CTL2 -0.050000 12.0110 0 21396 DG 3 PET H31 HAL2 0.090000 1.0080 0 21397 DG 3 PET H32 HAL2 0.090000 1.0080 0 21398 DG 3 PET CZ CAP 0.100000 12.0110 0 21399 DG 3 PET C2 CL 0.630000 12.0110 0 21400 DG 3 PET O21 OBL -0.520000 15.9990 0 21401 DG 3 PET O22 OSL -0.340000 15.9990 0 21402 DG 3 PET C4 CTL2 -0.050000 12.0110 0 21403 DG 3 PET H41 HAL2 0.090000 1.0080 0 21404 DG 3 PET H42 HAL2 0.090000 1.0080 0 21405 DG 4 PET CD1 CAP -0.115000 12.0110 0 21406 DG 4 PET HD1 HP 0.115000 1.0080 0 21407 DG 4 PET CE1 CAP -0.115000 12.0110 0 21408 DG 4 PET HE1 HP 0.115000 1.0080 0 21409 DG 4 PET CD2 CAP -0.115000 12.0110 0 21410 DG 4 PET HD2 HP 0.115000 1.0080 0 21411 DG 4 PET CE2 CAP -0.115000 12.0110 0 21412 DG 4 PET HE2 HP 0.115000 1.0080 0 21413 DG 4 PET CG CAP 0.100000 12.0110 0 21414 DG 4 PET C1 CL 0.630000 12.0110 0 21415 DG 4 PET O11 OBL -0.520000 15.9990 0 21416 DG 4 PET O12 OSL -0.340000 15.9990 0 21417 DG 4 PET C3 CTL2 -0.050000 12.0110 0 21418 DG 4 PET H31 HAL2 0.090000 1.0080 0 21419 DG 4 PET H32 HAL2 0.090000 1.0080 0 21420 DG 4 PET CZ CAP 0.100000 12.0110 0 21421 DG 4 PET C2 CL 0.630000 12.0110 0 21422 DG 4 PET O21 OBL -0.520000 15.9990 0 21423 DG 4 PET O22 OSL -0.340000 15.9990 0 21424 DG 4 PET C4 CTL2 -0.050000 12.0110 0 21425 DG 4 PET H41 HAL2 0.090000 1.0080 0 21426 DG 4 PET H42 HAL2 0.090000 1.0080 0 21427 DG 5 PET CD1 CAP -0.115000 12.0110 0 21428 DG 5 PET HD1 HP 0.115000 1.0080 0 21429 DG 5 PET CE1 CAP -0.115000 12.0110 0 21430 DG 5 PET HE1 HP 0.115000 1.0080 0 21431 DG 5 PET CD2 CAP -0.115000 12.0110 0 21432 DG 5 PET HD2 HP 0.115000 1.0080 0 21433 DG 5 PET CE2 CAP -0.115000 12.0110 0 21434 DG 5 PET HE2 HP 0.115000 1.0080 0 21435 DG 5 PET CG CAP 0.100000 12.0110 0 21436 DG 5 PET C1 CL 0.630000 12.0110 0 21437 DG 5 PET O11 OBL -0.520000 15.9990 0 21438 DG 5 PET O12 OSL -0.340000 15.9990 0 21439 DG 5 PET C3 CTL2 -0.050000 12.0110 0 21440 DG 5 PET H31 HAL2 0.090000 1.0080 0 21441 DG 5 PET H32 HAL2 0.090000 1.0080 0 21442 DG 5 PET CZ CAP 0.100000 12.0110 0 21443 DG 5 PET C2 CL 0.630000 12.0110 0 21444 DG 5 PET O21 OBL -0.520000 15.9990 0 21445 DG 5 PET O22 OSL -0.340000 15.9990 0 21446 DG 5 PET C4 CTL2 -0.050000 12.0110 0 21447 DG 5 PET H41 HAL2 0.090000 1.0080 0 21448 DG 5 PET H42 HAL2 0.090000 1.0080 0 21449 DG 6 PET CD1 CAP -0.115000 12.0110 0 21450 DG 6 PET HD1 HP 0.115000 1.0080 0 21451 DG 6 PET CE1 CAP -0.115000 12.0110 0 21452 DG 6 PET HE1 HP 0.115000 1.0080 0 21453 DG 6 PET CD2 CAP -0.115000 12.0110 0 21454 DG 6 PET HD2 HP 0.115000 1.0080 0 21455 DG 6 PET CE2 CAP -0.115000 12.0110 0 21456 DG 6 PET HE2 HP 0.115000 1.0080 0 21457 DG 6 PET CG CAP 0.100000 12.0110 0 21458 DG 6 PET C1 CL 0.630000 12.0110 0 21459 DG 6 PET O11 OBL -0.520000 15.9990 0 21460 DG 6 PET O12 OSL -0.340000 15.9990 0 21461 DG 6 PET C3 CTL2 -0.050000 12.0110 0 21462 DG 6 PET H31 HAL2 0.090000 1.0080 0 21463 DG 6 PET H32 HAL2 0.090000 1.0080 0 21464 DG 6 PET CZ CAP 0.100000 12.0110 0 21465 DG 6 PET C2 CL 0.630000 12.0110 0 21466 DG 6 PET O21 OBL -0.520000 15.9990 0 21467 DG 6 PET O22 OSL -0.340000 15.9990 0 21468 DG 6 PET C4 CTL2 -0.050000 12.0110 0 21469 DG 6 PET H41 HAL2 0.090000 1.0080 0 21470 DG 6 PET H42 HAL2 0.090000 1.0080 0 21471 DG 7 PET CD1 CAP -0.115000 12.0110 0 21472 DG 7 PET HD1 HP 0.115000 1.0080 0 21473 DG 7 PET CE1 CAP -0.115000 12.0110 0 21474 DG 7 PET HE1 HP 0.115000 1.0080 0 21475 DG 7 PET CD2 CAP -0.115000 12.0110 0 21476 DG 7 PET HD2 HP 0.115000 1.0080 0 21477 DG 7 PET CE2 CAP -0.115000 12.0110 0 21478 DG 7 PET HE2 HP 0.115000 1.0080 0 21479 DG 7 PET CG CAP 0.100000 12.0110 0 21480 DG 7 PET C1 CL 0.630000 12.0110 0 21481 DG 7 PET O11 OBL -0.520000 15.9990 0 21482 DG 7 PET O12 OSL -0.340000 15.9990 0 21483 DG 7 PET C3 CTL2 -0.050000 12.0110 0 21484 DG 7 PET H31 HAL2 0.090000 1.0080 0 21485 DG 7 PET H32 HAL2 0.090000 1.0080 0 21486 DG 7 PET CZ CAP 0.100000 12.0110 0 21487 DG 7 PET C2 CL 0.630000 12.0110 0 21488 DG 7 PET O21 OBL -0.520000 15.9990 0 21489 DG 7 PET O22 OSL -0.340000 15.9990 0 21490 DG 7 PET C4 CTL2 -0.050000 12.0110 0 21491 DG 7 PET H41 HAL2 0.090000 1.0080 0 21492 DG 7 PET H42 HAL2 0.090000 1.0080 0 21493 DG 8 PET CD1 CAP -0.115000 12.0110 0 21494 DG 8 PET HD1 HP 0.115000 1.0080 0 21495 DG 8 PET CE1 CAP -0.115000 12.0110 0 21496 DG 8 PET HE1 HP 0.115000 1.0080 0 21497 DG 8 PET CD2 CAP -0.115000 12.0110 0 21498 DG 8 PET HD2 HP 0.115000 1.0080 0 21499 DG 8 PET CE2 CAP -0.115000 12.0110 0 21500 DG 8 PET HE2 HP 0.115000 1.0080 0 21501 DG 8 PET CG CAP 0.100000 12.0110 0 21502 DG 8 PET C1 CL 0.630000 12.0110 0 21503 DG 8 PET O11 OBL -0.520000 15.9990 0 21504 DG 8 PET O12 OSL -0.340000 15.9990 0 21505 DG 8 PET C3 CTL2 -0.050000 12.0110 0 21506 DG 8 PET H31 HAL2 0.090000 1.0080 0 21507 DG 8 PET H32 HAL2 0.090000 1.0080 0 21508 DG 8 PET CZ CAP 0.100000 12.0110 0 21509 DG 8 PET C2 CL 0.630000 12.0110 0 21510 DG 8 PET O21 OBL -0.520000 15.9990 0 21511 DG 8 PET O22 OSL -0.340000 15.9990 0 21512 DG 8 PET C4 CTL2 -0.050000 12.0110 0 21513 DG 8 PET H41 HAL2 0.090000 1.0080 0 21514 DG 8 PET H42 HAL2 0.090000 1.0080 0 21515 DG 9 PET C1 CD 0.750000 12.0110 0 21516 DG 9 PET O11 OB -0.550000 15.9990 0 21517 DG 9 PET O12 OH1 -0.610000 15.9990 0 21518 DG 9 PET CG CAP -0.030000 12.0110 0 21519 DG 9 PET H12 H 0.440000 1.0080 0 21520 DG 9 PET CD1 CAP -0.115000 12.0110 0 21521 DG 9 PET HD1 HP 0.115000 1.0080 0 21522 DG 9 PET CE1 CAP -0.115000 12.0110 0 21523 DG 9 PET HE1 HP 0.115000 1.0080 0 21524 DG 9 PET CD2 CAP -0.115000 12.0110 0 21525 DG 9 PET HD2 HP 0.115000 1.0080 0 21526 DG 9 PET CE2 CAP -0.115000 12.0110 0 21527 DG 9 PET HE2 HP 0.115000 1.0080 0 21528 DG 9 PET CZ CAP 0.100000 12.0110 0 21529 DG 9 PET C2 CL 0.630000 12.0110 0 21530 DG 9 PET O21 OBL -0.520000 15.9990 0 21531 DG 9 PET O22 OSL -0.340000 15.9990 0 21532 DG 9 PET C4 CTL2 -0.050000 12.0110 0 21533 DG 9 PET H41 HAL2 0.090000 1.0080 0 21534 DG 9 PET H42 HAL2 0.090000 1.0080 0 21535 DH 1 PET C2 CD 0.750000 12.0110 0 21536 DH 1 PET O21 OB -0.550000 15.9990 0 21537 DH 1 PET O22 OH1 -0.610000 15.9990 0 21538 DH 1 PET CZ CAP -0.030000 12.0110 0 21539 DH 1 PET H22 H 0.440000 1.0080 0 21540 DH 1 PET CD1 CAP -0.115000 12.0110 0 21541 DH 1 PET HD1 HP 0.115000 1.0080 0 21542 DH 1 PET CE1 CAP -0.115000 12.0110 0 21543 DH 1 PET HE1 HP 0.115000 1.0080 0 21544 DH 1 PET CD2 CAP -0.115000 12.0110 0 21545 DH 1 PET HD2 HP 0.115000 1.0080 0 21546 DH 1 PET CE2 CAP -0.115000 12.0110 0 21547 DH 1 PET HE2 HP 0.115000 1.0080 0 21548 DH 1 PET CG CAP 0.100000 12.0110 0 21549 DH 1 PET C1 CL 0.630000 12.0110 0 21550 DH 1 PET O11 OBL -0.520000 15.9990 0 21551 DH 1 PET O12 OSL -0.340000 15.9990 0 21552 DH 1 PET C3 CTL2 -0.050000 12.0110 0 21553 DH 1 PET H31 HAL2 0.090000 1.0080 0 21554 DH 1 PET H32 HAL2 0.090000 1.0080 0 21555 DH 2 PET CD1 CAP -0.115000 12.0110 0 21556 DH 2 PET HD1 HP 0.115000 1.0080 0 21557 DH 2 PET CE1 CAP -0.115000 12.0110 0 21558 DH 2 PET HE1 HP 0.115000 1.0080 0 21559 DH 2 PET CD2 CAP -0.115000 12.0110 0 21560 DH 2 PET HD2 HP 0.115000 1.0080 0 21561 DH 2 PET CE2 CAP -0.115000 12.0110 0 21562 DH 2 PET HE2 HP 0.115000 1.0080 0 21563 DH 2 PET CG CAP 0.100000 12.0110 0 21564 DH 2 PET C1 CL 0.630000 12.0110 0 21565 DH 2 PET O11 OBL -0.520000 15.9990 0 21566 DH 2 PET O12 OSL -0.340000 15.9990 0 21567 DH 2 PET C3 CTL2 -0.050000 12.0110 0 21568 DH 2 PET H31 HAL2 0.090000 1.0080 0 21569 DH 2 PET H32 HAL2 0.090000 1.0080 0 21570 DH 2 PET CZ CAP 0.100000 12.0110 0 21571 DH 2 PET C2 CL 0.630000 12.0110 0 21572 DH 2 PET O21 OBL -0.520000 15.9990 0 21573 DH 2 PET O22 OSL -0.340000 15.9990 0 21574 DH 2 PET C4 CTL2 -0.050000 12.0110 0 21575 DH 2 PET H41 HAL2 0.090000 1.0080 0 21576 DH 2 PET H42 HAL2 0.090000 1.0080 0 21577 DH 3 PET CD1 CAP -0.115000 12.0110 0 21578 DH 3 PET HD1 HP 0.115000 1.0080 0 21579 DH 3 PET CE1 CAP -0.115000 12.0110 0 21580 DH 3 PET HE1 HP 0.115000 1.0080 0 21581 DH 3 PET CD2 CAP -0.115000 12.0110 0 21582 DH 3 PET HD2 HP 0.115000 1.0080 0 21583 DH 3 PET CE2 CAP -0.115000 12.0110 0 21584 DH 3 PET HE2 HP 0.115000 1.0080 0 21585 DH 3 PET CG CAP 0.100000 12.0110 0 21586 DH 3 PET C1 CL 0.630000 12.0110 0 21587 DH 3 PET O11 OBL -0.520000 15.9990 0 21588 DH 3 PET O12 OSL -0.340000 15.9990 0 21589 DH 3 PET C3 CTL2 -0.050000 12.0110 0 21590 DH 3 PET H31 HAL2 0.090000 1.0080 0 21591 DH 3 PET H32 HAL2 0.090000 1.0080 0 21592 DH 3 PET CZ CAP 0.100000 12.0110 0 21593 DH 3 PET C2 CL 0.630000 12.0110 0 21594 DH 3 PET O21 OBL -0.520000 15.9990 0 21595 DH 3 PET O22 OSL -0.340000 15.9990 0 21596 DH 3 PET C4 CTL2 -0.050000 12.0110 0 21597 DH 3 PET H41 HAL2 0.090000 1.0080 0 21598 DH 3 PET H42 HAL2 0.090000 1.0080 0 21599 DH 4 PET CD1 CAP -0.115000 12.0110 0 21600 DH 4 PET HD1 HP 0.115000 1.0080 0 21601 DH 4 PET CE1 CAP -0.115000 12.0110 0 21602 DH 4 PET HE1 HP 0.115000 1.0080 0 21603 DH 4 PET CD2 CAP -0.115000 12.0110 0 21604 DH 4 PET HD2 HP 0.115000 1.0080 0 21605 DH 4 PET CE2 CAP -0.115000 12.0110 0 21606 DH 4 PET HE2 HP 0.115000 1.0080 0 21607 DH 4 PET CG CAP 0.100000 12.0110 0 21608 DH 4 PET C1 CL 0.630000 12.0110 0 21609 DH 4 PET O11 OBL -0.520000 15.9990 0 21610 DH 4 PET O12 OSL -0.340000 15.9990 0 21611 DH 4 PET C3 CTL2 -0.050000 12.0110 0 21612 DH 4 PET H31 HAL2 0.090000 1.0080 0 21613 DH 4 PET H32 HAL2 0.090000 1.0080 0 21614 DH 4 PET CZ CAP 0.100000 12.0110 0 21615 DH 4 PET C2 CL 0.630000 12.0110 0 21616 DH 4 PET O21 OBL -0.520000 15.9990 0 21617 DH 4 PET O22 OSL -0.340000 15.9990 0 21618 DH 4 PET C4 CTL2 -0.050000 12.0110 0 21619 DH 4 PET H41 HAL2 0.090000 1.0080 0 21620 DH 4 PET H42 HAL2 0.090000 1.0080 0 21621 DH 5 PET CD1 CAP -0.115000 12.0110 0 21622 DH 5 PET HD1 HP 0.115000 1.0080 0 21623 DH 5 PET CE1 CAP -0.115000 12.0110 0 21624 DH 5 PET HE1 HP 0.115000 1.0080 0 21625 DH 5 PET CD2 CAP -0.115000 12.0110 0 21626 DH 5 PET HD2 HP 0.115000 1.0080 0 21627 DH 5 PET CE2 CAP -0.115000 12.0110 0 21628 DH 5 PET HE2 HP 0.115000 1.0080 0 21629 DH 5 PET CG CAP 0.100000 12.0110 0 21630 DH 5 PET C1 CL 0.630000 12.0110 0 21631 DH 5 PET O11 OBL -0.520000 15.9990 0 21632 DH 5 PET O12 OSL -0.340000 15.9990 0 21633 DH 5 PET C3 CTL2 -0.050000 12.0110 0 21634 DH 5 PET H31 HAL2 0.090000 1.0080 0 21635 DH 5 PET H32 HAL2 0.090000 1.0080 0 21636 DH 5 PET CZ CAP 0.100000 12.0110 0 21637 DH 5 PET C2 CL 0.630000 12.0110 0 21638 DH 5 PET O21 OBL -0.520000 15.9990 0 21639 DH 5 PET O22 OSL -0.340000 15.9990 0 21640 DH 5 PET C4 CTL2 -0.050000 12.0110 0 21641 DH 5 PET H41 HAL2 0.090000 1.0080 0 21642 DH 5 PET H42 HAL2 0.090000 1.0080 0 21643 DH 6 PET CD1 CAP -0.115000 12.0110 0 21644 DH 6 PET HD1 HP 0.115000 1.0080 0 21645 DH 6 PET CE1 CAP -0.115000 12.0110 0 21646 DH 6 PET HE1 HP 0.115000 1.0080 0 21647 DH 6 PET CD2 CAP -0.115000 12.0110 0 21648 DH 6 PET HD2 HP 0.115000 1.0080 0 21649 DH 6 PET CE2 CAP -0.115000 12.0110 0 21650 DH 6 PET HE2 HP 0.115000 1.0080 0 21651 DH 6 PET CG CAP 0.100000 12.0110 0 21652 DH 6 PET C1 CL 0.630000 12.0110 0 21653 DH 6 PET O11 OBL -0.520000 15.9990 0 21654 DH 6 PET O12 OSL -0.340000 15.9990 0 21655 DH 6 PET C3 CTL2 -0.050000 12.0110 0 21656 DH 6 PET H31 HAL2 0.090000 1.0080 0 21657 DH 6 PET H32 HAL2 0.090000 1.0080 0 21658 DH 6 PET CZ CAP 0.100000 12.0110 0 21659 DH 6 PET C2 CL 0.630000 12.0110 0 21660 DH 6 PET O21 OBL -0.520000 15.9990 0 21661 DH 6 PET O22 OSL -0.340000 15.9990 0 21662 DH 6 PET C4 CTL2 -0.050000 12.0110 0 21663 DH 6 PET H41 HAL2 0.090000 1.0080 0 21664 DH 6 PET H42 HAL2 0.090000 1.0080 0 21665 DH 7 PET CD1 CAP -0.115000 12.0110 0 21666 DH 7 PET HD1 HP 0.115000 1.0080 0 21667 DH 7 PET CE1 CAP -0.115000 12.0110 0 21668 DH 7 PET HE1 HP 0.115000 1.0080 0 21669 DH 7 PET CD2 CAP -0.115000 12.0110 0 21670 DH 7 PET HD2 HP 0.115000 1.0080 0 21671 DH 7 PET CE2 CAP -0.115000 12.0110 0 21672 DH 7 PET HE2 HP 0.115000 1.0080 0 21673 DH 7 PET CG CAP 0.100000 12.0110 0 21674 DH 7 PET C1 CL 0.630000 12.0110 0 21675 DH 7 PET O11 OBL -0.520000 15.9990 0 21676 DH 7 PET O12 OSL -0.340000 15.9990 0 21677 DH 7 PET C3 CTL2 -0.050000 12.0110 0 21678 DH 7 PET H31 HAL2 0.090000 1.0080 0 21679 DH 7 PET H32 HAL2 0.090000 1.0080 0 21680 DH 7 PET CZ CAP 0.100000 12.0110 0 21681 DH 7 PET C2 CL 0.630000 12.0110 0 21682 DH 7 PET O21 OBL -0.520000 15.9990 0 21683 DH 7 PET O22 OSL -0.340000 15.9990 0 21684 DH 7 PET C4 CTL2 -0.050000 12.0110 0 21685 DH 7 PET H41 HAL2 0.090000 1.0080 0 21686 DH 7 PET H42 HAL2 0.090000 1.0080 0 21687 DH 8 PET CD1 CAP -0.115000 12.0110 0 21688 DH 8 PET HD1 HP 0.115000 1.0080 0 21689 DH 8 PET CE1 CAP -0.115000 12.0110 0 21690 DH 8 PET HE1 HP 0.115000 1.0080 0 21691 DH 8 PET CD2 CAP -0.115000 12.0110 0 21692 DH 8 PET HD2 HP 0.115000 1.0080 0 21693 DH 8 PET CE2 CAP -0.115000 12.0110 0 21694 DH 8 PET HE2 HP 0.115000 1.0080 0 21695 DH 8 PET CG CAP 0.100000 12.0110 0 21696 DH 8 PET C1 CL 0.630000 12.0110 0 21697 DH 8 PET O11 OBL -0.520000 15.9990 0 21698 DH 8 PET O12 OSL -0.340000 15.9990 0 21699 DH 8 PET C3 CTL2 -0.050000 12.0110 0 21700 DH 8 PET H31 HAL2 0.090000 1.0080 0 21701 DH 8 PET H32 HAL2 0.090000 1.0080 0 21702 DH 8 PET CZ CAP 0.100000 12.0110 0 21703 DH 8 PET C2 CL 0.630000 12.0110 0 21704 DH 8 PET O21 OBL -0.520000 15.9990 0 21705 DH 8 PET O22 OSL -0.340000 15.9990 0 21706 DH 8 PET C4 CTL2 -0.050000 12.0110 0 21707 DH 8 PET H41 HAL2 0.090000 1.0080 0 21708 DH 8 PET H42 HAL2 0.090000 1.0080 0 21709 DH 9 PET C1 CD 0.750000 12.0110 0 21710 DH 9 PET O11 OB -0.550000 15.9990 0 21711 DH 9 PET O12 OH1 -0.610000 15.9990 0 21712 DH 9 PET CG CAP -0.030000 12.0110 0 21713 DH 9 PET H12 H 0.440000 1.0080 0 21714 DH 9 PET CD1 CAP -0.115000 12.0110 0 21715 DH 9 PET HD1 HP 0.115000 1.0080 0 21716 DH 9 PET CE1 CAP -0.115000 12.0110 0 21717 DH 9 PET HE1 HP 0.115000 1.0080 0 21718 DH 9 PET CD2 CAP -0.115000 12.0110 0 21719 DH 9 PET HD2 HP 0.115000 1.0080 0 21720 DH 9 PET CE2 CAP -0.115000 12.0110 0 21721 DH 9 PET HE2 HP 0.115000 1.0080 0 21722 DH 9 PET CZ CAP 0.100000 12.0110 0 21723 DH 9 PET C2 CL 0.630000 12.0110 0 21724 DH 9 PET O21 OBL -0.520000 15.9990 0 21725 DH 9 PET O22 OSL -0.340000 15.9990 0 21726 DH 9 PET C4 CTL2 -0.050000 12.0110 0 21727 DH 9 PET H41 HAL2 0.090000 1.0080 0 21728 DH 9 PET H42 HAL2 0.090000 1.0080 0 21729 DI 1 PET C2 CD 0.750000 12.0110 0 21730 DI 1 PET O21 OB -0.550000 15.9990 0 21731 DI 1 PET O22 OH1 -0.610000 15.9990 0 21732 DI 1 PET CZ CAP -0.030000 12.0110 0 21733 DI 1 PET H22 H 0.440000 1.0080 0 21734 DI 1 PET CD1 CAP -0.115000 12.0110 0 21735 DI 1 PET HD1 HP 0.115000 1.0080 0 21736 DI 1 PET CE1 CAP -0.115000 12.0110 0 21737 DI 1 PET HE1 HP 0.115000 1.0080 0 21738 DI 1 PET CD2 CAP -0.115000 12.0110 0 21739 DI 1 PET HD2 HP 0.115000 1.0080 0 21740 DI 1 PET CE2 CAP -0.115000 12.0110 0 21741 DI 1 PET HE2 HP 0.115000 1.0080 0 21742 DI 1 PET CG CAP 0.100000 12.0110 0 21743 DI 1 PET C1 CL 0.630000 12.0110 0 21744 DI 1 PET O11 OBL -0.520000 15.9990 0 21745 DI 1 PET O12 OSL -0.340000 15.9990 0 21746 DI 1 PET C3 CTL2 -0.050000 12.0110 0 21747 DI 1 PET H31 HAL2 0.090000 1.0080 0 21748 DI 1 PET H32 HAL2 0.090000 1.0080 0 21749 DI 2 PET CD1 CAP -0.115000 12.0110 0 21750 DI 2 PET HD1 HP 0.115000 1.0080 0 21751 DI 2 PET CE1 CAP -0.115000 12.0110 0 21752 DI 2 PET HE1 HP 0.115000 1.0080 0 21753 DI 2 PET CD2 CAP -0.115000 12.0110 0 21754 DI 2 PET HD2 HP 0.115000 1.0080 0 21755 DI 2 PET CE2 CAP -0.115000 12.0110 0 21756 DI 2 PET HE2 HP 0.115000 1.0080 0 21757 DI 2 PET CG CAP 0.100000 12.0110 0 21758 DI 2 PET C1 CL 0.630000 12.0110 0 21759 DI 2 PET O11 OBL -0.520000 15.9990 0 21760 DI 2 PET O12 OSL -0.340000 15.9990 0 21761 DI 2 PET C3 CTL2 -0.050000 12.0110 0 21762 DI 2 PET H31 HAL2 0.090000 1.0080 0 21763 DI 2 PET H32 HAL2 0.090000 1.0080 0 21764 DI 2 PET CZ CAP 0.100000 12.0110 0 21765 DI 2 PET C2 CL 0.630000 12.0110 0 21766 DI 2 PET O21 OBL -0.520000 15.9990 0 21767 DI 2 PET O22 OSL -0.340000 15.9990 0 21768 DI 2 PET C4 CTL2 -0.050000 12.0110 0 21769 DI 2 PET H41 HAL2 0.090000 1.0080 0 21770 DI 2 PET H42 HAL2 0.090000 1.0080 0 21771 DI 3 PET CD1 CAP -0.115000 12.0110 0 21772 DI 3 PET HD1 HP 0.115000 1.0080 0 21773 DI 3 PET CE1 CAP -0.115000 12.0110 0 21774 DI 3 PET HE1 HP 0.115000 1.0080 0 21775 DI 3 PET CD2 CAP -0.115000 12.0110 0 21776 DI 3 PET HD2 HP 0.115000 1.0080 0 21777 DI 3 PET CE2 CAP -0.115000 12.0110 0 21778 DI 3 PET HE2 HP 0.115000 1.0080 0 21779 DI 3 PET CG CAP 0.100000 12.0110 0 21780 DI 3 PET C1 CL 0.630000 12.0110 0 21781 DI 3 PET O11 OBL -0.520000 15.9990 0 21782 DI 3 PET O12 OSL -0.340000 15.9990 0 21783 DI 3 PET C3 CTL2 -0.050000 12.0110 0 21784 DI 3 PET H31 HAL2 0.090000 1.0080 0 21785 DI 3 PET H32 HAL2 0.090000 1.0080 0 21786 DI 3 PET CZ CAP 0.100000 12.0110 0 21787 DI 3 PET C2 CL 0.630000 12.0110 0 21788 DI 3 PET O21 OBL -0.520000 15.9990 0 21789 DI 3 PET O22 OSL -0.340000 15.9990 0 21790 DI 3 PET C4 CTL2 -0.050000 12.0110 0 21791 DI 3 PET H41 HAL2 0.090000 1.0080 0 21792 DI 3 PET H42 HAL2 0.090000 1.0080 0 21793 DI 4 PET CD1 CAP -0.115000 12.0110 0 21794 DI 4 PET HD1 HP 0.115000 1.0080 0 21795 DI 4 PET CE1 CAP -0.115000 12.0110 0 21796 DI 4 PET HE1 HP 0.115000 1.0080 0 21797 DI 4 PET CD2 CAP -0.115000 12.0110 0 21798 DI 4 PET HD2 HP 0.115000 1.0080 0 21799 DI 4 PET CE2 CAP -0.115000 12.0110 0 21800 DI 4 PET HE2 HP 0.115000 1.0080 0 21801 DI 4 PET CG CAP 0.100000 12.0110 0 21802 DI 4 PET C1 CL 0.630000 12.0110 0 21803 DI 4 PET O11 OBL -0.520000 15.9990 0 21804 DI 4 PET O12 OSL -0.340000 15.9990 0 21805 DI 4 PET C3 CTL2 -0.050000 12.0110 0 21806 DI 4 PET H31 HAL2 0.090000 1.0080 0 21807 DI 4 PET H32 HAL2 0.090000 1.0080 0 21808 DI 4 PET CZ CAP 0.100000 12.0110 0 21809 DI 4 PET C2 CL 0.630000 12.0110 0 21810 DI 4 PET O21 OBL -0.520000 15.9990 0 21811 DI 4 PET O22 OSL -0.340000 15.9990 0 21812 DI 4 PET C4 CTL2 -0.050000 12.0110 0 21813 DI 4 PET H41 HAL2 0.090000 1.0080 0 21814 DI 4 PET H42 HAL2 0.090000 1.0080 0 21815 DI 5 PET CD1 CAP -0.115000 12.0110 0 21816 DI 5 PET HD1 HP 0.115000 1.0080 0 21817 DI 5 PET CE1 CAP -0.115000 12.0110 0 21818 DI 5 PET HE1 HP 0.115000 1.0080 0 21819 DI 5 PET CD2 CAP -0.115000 12.0110 0 21820 DI 5 PET HD2 HP 0.115000 1.0080 0 21821 DI 5 PET CE2 CAP -0.115000 12.0110 0 21822 DI 5 PET HE2 HP 0.115000 1.0080 0 21823 DI 5 PET CG CAP 0.100000 12.0110 0 21824 DI 5 PET C1 CL 0.630000 12.0110 0 21825 DI 5 PET O11 OBL -0.520000 15.9990 0 21826 DI 5 PET O12 OSL -0.340000 15.9990 0 21827 DI 5 PET C3 CTL2 -0.050000 12.0110 0 21828 DI 5 PET H31 HAL2 0.090000 1.0080 0 21829 DI 5 PET H32 HAL2 0.090000 1.0080 0 21830 DI 5 PET CZ CAP 0.100000 12.0110 0 21831 DI 5 PET C2 CL 0.630000 12.0110 0 21832 DI 5 PET O21 OBL -0.520000 15.9990 0 21833 DI 5 PET O22 OSL -0.340000 15.9990 0 21834 DI 5 PET C4 CTL2 -0.050000 12.0110 0 21835 DI 5 PET H41 HAL2 0.090000 1.0080 0 21836 DI 5 PET H42 HAL2 0.090000 1.0080 0 21837 DI 6 PET CD1 CAP -0.115000 12.0110 0 21838 DI 6 PET HD1 HP 0.115000 1.0080 0 21839 DI 6 PET CE1 CAP -0.115000 12.0110 0 21840 DI 6 PET HE1 HP 0.115000 1.0080 0 21841 DI 6 PET CD2 CAP -0.115000 12.0110 0 21842 DI 6 PET HD2 HP 0.115000 1.0080 0 21843 DI 6 PET CE2 CAP -0.115000 12.0110 0 21844 DI 6 PET HE2 HP 0.115000 1.0080 0 21845 DI 6 PET CG CAP 0.100000 12.0110 0 21846 DI 6 PET C1 CL 0.630000 12.0110 0 21847 DI 6 PET O11 OBL -0.520000 15.9990 0 21848 DI 6 PET O12 OSL -0.340000 15.9990 0 21849 DI 6 PET C3 CTL2 -0.050000 12.0110 0 21850 DI 6 PET H31 HAL2 0.090000 1.0080 0 21851 DI 6 PET H32 HAL2 0.090000 1.0080 0 21852 DI 6 PET CZ CAP 0.100000 12.0110 0 21853 DI 6 PET C2 CL 0.630000 12.0110 0 21854 DI 6 PET O21 OBL -0.520000 15.9990 0 21855 DI 6 PET O22 OSL -0.340000 15.9990 0 21856 DI 6 PET C4 CTL2 -0.050000 12.0110 0 21857 DI 6 PET H41 HAL2 0.090000 1.0080 0 21858 DI 6 PET H42 HAL2 0.090000 1.0080 0 21859 DI 7 PET CD1 CAP -0.115000 12.0110 0 21860 DI 7 PET HD1 HP 0.115000 1.0080 0 21861 DI 7 PET CE1 CAP -0.115000 12.0110 0 21862 DI 7 PET HE1 HP 0.115000 1.0080 0 21863 DI 7 PET CD2 CAP -0.115000 12.0110 0 21864 DI 7 PET HD2 HP 0.115000 1.0080 0 21865 DI 7 PET CE2 CAP -0.115000 12.0110 0 21866 DI 7 PET HE2 HP 0.115000 1.0080 0 21867 DI 7 PET CG CAP 0.100000 12.0110 0 21868 DI 7 PET C1 CL 0.630000 12.0110 0 21869 DI 7 PET O11 OBL -0.520000 15.9990 0 21870 DI 7 PET O12 OSL -0.340000 15.9990 0 21871 DI 7 PET C3 CTL2 -0.050000 12.0110 0 21872 DI 7 PET H31 HAL2 0.090000 1.0080 0 21873 DI 7 PET H32 HAL2 0.090000 1.0080 0 21874 DI 7 PET CZ CAP 0.100000 12.0110 0 21875 DI 7 PET C2 CL 0.630000 12.0110 0 21876 DI 7 PET O21 OBL -0.520000 15.9990 0 21877 DI 7 PET O22 OSL -0.340000 15.9990 0 21878 DI 7 PET C4 CTL2 -0.050000 12.0110 0 21879 DI 7 PET H41 HAL2 0.090000 1.0080 0 21880 DI 7 PET H42 HAL2 0.090000 1.0080 0 21881 DI 8 PET CD1 CAP -0.115000 12.0110 0 21882 DI 8 PET HD1 HP 0.115000 1.0080 0 21883 DI 8 PET CE1 CAP -0.115000 12.0110 0 21884 DI 8 PET HE1 HP 0.115000 1.0080 0 21885 DI 8 PET CD2 CAP -0.115000 12.0110 0 21886 DI 8 PET HD2 HP 0.115000 1.0080 0 21887 DI 8 PET CE2 CAP -0.115000 12.0110 0 21888 DI 8 PET HE2 HP 0.115000 1.0080 0 21889 DI 8 PET CG CAP 0.100000 12.0110 0 21890 DI 8 PET C1 CL 0.630000 12.0110 0 21891 DI 8 PET O11 OBL -0.520000 15.9990 0 21892 DI 8 PET O12 OSL -0.340000 15.9990 0 21893 DI 8 PET C3 CTL2 -0.050000 12.0110 0 21894 DI 8 PET H31 HAL2 0.090000 1.0080 0 21895 DI 8 PET H32 HAL2 0.090000 1.0080 0 21896 DI 8 PET CZ CAP 0.100000 12.0110 0 21897 DI 8 PET C2 CL 0.630000 12.0110 0 21898 DI 8 PET O21 OBL -0.520000 15.9990 0 21899 DI 8 PET O22 OSL -0.340000 15.9990 0 21900 DI 8 PET C4 CTL2 -0.050000 12.0110 0 21901 DI 8 PET H41 HAL2 0.090000 1.0080 0 21902 DI 8 PET H42 HAL2 0.090000 1.0080 0 21903 DI 9 PET C1 CD 0.750000 12.0110 0 21904 DI 9 PET O11 OB -0.550000 15.9990 0 21905 DI 9 PET O12 OH1 -0.610000 15.9990 0 21906 DI 9 PET CG CAP -0.030000 12.0110 0 21907 DI 9 PET H12 H 0.440000 1.0080 0 21908 DI 9 PET CD1 CAP -0.115000 12.0110 0 21909 DI 9 PET HD1 HP 0.115000 1.0080 0 21910 DI 9 PET CE1 CAP -0.115000 12.0110 0 21911 DI 9 PET HE1 HP 0.115000 1.0080 0 21912 DI 9 PET CD2 CAP -0.115000 12.0110 0 21913 DI 9 PET HD2 HP 0.115000 1.0080 0 21914 DI 9 PET CE2 CAP -0.115000 12.0110 0 21915 DI 9 PET HE2 HP 0.115000 1.0080 0 21916 DI 9 PET CZ CAP 0.100000 12.0110 0 21917 DI 9 PET C2 CL 0.630000 12.0110 0 21918 DI 9 PET O21 OBL -0.520000 15.9990 0 21919 DI 9 PET O22 OSL -0.340000 15.9990 0 21920 DI 9 PET C4 CTL2 -0.050000 12.0110 0 21921 DI 9 PET H41 HAL2 0.090000 1.0080 0 21922 DI 9 PET H42 HAL2 0.090000 1.0080 0 21923 DJ 1 PET C2 CD 0.750000 12.0110 0 21924 DJ 1 PET O21 OB -0.550000 15.9990 0 21925 DJ 1 PET O22 OH1 -0.610000 15.9990 0 21926 DJ 1 PET CZ CAP -0.030000 12.0110 0 21927 DJ 1 PET H22 H 0.440000 1.0080 0 21928 DJ 1 PET CD1 CAP -0.115000 12.0110 0 21929 DJ 1 PET HD1 HP 0.115000 1.0080 0 21930 DJ 1 PET CE1 CAP -0.115000 12.0110 0 21931 DJ 1 PET HE1 HP 0.115000 1.0080 0 21932 DJ 1 PET CD2 CAP -0.115000 12.0110 0 21933 DJ 1 PET HD2 HP 0.115000 1.0080 0 21934 DJ 1 PET CE2 CAP -0.115000 12.0110 0 21935 DJ 1 PET HE2 HP 0.115000 1.0080 0 21936 DJ 1 PET CG CAP 0.100000 12.0110 0 21937 DJ 1 PET C1 CL 0.630000 12.0110 0 21938 DJ 1 PET O11 OBL -0.520000 15.9990 0 21939 DJ 1 PET O12 OSL -0.340000 15.9990 0 21940 DJ 1 PET C3 CTL2 -0.050000 12.0110 0 21941 DJ 1 PET H31 HAL2 0.090000 1.0080 0 21942 DJ 1 PET H32 HAL2 0.090000 1.0080 0 21943 DJ 2 PET CD1 CAP -0.115000 12.0110 0 21944 DJ 2 PET HD1 HP 0.115000 1.0080 0 21945 DJ 2 PET CE1 CAP -0.115000 12.0110 0 21946 DJ 2 PET HE1 HP 0.115000 1.0080 0 21947 DJ 2 PET CD2 CAP -0.115000 12.0110 0 21948 DJ 2 PET HD2 HP 0.115000 1.0080 0 21949 DJ 2 PET CE2 CAP -0.115000 12.0110 0 21950 DJ 2 PET HE2 HP 0.115000 1.0080 0 21951 DJ 2 PET CG CAP 0.100000 12.0110 0 21952 DJ 2 PET C1 CL 0.630000 12.0110 0 21953 DJ 2 PET O11 OBL -0.520000 15.9990 0 21954 DJ 2 PET O12 OSL -0.340000 15.9990 0 21955 DJ 2 PET C3 CTL2 -0.050000 12.0110 0 21956 DJ 2 PET H31 HAL2 0.090000 1.0080 0 21957 DJ 2 PET H32 HAL2 0.090000 1.0080 0 21958 DJ 2 PET CZ CAP 0.100000 12.0110 0 21959 DJ 2 PET C2 CL 0.630000 12.0110 0 21960 DJ 2 PET O21 OBL -0.520000 15.9990 0 21961 DJ 2 PET O22 OSL -0.340000 15.9990 0 21962 DJ 2 PET C4 CTL2 -0.050000 12.0110 0 21963 DJ 2 PET H41 HAL2 0.090000 1.0080 0 21964 DJ 2 PET H42 HAL2 0.090000 1.0080 0 21965 DJ 3 PET CD1 CAP -0.115000 12.0110 0 21966 DJ 3 PET HD1 HP 0.115000 1.0080 0 21967 DJ 3 PET CE1 CAP -0.115000 12.0110 0 21968 DJ 3 PET HE1 HP 0.115000 1.0080 0 21969 DJ 3 PET CD2 CAP -0.115000 12.0110 0 21970 DJ 3 PET HD2 HP 0.115000 1.0080 0 21971 DJ 3 PET CE2 CAP -0.115000 12.0110 0 21972 DJ 3 PET HE2 HP 0.115000 1.0080 0 21973 DJ 3 PET CG CAP 0.100000 12.0110 0 21974 DJ 3 PET C1 CL 0.630000 12.0110 0 21975 DJ 3 PET O11 OBL -0.520000 15.9990 0 21976 DJ 3 PET O12 OSL -0.340000 15.9990 0 21977 DJ 3 PET C3 CTL2 -0.050000 12.0110 0 21978 DJ 3 PET H31 HAL2 0.090000 1.0080 0 21979 DJ 3 PET H32 HAL2 0.090000 1.0080 0 21980 DJ 3 PET CZ CAP 0.100000 12.0110 0 21981 DJ 3 PET C2 CL 0.630000 12.0110 0 21982 DJ 3 PET O21 OBL -0.520000 15.9990 0 21983 DJ 3 PET O22 OSL -0.340000 15.9990 0 21984 DJ 3 PET C4 CTL2 -0.050000 12.0110 0 21985 DJ 3 PET H41 HAL2 0.090000 1.0080 0 21986 DJ 3 PET H42 HAL2 0.090000 1.0080 0 21987 DJ 4 PET CD1 CAP -0.115000 12.0110 0 21988 DJ 4 PET HD1 HP 0.115000 1.0080 0 21989 DJ 4 PET CE1 CAP -0.115000 12.0110 0 21990 DJ 4 PET HE1 HP 0.115000 1.0080 0 21991 DJ 4 PET CD2 CAP -0.115000 12.0110 0 21992 DJ 4 PET HD2 HP 0.115000 1.0080 0 21993 DJ 4 PET CE2 CAP -0.115000 12.0110 0 21994 DJ 4 PET HE2 HP 0.115000 1.0080 0 21995 DJ 4 PET CG CAP 0.100000 12.0110 0 21996 DJ 4 PET C1 CL 0.630000 12.0110 0 21997 DJ 4 PET O11 OBL -0.520000 15.9990 0 21998 DJ 4 PET O12 OSL -0.340000 15.9990 0 21999 DJ 4 PET C3 CTL2 -0.050000 12.0110 0 22000 DJ 4 PET H31 HAL2 0.090000 1.0080 0 22001 DJ 4 PET H32 HAL2 0.090000 1.0080 0 22002 DJ 4 PET CZ CAP 0.100000 12.0110 0 22003 DJ 4 PET C2 CL 0.630000 12.0110 0 22004 DJ 4 PET O21 OBL -0.520000 15.9990 0 22005 DJ 4 PET O22 OSL -0.340000 15.9990 0 22006 DJ 4 PET C4 CTL2 -0.050000 12.0110 0 22007 DJ 4 PET H41 HAL2 0.090000 1.0080 0 22008 DJ 4 PET H42 HAL2 0.090000 1.0080 0 22009 DJ 5 PET CD1 CAP -0.115000 12.0110 0 22010 DJ 5 PET HD1 HP 0.115000 1.0080 0 22011 DJ 5 PET CE1 CAP -0.115000 12.0110 0 22012 DJ 5 PET HE1 HP 0.115000 1.0080 0 22013 DJ 5 PET CD2 CAP -0.115000 12.0110 0 22014 DJ 5 PET HD2 HP 0.115000 1.0080 0 22015 DJ 5 PET CE2 CAP -0.115000 12.0110 0 22016 DJ 5 PET HE2 HP 0.115000 1.0080 0 22017 DJ 5 PET CG CAP 0.100000 12.0110 0 22018 DJ 5 PET C1 CL 0.630000 12.0110 0 22019 DJ 5 PET O11 OBL -0.520000 15.9990 0 22020 DJ 5 PET O12 OSL -0.340000 15.9990 0 22021 DJ 5 PET C3 CTL2 -0.050000 12.0110 0 22022 DJ 5 PET H31 HAL2 0.090000 1.0080 0 22023 DJ 5 PET H32 HAL2 0.090000 1.0080 0 22024 DJ 5 PET CZ CAP 0.100000 12.0110 0 22025 DJ 5 PET C2 CL 0.630000 12.0110 0 22026 DJ 5 PET O21 OBL -0.520000 15.9990 0 22027 DJ 5 PET O22 OSL -0.340000 15.9990 0 22028 DJ 5 PET C4 CTL2 -0.050000 12.0110 0 22029 DJ 5 PET H41 HAL2 0.090000 1.0080 0 22030 DJ 5 PET H42 HAL2 0.090000 1.0080 0 22031 DJ 6 PET CD1 CAP -0.115000 12.0110 0 22032 DJ 6 PET HD1 HP 0.115000 1.0080 0 22033 DJ 6 PET CE1 CAP -0.115000 12.0110 0 22034 DJ 6 PET HE1 HP 0.115000 1.0080 0 22035 DJ 6 PET CD2 CAP -0.115000 12.0110 0 22036 DJ 6 PET HD2 HP 0.115000 1.0080 0 22037 DJ 6 PET CE2 CAP -0.115000 12.0110 0 22038 DJ 6 PET HE2 HP 0.115000 1.0080 0 22039 DJ 6 PET CG CAP 0.100000 12.0110 0 22040 DJ 6 PET C1 CL 0.630000 12.0110 0 22041 DJ 6 PET O11 OBL -0.520000 15.9990 0 22042 DJ 6 PET O12 OSL -0.340000 15.9990 0 22043 DJ 6 PET C3 CTL2 -0.050000 12.0110 0 22044 DJ 6 PET H31 HAL2 0.090000 1.0080 0 22045 DJ 6 PET H32 HAL2 0.090000 1.0080 0 22046 DJ 6 PET CZ CAP 0.100000 12.0110 0 22047 DJ 6 PET C2 CL 0.630000 12.0110 0 22048 DJ 6 PET O21 OBL -0.520000 15.9990 0 22049 DJ 6 PET O22 OSL -0.340000 15.9990 0 22050 DJ 6 PET C4 CTL2 -0.050000 12.0110 0 22051 DJ 6 PET H41 HAL2 0.090000 1.0080 0 22052 DJ 6 PET H42 HAL2 0.090000 1.0080 0 22053 DJ 7 PET CD1 CAP -0.115000 12.0110 0 22054 DJ 7 PET HD1 HP 0.115000 1.0080 0 22055 DJ 7 PET CE1 CAP -0.115000 12.0110 0 22056 DJ 7 PET HE1 HP 0.115000 1.0080 0 22057 DJ 7 PET CD2 CAP -0.115000 12.0110 0 22058 DJ 7 PET HD2 HP 0.115000 1.0080 0 22059 DJ 7 PET CE2 CAP -0.115000 12.0110 0 22060 DJ 7 PET HE2 HP 0.115000 1.0080 0 22061 DJ 7 PET CG CAP 0.100000 12.0110 0 22062 DJ 7 PET C1 CL 0.630000 12.0110 0 22063 DJ 7 PET O11 OBL -0.520000 15.9990 0 22064 DJ 7 PET O12 OSL -0.340000 15.9990 0 22065 DJ 7 PET C3 CTL2 -0.050000 12.0110 0 22066 DJ 7 PET H31 HAL2 0.090000 1.0080 0 22067 DJ 7 PET H32 HAL2 0.090000 1.0080 0 22068 DJ 7 PET CZ CAP 0.100000 12.0110 0 22069 DJ 7 PET C2 CL 0.630000 12.0110 0 22070 DJ 7 PET O21 OBL -0.520000 15.9990 0 22071 DJ 7 PET O22 OSL -0.340000 15.9990 0 22072 DJ 7 PET C4 CTL2 -0.050000 12.0110 0 22073 DJ 7 PET H41 HAL2 0.090000 1.0080 0 22074 DJ 7 PET H42 HAL2 0.090000 1.0080 0 22075 DJ 8 PET CD1 CAP -0.115000 12.0110 0 22076 DJ 8 PET HD1 HP 0.115000 1.0080 0 22077 DJ 8 PET CE1 CAP -0.115000 12.0110 0 22078 DJ 8 PET HE1 HP 0.115000 1.0080 0 22079 DJ 8 PET CD2 CAP -0.115000 12.0110 0 22080 DJ 8 PET HD2 HP 0.115000 1.0080 0 22081 DJ 8 PET CE2 CAP -0.115000 12.0110 0 22082 DJ 8 PET HE2 HP 0.115000 1.0080 0 22083 DJ 8 PET CG CAP 0.100000 12.0110 0 22084 DJ 8 PET C1 CL 0.630000 12.0110 0 22085 DJ 8 PET O11 OBL -0.520000 15.9990 0 22086 DJ 8 PET O12 OSL -0.340000 15.9990 0 22087 DJ 8 PET C3 CTL2 -0.050000 12.0110 0 22088 DJ 8 PET H31 HAL2 0.090000 1.0080 0 22089 DJ 8 PET H32 HAL2 0.090000 1.0080 0 22090 DJ 8 PET CZ CAP 0.100000 12.0110 0 22091 DJ 8 PET C2 CL 0.630000 12.0110 0 22092 DJ 8 PET O21 OBL -0.520000 15.9990 0 22093 DJ 8 PET O22 OSL -0.340000 15.9990 0 22094 DJ 8 PET C4 CTL2 -0.050000 12.0110 0 22095 DJ 8 PET H41 HAL2 0.090000 1.0080 0 22096 DJ 8 PET H42 HAL2 0.090000 1.0080 0 22097 DJ 9 PET C1 CD 0.750000 12.0110 0 22098 DJ 9 PET O11 OB -0.550000 15.9990 0 22099 DJ 9 PET O12 OH1 -0.610000 15.9990 0 22100 DJ 9 PET CG CAP -0.030000 12.0110 0 22101 DJ 9 PET H12 H 0.440000 1.0080 0 22102 DJ 9 PET CD1 CAP -0.115000 12.0110 0 22103 DJ 9 PET HD1 HP 0.115000 1.0080 0 22104 DJ 9 PET CE1 CAP -0.115000 12.0110 0 22105 DJ 9 PET HE1 HP 0.115000 1.0080 0 22106 DJ 9 PET CD2 CAP -0.115000 12.0110 0 22107 DJ 9 PET HD2 HP 0.115000 1.0080 0 22108 DJ 9 PET CE2 CAP -0.115000 12.0110 0 22109 DJ 9 PET HE2 HP 0.115000 1.0080 0 22110 DJ 9 PET CZ CAP 0.100000 12.0110 0 22111 DJ 9 PET C2 CL 0.630000 12.0110 0 22112 DJ 9 PET O21 OBL -0.520000 15.9990 0 22113 DJ 9 PET O22 OSL -0.340000 15.9990 0 22114 DJ 9 PET C4 CTL2 -0.050000 12.0110 0 22115 DJ 9 PET H41 HAL2 0.090000 1.0080 0 22116 DJ 9 PET H42 HAL2 0.090000 1.0080 0 22117 DK 1 PET C2 CD 0.750000 12.0110 0 22118 DK 1 PET O21 OB -0.550000 15.9990 0 22119 DK 1 PET O22 OH1 -0.610000 15.9990 0 22120 DK 1 PET CZ CAP -0.030000 12.0110 0 22121 DK 1 PET H22 H 0.440000 1.0080 0 22122 DK 1 PET CD1 CAP -0.115000 12.0110 0 22123 DK 1 PET HD1 HP 0.115000 1.0080 0 22124 DK 1 PET CE1 CAP -0.115000 12.0110 0 22125 DK 1 PET HE1 HP 0.115000 1.0080 0 22126 DK 1 PET CD2 CAP -0.115000 12.0110 0 22127 DK 1 PET HD2 HP 0.115000 1.0080 0 22128 DK 1 PET CE2 CAP -0.115000 12.0110 0 22129 DK 1 PET HE2 HP 0.115000 1.0080 0 22130 DK 1 PET CG CAP 0.100000 12.0110 0 22131 DK 1 PET C1 CL 0.630000 12.0110 0 22132 DK 1 PET O11 OBL -0.520000 15.9990 0 22133 DK 1 PET O12 OSL -0.340000 15.9990 0 22134 DK 1 PET C3 CTL2 -0.050000 12.0110 0 22135 DK 1 PET H31 HAL2 0.090000 1.0080 0 22136 DK 1 PET H32 HAL2 0.090000 1.0080 0 22137 DK 2 PET CD1 CAP -0.115000 12.0110 0 22138 DK 2 PET HD1 HP 0.115000 1.0080 0 22139 DK 2 PET CE1 CAP -0.115000 12.0110 0 22140 DK 2 PET HE1 HP 0.115000 1.0080 0 22141 DK 2 PET CD2 CAP -0.115000 12.0110 0 22142 DK 2 PET HD2 HP 0.115000 1.0080 0 22143 DK 2 PET CE2 CAP -0.115000 12.0110 0 22144 DK 2 PET HE2 HP 0.115000 1.0080 0 22145 DK 2 PET CG CAP 0.100000 12.0110 0 22146 DK 2 PET C1 CL 0.630000 12.0110 0 22147 DK 2 PET O11 OBL -0.520000 15.9990 0 22148 DK 2 PET O12 OSL -0.340000 15.9990 0 22149 DK 2 PET C3 CTL2 -0.050000 12.0110 0 22150 DK 2 PET H31 HAL2 0.090000 1.0080 0 22151 DK 2 PET H32 HAL2 0.090000 1.0080 0 22152 DK 2 PET CZ CAP 0.100000 12.0110 0 22153 DK 2 PET C2 CL 0.630000 12.0110 0 22154 DK 2 PET O21 OBL -0.520000 15.9990 0 22155 DK 2 PET O22 OSL -0.340000 15.9990 0 22156 DK 2 PET C4 CTL2 -0.050000 12.0110 0 22157 DK 2 PET H41 HAL2 0.090000 1.0080 0 22158 DK 2 PET H42 HAL2 0.090000 1.0080 0 22159 DK 3 PET CD1 CAP -0.115000 12.0110 0 22160 DK 3 PET HD1 HP 0.115000 1.0080 0 22161 DK 3 PET CE1 CAP -0.115000 12.0110 0 22162 DK 3 PET HE1 HP 0.115000 1.0080 0 22163 DK 3 PET CD2 CAP -0.115000 12.0110 0 22164 DK 3 PET HD2 HP 0.115000 1.0080 0 22165 DK 3 PET CE2 CAP -0.115000 12.0110 0 22166 DK 3 PET HE2 HP 0.115000 1.0080 0 22167 DK 3 PET CG CAP 0.100000 12.0110 0 22168 DK 3 PET C1 CL 0.630000 12.0110 0 22169 DK 3 PET O11 OBL -0.520000 15.9990 0 22170 DK 3 PET O12 OSL -0.340000 15.9990 0 22171 DK 3 PET C3 CTL2 -0.050000 12.0110 0 22172 DK 3 PET H31 HAL2 0.090000 1.0080 0 22173 DK 3 PET H32 HAL2 0.090000 1.0080 0 22174 DK 3 PET CZ CAP 0.100000 12.0110 0 22175 DK 3 PET C2 CL 0.630000 12.0110 0 22176 DK 3 PET O21 OBL -0.520000 15.9990 0 22177 DK 3 PET O22 OSL -0.340000 15.9990 0 22178 DK 3 PET C4 CTL2 -0.050000 12.0110 0 22179 DK 3 PET H41 HAL2 0.090000 1.0080 0 22180 DK 3 PET H42 HAL2 0.090000 1.0080 0 22181 DK 4 PET CD1 CAP -0.115000 12.0110 0 22182 DK 4 PET HD1 HP 0.115000 1.0080 0 22183 DK 4 PET CE1 CAP -0.115000 12.0110 0 22184 DK 4 PET HE1 HP 0.115000 1.0080 0 22185 DK 4 PET CD2 CAP -0.115000 12.0110 0 22186 DK 4 PET HD2 HP 0.115000 1.0080 0 22187 DK 4 PET CE2 CAP -0.115000 12.0110 0 22188 DK 4 PET HE2 HP 0.115000 1.0080 0 22189 DK 4 PET CG CAP 0.100000 12.0110 0 22190 DK 4 PET C1 CL 0.630000 12.0110 0 22191 DK 4 PET O11 OBL -0.520000 15.9990 0 22192 DK 4 PET O12 OSL -0.340000 15.9990 0 22193 DK 4 PET C3 CTL2 -0.050000 12.0110 0 22194 DK 4 PET H31 HAL2 0.090000 1.0080 0 22195 DK 4 PET H32 HAL2 0.090000 1.0080 0 22196 DK 4 PET CZ CAP 0.100000 12.0110 0 22197 DK 4 PET C2 CL 0.630000 12.0110 0 22198 DK 4 PET O21 OBL -0.520000 15.9990 0 22199 DK 4 PET O22 OSL -0.340000 15.9990 0 22200 DK 4 PET C4 CTL2 -0.050000 12.0110 0 22201 DK 4 PET H41 HAL2 0.090000 1.0080 0 22202 DK 4 PET H42 HAL2 0.090000 1.0080 0 22203 DK 5 PET CD1 CAP -0.115000 12.0110 0 22204 DK 5 PET HD1 HP 0.115000 1.0080 0 22205 DK 5 PET CE1 CAP -0.115000 12.0110 0 22206 DK 5 PET HE1 HP 0.115000 1.0080 0 22207 DK 5 PET CD2 CAP -0.115000 12.0110 0 22208 DK 5 PET HD2 HP 0.115000 1.0080 0 22209 DK 5 PET CE2 CAP -0.115000 12.0110 0 22210 DK 5 PET HE2 HP 0.115000 1.0080 0 22211 DK 5 PET CG CAP 0.100000 12.0110 0 22212 DK 5 PET C1 CL 0.630000 12.0110 0 22213 DK 5 PET O11 OBL -0.520000 15.9990 0 22214 DK 5 PET O12 OSL -0.340000 15.9990 0 22215 DK 5 PET C3 CTL2 -0.050000 12.0110 0 22216 DK 5 PET H31 HAL2 0.090000 1.0080 0 22217 DK 5 PET H32 HAL2 0.090000 1.0080 0 22218 DK 5 PET CZ CAP 0.100000 12.0110 0 22219 DK 5 PET C2 CL 0.630000 12.0110 0 22220 DK 5 PET O21 OBL -0.520000 15.9990 0 22221 DK 5 PET O22 OSL -0.340000 15.9990 0 22222 DK 5 PET C4 CTL2 -0.050000 12.0110 0 22223 DK 5 PET H41 HAL2 0.090000 1.0080 0 22224 DK 5 PET H42 HAL2 0.090000 1.0080 0 22225 DK 6 PET CD1 CAP -0.115000 12.0110 0 22226 DK 6 PET HD1 HP 0.115000 1.0080 0 22227 DK 6 PET CE1 CAP -0.115000 12.0110 0 22228 DK 6 PET HE1 HP 0.115000 1.0080 0 22229 DK 6 PET CD2 CAP -0.115000 12.0110 0 22230 DK 6 PET HD2 HP 0.115000 1.0080 0 22231 DK 6 PET CE2 CAP -0.115000 12.0110 0 22232 DK 6 PET HE2 HP 0.115000 1.0080 0 22233 DK 6 PET CG CAP 0.100000 12.0110 0 22234 DK 6 PET C1 CL 0.630000 12.0110 0 22235 DK 6 PET O11 OBL -0.520000 15.9990 0 22236 DK 6 PET O12 OSL -0.340000 15.9990 0 22237 DK 6 PET C3 CTL2 -0.050000 12.0110 0 22238 DK 6 PET H31 HAL2 0.090000 1.0080 0 22239 DK 6 PET H32 HAL2 0.090000 1.0080 0 22240 DK 6 PET CZ CAP 0.100000 12.0110 0 22241 DK 6 PET C2 CL 0.630000 12.0110 0 22242 DK 6 PET O21 OBL -0.520000 15.9990 0 22243 DK 6 PET O22 OSL -0.340000 15.9990 0 22244 DK 6 PET C4 CTL2 -0.050000 12.0110 0 22245 DK 6 PET H41 HAL2 0.090000 1.0080 0 22246 DK 6 PET H42 HAL2 0.090000 1.0080 0 22247 DK 7 PET CD1 CAP -0.115000 12.0110 0 22248 DK 7 PET HD1 HP 0.115000 1.0080 0 22249 DK 7 PET CE1 CAP -0.115000 12.0110 0 22250 DK 7 PET HE1 HP 0.115000 1.0080 0 22251 DK 7 PET CD2 CAP -0.115000 12.0110 0 22252 DK 7 PET HD2 HP 0.115000 1.0080 0 22253 DK 7 PET CE2 CAP -0.115000 12.0110 0 22254 DK 7 PET HE2 HP 0.115000 1.0080 0 22255 DK 7 PET CG CAP 0.100000 12.0110 0 22256 DK 7 PET C1 CL 0.630000 12.0110 0 22257 DK 7 PET O11 OBL -0.520000 15.9990 0 22258 DK 7 PET O12 OSL -0.340000 15.9990 0 22259 DK 7 PET C3 CTL2 -0.050000 12.0110 0 22260 DK 7 PET H31 HAL2 0.090000 1.0080 0 22261 DK 7 PET H32 HAL2 0.090000 1.0080 0 22262 DK 7 PET CZ CAP 0.100000 12.0110 0 22263 DK 7 PET C2 CL 0.630000 12.0110 0 22264 DK 7 PET O21 OBL -0.520000 15.9990 0 22265 DK 7 PET O22 OSL -0.340000 15.9990 0 22266 DK 7 PET C4 CTL2 -0.050000 12.0110 0 22267 DK 7 PET H41 HAL2 0.090000 1.0080 0 22268 DK 7 PET H42 HAL2 0.090000 1.0080 0 22269 DK 8 PET CD1 CAP -0.115000 12.0110 0 22270 DK 8 PET HD1 HP 0.115000 1.0080 0 22271 DK 8 PET CE1 CAP -0.115000 12.0110 0 22272 DK 8 PET HE1 HP 0.115000 1.0080 0 22273 DK 8 PET CD2 CAP -0.115000 12.0110 0 22274 DK 8 PET HD2 HP 0.115000 1.0080 0 22275 DK 8 PET CE2 CAP -0.115000 12.0110 0 22276 DK 8 PET HE2 HP 0.115000 1.0080 0 22277 DK 8 PET CG CAP 0.100000 12.0110 0 22278 DK 8 PET C1 CL 0.630000 12.0110 0 22279 DK 8 PET O11 OBL -0.520000 15.9990 0 22280 DK 8 PET O12 OSL -0.340000 15.9990 0 22281 DK 8 PET C3 CTL2 -0.050000 12.0110 0 22282 DK 8 PET H31 HAL2 0.090000 1.0080 0 22283 DK 8 PET H32 HAL2 0.090000 1.0080 0 22284 DK 8 PET CZ CAP 0.100000 12.0110 0 22285 DK 8 PET C2 CL 0.630000 12.0110 0 22286 DK 8 PET O21 OBL -0.520000 15.9990 0 22287 DK 8 PET O22 OSL -0.340000 15.9990 0 22288 DK 8 PET C4 CTL2 -0.050000 12.0110 0 22289 DK 8 PET H41 HAL2 0.090000 1.0080 0 22290 DK 8 PET H42 HAL2 0.090000 1.0080 0 22291 DK 9 PET C1 CD 0.750000 12.0110 0 22292 DK 9 PET O11 OB -0.550000 15.9990 0 22293 DK 9 PET O12 OH1 -0.610000 15.9990 0 22294 DK 9 PET CG CAP -0.030000 12.0110 0 22295 DK 9 PET H12 H 0.440000 1.0080 0 22296 DK 9 PET CD1 CAP -0.115000 12.0110 0 22297 DK 9 PET HD1 HP 0.115000 1.0080 0 22298 DK 9 PET CE1 CAP -0.115000 12.0110 0 22299 DK 9 PET HE1 HP 0.115000 1.0080 0 22300 DK 9 PET CD2 CAP -0.115000 12.0110 0 22301 DK 9 PET HD2 HP 0.115000 1.0080 0 22302 DK 9 PET CE2 CAP -0.115000 12.0110 0 22303 DK 9 PET HE2 HP 0.115000 1.0080 0 22304 DK 9 PET CZ CAP 0.100000 12.0110 0 22305 DK 9 PET C2 CL 0.630000 12.0110 0 22306 DK 9 PET O21 OBL -0.520000 15.9990 0 22307 DK 9 PET O22 OSL -0.340000 15.9990 0 22308 DK 9 PET C4 CTL2 -0.050000 12.0110 0 22309 DK 9 PET H41 HAL2 0.090000 1.0080 0 22310 DK 9 PET H42 HAL2 0.090000 1.0080 0 22311 DL 1 PET C2 CD 0.750000 12.0110 0 22312 DL 1 PET O21 OB -0.550000 15.9990 0 22313 DL 1 PET O22 OH1 -0.610000 15.9990 0 22314 DL 1 PET CZ CAP -0.030000 12.0110 0 22315 DL 1 PET H22 H 0.440000 1.0080 0 22316 DL 1 PET CD1 CAP -0.115000 12.0110 0 22317 DL 1 PET HD1 HP 0.115000 1.0080 0 22318 DL 1 PET CE1 CAP -0.115000 12.0110 0 22319 DL 1 PET HE1 HP 0.115000 1.0080 0 22320 DL 1 PET CD2 CAP -0.115000 12.0110 0 22321 DL 1 PET HD2 HP 0.115000 1.0080 0 22322 DL 1 PET CE2 CAP -0.115000 12.0110 0 22323 DL 1 PET HE2 HP 0.115000 1.0080 0 22324 DL 1 PET CG CAP 0.100000 12.0110 0 22325 DL 1 PET C1 CL 0.630000 12.0110 0 22326 DL 1 PET O11 OBL -0.520000 15.9990 0 22327 DL 1 PET O12 OSL -0.340000 15.9990 0 22328 DL 1 PET C3 CTL2 -0.050000 12.0110 0 22329 DL 1 PET H31 HAL2 0.090000 1.0080 0 22330 DL 1 PET H32 HAL2 0.090000 1.0080 0 22331 DL 2 PET CD1 CAP -0.115000 12.0110 0 22332 DL 2 PET HD1 HP 0.115000 1.0080 0 22333 DL 2 PET CE1 CAP -0.115000 12.0110 0 22334 DL 2 PET HE1 HP 0.115000 1.0080 0 22335 DL 2 PET CD2 CAP -0.115000 12.0110 0 22336 DL 2 PET HD2 HP 0.115000 1.0080 0 22337 DL 2 PET CE2 CAP -0.115000 12.0110 0 22338 DL 2 PET HE2 HP 0.115000 1.0080 0 22339 DL 2 PET CG CAP 0.100000 12.0110 0 22340 DL 2 PET C1 CL 0.630000 12.0110 0 22341 DL 2 PET O11 OBL -0.520000 15.9990 0 22342 DL 2 PET O12 OSL -0.340000 15.9990 0 22343 DL 2 PET C3 CTL2 -0.050000 12.0110 0 22344 DL 2 PET H31 HAL2 0.090000 1.0080 0 22345 DL 2 PET H32 HAL2 0.090000 1.0080 0 22346 DL 2 PET CZ CAP 0.100000 12.0110 0 22347 DL 2 PET C2 CL 0.630000 12.0110 0 22348 DL 2 PET O21 OBL -0.520000 15.9990 0 22349 DL 2 PET O22 OSL -0.340000 15.9990 0 22350 DL 2 PET C4 CTL2 -0.050000 12.0110 0 22351 DL 2 PET H41 HAL2 0.090000 1.0080 0 22352 DL 2 PET H42 HAL2 0.090000 1.0080 0 22353 DL 3 PET CD1 CAP -0.115000 12.0110 0 22354 DL 3 PET HD1 HP 0.115000 1.0080 0 22355 DL 3 PET CE1 CAP -0.115000 12.0110 0 22356 DL 3 PET HE1 HP 0.115000 1.0080 0 22357 DL 3 PET CD2 CAP -0.115000 12.0110 0 22358 DL 3 PET HD2 HP 0.115000 1.0080 0 22359 DL 3 PET CE2 CAP -0.115000 12.0110 0 22360 DL 3 PET HE2 HP 0.115000 1.0080 0 22361 DL 3 PET CG CAP 0.100000 12.0110 0 22362 DL 3 PET C1 CL 0.630000 12.0110 0 22363 DL 3 PET O11 OBL -0.520000 15.9990 0 22364 DL 3 PET O12 OSL -0.340000 15.9990 0 22365 DL 3 PET C3 CTL2 -0.050000 12.0110 0 22366 DL 3 PET H31 HAL2 0.090000 1.0080 0 22367 DL 3 PET H32 HAL2 0.090000 1.0080 0 22368 DL 3 PET CZ CAP 0.100000 12.0110 0 22369 DL 3 PET C2 CL 0.630000 12.0110 0 22370 DL 3 PET O21 OBL -0.520000 15.9990 0 22371 DL 3 PET O22 OSL -0.340000 15.9990 0 22372 DL 3 PET C4 CTL2 -0.050000 12.0110 0 22373 DL 3 PET H41 HAL2 0.090000 1.0080 0 22374 DL 3 PET H42 HAL2 0.090000 1.0080 0 22375 DL 4 PET CD1 CAP -0.115000 12.0110 0 22376 DL 4 PET HD1 HP 0.115000 1.0080 0 22377 DL 4 PET CE1 CAP -0.115000 12.0110 0 22378 DL 4 PET HE1 HP 0.115000 1.0080 0 22379 DL 4 PET CD2 CAP -0.115000 12.0110 0 22380 DL 4 PET HD2 HP 0.115000 1.0080 0 22381 DL 4 PET CE2 CAP -0.115000 12.0110 0 22382 DL 4 PET HE2 HP 0.115000 1.0080 0 22383 DL 4 PET CG CAP 0.100000 12.0110 0 22384 DL 4 PET C1 CL 0.630000 12.0110 0 22385 DL 4 PET O11 OBL -0.520000 15.9990 0 22386 DL 4 PET O12 OSL -0.340000 15.9990 0 22387 DL 4 PET C3 CTL2 -0.050000 12.0110 0 22388 DL 4 PET H31 HAL2 0.090000 1.0080 0 22389 DL 4 PET H32 HAL2 0.090000 1.0080 0 22390 DL 4 PET CZ CAP 0.100000 12.0110 0 22391 DL 4 PET C2 CL 0.630000 12.0110 0 22392 DL 4 PET O21 OBL -0.520000 15.9990 0 22393 DL 4 PET O22 OSL -0.340000 15.9990 0 22394 DL 4 PET C4 CTL2 -0.050000 12.0110 0 22395 DL 4 PET H41 HAL2 0.090000 1.0080 0 22396 DL 4 PET H42 HAL2 0.090000 1.0080 0 22397 DL 5 PET CD1 CAP -0.115000 12.0110 0 22398 DL 5 PET HD1 HP 0.115000 1.0080 0 22399 DL 5 PET CE1 CAP -0.115000 12.0110 0 22400 DL 5 PET HE1 HP 0.115000 1.0080 0 22401 DL 5 PET CD2 CAP -0.115000 12.0110 0 22402 DL 5 PET HD2 HP 0.115000 1.0080 0 22403 DL 5 PET CE2 CAP -0.115000 12.0110 0 22404 DL 5 PET HE2 HP 0.115000 1.0080 0 22405 DL 5 PET CG CAP 0.100000 12.0110 0 22406 DL 5 PET C1 CL 0.630000 12.0110 0 22407 DL 5 PET O11 OBL -0.520000 15.9990 0 22408 DL 5 PET O12 OSL -0.340000 15.9990 0 22409 DL 5 PET C3 CTL2 -0.050000 12.0110 0 22410 DL 5 PET H31 HAL2 0.090000 1.0080 0 22411 DL 5 PET H32 HAL2 0.090000 1.0080 0 22412 DL 5 PET CZ CAP 0.100000 12.0110 0 22413 DL 5 PET C2 CL 0.630000 12.0110 0 22414 DL 5 PET O21 OBL -0.520000 15.9990 0 22415 DL 5 PET O22 OSL -0.340000 15.9990 0 22416 DL 5 PET C4 CTL2 -0.050000 12.0110 0 22417 DL 5 PET H41 HAL2 0.090000 1.0080 0 22418 DL 5 PET H42 HAL2 0.090000 1.0080 0 22419 DL 6 PET CD1 CAP -0.115000 12.0110 0 22420 DL 6 PET HD1 HP 0.115000 1.0080 0 22421 DL 6 PET CE1 CAP -0.115000 12.0110 0 22422 DL 6 PET HE1 HP 0.115000 1.0080 0 22423 DL 6 PET CD2 CAP -0.115000 12.0110 0 22424 DL 6 PET HD2 HP 0.115000 1.0080 0 22425 DL 6 PET CE2 CAP -0.115000 12.0110 0 22426 DL 6 PET HE2 HP 0.115000 1.0080 0 22427 DL 6 PET CG CAP 0.100000 12.0110 0 22428 DL 6 PET C1 CL 0.630000 12.0110 0 22429 DL 6 PET O11 OBL -0.520000 15.9990 0 22430 DL 6 PET O12 OSL -0.340000 15.9990 0 22431 DL 6 PET C3 CTL2 -0.050000 12.0110 0 22432 DL 6 PET H31 HAL2 0.090000 1.0080 0 22433 DL 6 PET H32 HAL2 0.090000 1.0080 0 22434 DL 6 PET CZ CAP 0.100000 12.0110 0 22435 DL 6 PET C2 CL 0.630000 12.0110 0 22436 DL 6 PET O21 OBL -0.520000 15.9990 0 22437 DL 6 PET O22 OSL -0.340000 15.9990 0 22438 DL 6 PET C4 CTL2 -0.050000 12.0110 0 22439 DL 6 PET H41 HAL2 0.090000 1.0080 0 22440 DL 6 PET H42 HAL2 0.090000 1.0080 0 22441 DL 7 PET CD1 CAP -0.115000 12.0110 0 22442 DL 7 PET HD1 HP 0.115000 1.0080 0 22443 DL 7 PET CE1 CAP -0.115000 12.0110 0 22444 DL 7 PET HE1 HP 0.115000 1.0080 0 22445 DL 7 PET CD2 CAP -0.115000 12.0110 0 22446 DL 7 PET HD2 HP 0.115000 1.0080 0 22447 DL 7 PET CE2 CAP -0.115000 12.0110 0 22448 DL 7 PET HE2 HP 0.115000 1.0080 0 22449 DL 7 PET CG CAP 0.100000 12.0110 0 22450 DL 7 PET C1 CL 0.630000 12.0110 0 22451 DL 7 PET O11 OBL -0.520000 15.9990 0 22452 DL 7 PET O12 OSL -0.340000 15.9990 0 22453 DL 7 PET C3 CTL2 -0.050000 12.0110 0 22454 DL 7 PET H31 HAL2 0.090000 1.0080 0 22455 DL 7 PET H32 HAL2 0.090000 1.0080 0 22456 DL 7 PET CZ CAP 0.100000 12.0110 0 22457 DL 7 PET C2 CL 0.630000 12.0110 0 22458 DL 7 PET O21 OBL -0.520000 15.9990 0 22459 DL 7 PET O22 OSL -0.340000 15.9990 0 22460 DL 7 PET C4 CTL2 -0.050000 12.0110 0 22461 DL 7 PET H41 HAL2 0.090000 1.0080 0 22462 DL 7 PET H42 HAL2 0.090000 1.0080 0 22463 DL 8 PET CD1 CAP -0.115000 12.0110 0 22464 DL 8 PET HD1 HP 0.115000 1.0080 0 22465 DL 8 PET CE1 CAP -0.115000 12.0110 0 22466 DL 8 PET HE1 HP 0.115000 1.0080 0 22467 DL 8 PET CD2 CAP -0.115000 12.0110 0 22468 DL 8 PET HD2 HP 0.115000 1.0080 0 22469 DL 8 PET CE2 CAP -0.115000 12.0110 0 22470 DL 8 PET HE2 HP 0.115000 1.0080 0 22471 DL 8 PET CG CAP 0.100000 12.0110 0 22472 DL 8 PET C1 CL 0.630000 12.0110 0 22473 DL 8 PET O11 OBL -0.520000 15.9990 0 22474 DL 8 PET O12 OSL -0.340000 15.9990 0 22475 DL 8 PET C3 CTL2 -0.050000 12.0110 0 22476 DL 8 PET H31 HAL2 0.090000 1.0080 0 22477 DL 8 PET H32 HAL2 0.090000 1.0080 0 22478 DL 8 PET CZ CAP 0.100000 12.0110 0 22479 DL 8 PET C2 CL 0.630000 12.0110 0 22480 DL 8 PET O21 OBL -0.520000 15.9990 0 22481 DL 8 PET O22 OSL -0.340000 15.9990 0 22482 DL 8 PET C4 CTL2 -0.050000 12.0110 0 22483 DL 8 PET H41 HAL2 0.090000 1.0080 0 22484 DL 8 PET H42 HAL2 0.090000 1.0080 0 22485 DL 9 PET C1 CD 0.750000 12.0110 0 22486 DL 9 PET O11 OB -0.550000 15.9990 0 22487 DL 9 PET O12 OH1 -0.610000 15.9990 0 22488 DL 9 PET CG CAP -0.030000 12.0110 0 22489 DL 9 PET H12 H 0.440000 1.0080 0 22490 DL 9 PET CD1 CAP -0.115000 12.0110 0 22491 DL 9 PET HD1 HP 0.115000 1.0080 0 22492 DL 9 PET CE1 CAP -0.115000 12.0110 0 22493 DL 9 PET HE1 HP 0.115000 1.0080 0 22494 DL 9 PET CD2 CAP -0.115000 12.0110 0 22495 DL 9 PET HD2 HP 0.115000 1.0080 0 22496 DL 9 PET CE2 CAP -0.115000 12.0110 0 22497 DL 9 PET HE2 HP 0.115000 1.0080 0 22498 DL 9 PET CZ CAP 0.100000 12.0110 0 22499 DL 9 PET C2 CL 0.630000 12.0110 0 22500 DL 9 PET O21 OBL -0.520000 15.9990 0 22501 DL 9 PET O22 OSL -0.340000 15.9990 0 22502 DL 9 PET C4 CTL2 -0.050000 12.0110 0 22503 DL 9 PET H41 HAL2 0.090000 1.0080 0 22504 DL 9 PET H42 HAL2 0.090000 1.0080 0 22505 DM 1 PET C2 CD 0.750000 12.0110 0 22506 DM 1 PET O21 OB -0.550000 15.9990 0 22507 DM 1 PET O22 OH1 -0.610000 15.9990 0 22508 DM 1 PET CZ CAP -0.030000 12.0110 0 22509 DM 1 PET H22 H 0.440000 1.0080 0 22510 DM 1 PET CD1 CAP -0.115000 12.0110 0 22511 DM 1 PET HD1 HP 0.115000 1.0080 0 22512 DM 1 PET CE1 CAP -0.115000 12.0110 0 22513 DM 1 PET HE1 HP 0.115000 1.0080 0 22514 DM 1 PET CD2 CAP -0.115000 12.0110 0 22515 DM 1 PET HD2 HP 0.115000 1.0080 0 22516 DM 1 PET CE2 CAP -0.115000 12.0110 0 22517 DM 1 PET HE2 HP 0.115000 1.0080 0 22518 DM 1 PET CG CAP 0.100000 12.0110 0 22519 DM 1 PET C1 CL 0.630000 12.0110 0 22520 DM 1 PET O11 OBL -0.520000 15.9990 0 22521 DM 1 PET O12 OSL -0.340000 15.9990 0 22522 DM 1 PET C3 CTL2 -0.050000 12.0110 0 22523 DM 1 PET H31 HAL2 0.090000 1.0080 0 22524 DM 1 PET H32 HAL2 0.090000 1.0080 0 22525 DM 2 PET CD1 CAP -0.115000 12.0110 0 22526 DM 2 PET HD1 HP 0.115000 1.0080 0 22527 DM 2 PET CE1 CAP -0.115000 12.0110 0 22528 DM 2 PET HE1 HP 0.115000 1.0080 0 22529 DM 2 PET CD2 CAP -0.115000 12.0110 0 22530 DM 2 PET HD2 HP 0.115000 1.0080 0 22531 DM 2 PET CE2 CAP -0.115000 12.0110 0 22532 DM 2 PET HE2 HP 0.115000 1.0080 0 22533 DM 2 PET CG CAP 0.100000 12.0110 0 22534 DM 2 PET C1 CL 0.630000 12.0110 0 22535 DM 2 PET O11 OBL -0.520000 15.9990 0 22536 DM 2 PET O12 OSL -0.340000 15.9990 0 22537 DM 2 PET C3 CTL2 -0.050000 12.0110 0 22538 DM 2 PET H31 HAL2 0.090000 1.0080 0 22539 DM 2 PET H32 HAL2 0.090000 1.0080 0 22540 DM 2 PET CZ CAP 0.100000 12.0110 0 22541 DM 2 PET C2 CL 0.630000 12.0110 0 22542 DM 2 PET O21 OBL -0.520000 15.9990 0 22543 DM 2 PET O22 OSL -0.340000 15.9990 0 22544 DM 2 PET C4 CTL2 -0.050000 12.0110 0 22545 DM 2 PET H41 HAL2 0.090000 1.0080 0 22546 DM 2 PET H42 HAL2 0.090000 1.0080 0 22547 DM 3 PET CD1 CAP -0.115000 12.0110 0 22548 DM 3 PET HD1 HP 0.115000 1.0080 0 22549 DM 3 PET CE1 CAP -0.115000 12.0110 0 22550 DM 3 PET HE1 HP 0.115000 1.0080 0 22551 DM 3 PET CD2 CAP -0.115000 12.0110 0 22552 DM 3 PET HD2 HP 0.115000 1.0080 0 22553 DM 3 PET CE2 CAP -0.115000 12.0110 0 22554 DM 3 PET HE2 HP 0.115000 1.0080 0 22555 DM 3 PET CG CAP 0.100000 12.0110 0 22556 DM 3 PET C1 CL 0.630000 12.0110 0 22557 DM 3 PET O11 OBL -0.520000 15.9990 0 22558 DM 3 PET O12 OSL -0.340000 15.9990 0 22559 DM 3 PET C3 CTL2 -0.050000 12.0110 0 22560 DM 3 PET H31 HAL2 0.090000 1.0080 0 22561 DM 3 PET H32 HAL2 0.090000 1.0080 0 22562 DM 3 PET CZ CAP 0.100000 12.0110 0 22563 DM 3 PET C2 CL 0.630000 12.0110 0 22564 DM 3 PET O21 OBL -0.520000 15.9990 0 22565 DM 3 PET O22 OSL -0.340000 15.9990 0 22566 DM 3 PET C4 CTL2 -0.050000 12.0110 0 22567 DM 3 PET H41 HAL2 0.090000 1.0080 0 22568 DM 3 PET H42 HAL2 0.090000 1.0080 0 22569 DM 4 PET CD1 CAP -0.115000 12.0110 0 22570 DM 4 PET HD1 HP 0.115000 1.0080 0 22571 DM 4 PET CE1 CAP -0.115000 12.0110 0 22572 DM 4 PET HE1 HP 0.115000 1.0080 0 22573 DM 4 PET CD2 CAP -0.115000 12.0110 0 22574 DM 4 PET HD2 HP 0.115000 1.0080 0 22575 DM 4 PET CE2 CAP -0.115000 12.0110 0 22576 DM 4 PET HE2 HP 0.115000 1.0080 0 22577 DM 4 PET CG CAP 0.100000 12.0110 0 22578 DM 4 PET C1 CL 0.630000 12.0110 0 22579 DM 4 PET O11 OBL -0.520000 15.9990 0 22580 DM 4 PET O12 OSL -0.340000 15.9990 0 22581 DM 4 PET C3 CTL2 -0.050000 12.0110 0 22582 DM 4 PET H31 HAL2 0.090000 1.0080 0 22583 DM 4 PET H32 HAL2 0.090000 1.0080 0 22584 DM 4 PET CZ CAP 0.100000 12.0110 0 22585 DM 4 PET C2 CL 0.630000 12.0110 0 22586 DM 4 PET O21 OBL -0.520000 15.9990 0 22587 DM 4 PET O22 OSL -0.340000 15.9990 0 22588 DM 4 PET C4 CTL2 -0.050000 12.0110 0 22589 DM 4 PET H41 HAL2 0.090000 1.0080 0 22590 DM 4 PET H42 HAL2 0.090000 1.0080 0 22591 DM 5 PET CD1 CAP -0.115000 12.0110 0 22592 DM 5 PET HD1 HP 0.115000 1.0080 0 22593 DM 5 PET CE1 CAP -0.115000 12.0110 0 22594 DM 5 PET HE1 HP 0.115000 1.0080 0 22595 DM 5 PET CD2 CAP -0.115000 12.0110 0 22596 DM 5 PET HD2 HP 0.115000 1.0080 0 22597 DM 5 PET CE2 CAP -0.115000 12.0110 0 22598 DM 5 PET HE2 HP 0.115000 1.0080 0 22599 DM 5 PET CG CAP 0.100000 12.0110 0 22600 DM 5 PET C1 CL 0.630000 12.0110 0 22601 DM 5 PET O11 OBL -0.520000 15.9990 0 22602 DM 5 PET O12 OSL -0.340000 15.9990 0 22603 DM 5 PET C3 CTL2 -0.050000 12.0110 0 22604 DM 5 PET H31 HAL2 0.090000 1.0080 0 22605 DM 5 PET H32 HAL2 0.090000 1.0080 0 22606 DM 5 PET CZ CAP 0.100000 12.0110 0 22607 DM 5 PET C2 CL 0.630000 12.0110 0 22608 DM 5 PET O21 OBL -0.520000 15.9990 0 22609 DM 5 PET O22 OSL -0.340000 15.9990 0 22610 DM 5 PET C4 CTL2 -0.050000 12.0110 0 22611 DM 5 PET H41 HAL2 0.090000 1.0080 0 22612 DM 5 PET H42 HAL2 0.090000 1.0080 0 22613 DM 6 PET CD1 CAP -0.115000 12.0110 0 22614 DM 6 PET HD1 HP 0.115000 1.0080 0 22615 DM 6 PET CE1 CAP -0.115000 12.0110 0 22616 DM 6 PET HE1 HP 0.115000 1.0080 0 22617 DM 6 PET CD2 CAP -0.115000 12.0110 0 22618 DM 6 PET HD2 HP 0.115000 1.0080 0 22619 DM 6 PET CE2 CAP -0.115000 12.0110 0 22620 DM 6 PET HE2 HP 0.115000 1.0080 0 22621 DM 6 PET CG CAP 0.100000 12.0110 0 22622 DM 6 PET C1 CL 0.630000 12.0110 0 22623 DM 6 PET O11 OBL -0.520000 15.9990 0 22624 DM 6 PET O12 OSL -0.340000 15.9990 0 22625 DM 6 PET C3 CTL2 -0.050000 12.0110 0 22626 DM 6 PET H31 HAL2 0.090000 1.0080 0 22627 DM 6 PET H32 HAL2 0.090000 1.0080 0 22628 DM 6 PET CZ CAP 0.100000 12.0110 0 22629 DM 6 PET C2 CL 0.630000 12.0110 0 22630 DM 6 PET O21 OBL -0.520000 15.9990 0 22631 DM 6 PET O22 OSL -0.340000 15.9990 0 22632 DM 6 PET C4 CTL2 -0.050000 12.0110 0 22633 DM 6 PET H41 HAL2 0.090000 1.0080 0 22634 DM 6 PET H42 HAL2 0.090000 1.0080 0 22635 DM 7 PET CD1 CAP -0.115000 12.0110 0 22636 DM 7 PET HD1 HP 0.115000 1.0080 0 22637 DM 7 PET CE1 CAP -0.115000 12.0110 0 22638 DM 7 PET HE1 HP 0.115000 1.0080 0 22639 DM 7 PET CD2 CAP -0.115000 12.0110 0 22640 DM 7 PET HD2 HP 0.115000 1.0080 0 22641 DM 7 PET CE2 CAP -0.115000 12.0110 0 22642 DM 7 PET HE2 HP 0.115000 1.0080 0 22643 DM 7 PET CG CAP 0.100000 12.0110 0 22644 DM 7 PET C1 CL 0.630000 12.0110 0 22645 DM 7 PET O11 OBL -0.520000 15.9990 0 22646 DM 7 PET O12 OSL -0.340000 15.9990 0 22647 DM 7 PET C3 CTL2 -0.050000 12.0110 0 22648 DM 7 PET H31 HAL2 0.090000 1.0080 0 22649 DM 7 PET H32 HAL2 0.090000 1.0080 0 22650 DM 7 PET CZ CAP 0.100000 12.0110 0 22651 DM 7 PET C2 CL 0.630000 12.0110 0 22652 DM 7 PET O21 OBL -0.520000 15.9990 0 22653 DM 7 PET O22 OSL -0.340000 15.9990 0 22654 DM 7 PET C4 CTL2 -0.050000 12.0110 0 22655 DM 7 PET H41 HAL2 0.090000 1.0080 0 22656 DM 7 PET H42 HAL2 0.090000 1.0080 0 22657 DM 8 PET CD1 CAP -0.115000 12.0110 0 22658 DM 8 PET HD1 HP 0.115000 1.0080 0 22659 DM 8 PET CE1 CAP -0.115000 12.0110 0 22660 DM 8 PET HE1 HP 0.115000 1.0080 0 22661 DM 8 PET CD2 CAP -0.115000 12.0110 0 22662 DM 8 PET HD2 HP 0.115000 1.0080 0 22663 DM 8 PET CE2 CAP -0.115000 12.0110 0 22664 DM 8 PET HE2 HP 0.115000 1.0080 0 22665 DM 8 PET CG CAP 0.100000 12.0110 0 22666 DM 8 PET C1 CL 0.630000 12.0110 0 22667 DM 8 PET O11 OBL -0.520000 15.9990 0 22668 DM 8 PET O12 OSL -0.340000 15.9990 0 22669 DM 8 PET C3 CTL2 -0.050000 12.0110 0 22670 DM 8 PET H31 HAL2 0.090000 1.0080 0 22671 DM 8 PET H32 HAL2 0.090000 1.0080 0 22672 DM 8 PET CZ CAP 0.100000 12.0110 0 22673 DM 8 PET C2 CL 0.630000 12.0110 0 22674 DM 8 PET O21 OBL -0.520000 15.9990 0 22675 DM 8 PET O22 OSL -0.340000 15.9990 0 22676 DM 8 PET C4 CTL2 -0.050000 12.0110 0 22677 DM 8 PET H41 HAL2 0.090000 1.0080 0 22678 DM 8 PET H42 HAL2 0.090000 1.0080 0 22679 DM 9 PET C1 CD 0.750000 12.0110 0 22680 DM 9 PET O11 OB -0.550000 15.9990 0 22681 DM 9 PET O12 OH1 -0.610000 15.9990 0 22682 DM 9 PET CG CAP -0.030000 12.0110 0 22683 DM 9 PET H12 H 0.440000 1.0080 0 22684 DM 9 PET CD1 CAP -0.115000 12.0110 0 22685 DM 9 PET HD1 HP 0.115000 1.0080 0 22686 DM 9 PET CE1 CAP -0.115000 12.0110 0 22687 DM 9 PET HE1 HP 0.115000 1.0080 0 22688 DM 9 PET CD2 CAP -0.115000 12.0110 0 22689 DM 9 PET HD2 HP 0.115000 1.0080 0 22690 DM 9 PET CE2 CAP -0.115000 12.0110 0 22691 DM 9 PET HE2 HP 0.115000 1.0080 0 22692 DM 9 PET CZ CAP 0.100000 12.0110 0 22693 DM 9 PET C2 CL 0.630000 12.0110 0 22694 DM 9 PET O21 OBL -0.520000 15.9990 0 22695 DM 9 PET O22 OSL -0.340000 15.9990 0 22696 DM 9 PET C4 CTL2 -0.050000 12.0110 0 22697 DM 9 PET H41 HAL2 0.090000 1.0080 0 22698 DM 9 PET H42 HAL2 0.090000 1.0080 0 22699 DN 1 PET C2 CD 0.750000 12.0110 0 22700 DN 1 PET O21 OB -0.550000 15.9990 0 22701 DN 1 PET O22 OH1 -0.610000 15.9990 0 22702 DN 1 PET CZ CAP -0.030000 12.0110 0 22703 DN 1 PET H22 H 0.440000 1.0080 0 22704 DN 1 PET CD1 CAP -0.115000 12.0110 0 22705 DN 1 PET HD1 HP 0.115000 1.0080 0 22706 DN 1 PET CE1 CAP -0.115000 12.0110 0 22707 DN 1 PET HE1 HP 0.115000 1.0080 0 22708 DN 1 PET CD2 CAP -0.115000 12.0110 0 22709 DN 1 PET HD2 HP 0.115000 1.0080 0 22710 DN 1 PET CE2 CAP -0.115000 12.0110 0 22711 DN 1 PET HE2 HP 0.115000 1.0080 0 22712 DN 1 PET CG CAP 0.100000 12.0110 0 22713 DN 1 PET C1 CL 0.630000 12.0110 0 22714 DN 1 PET O11 OBL -0.520000 15.9990 0 22715 DN 1 PET O12 OSL -0.340000 15.9990 0 22716 DN 1 PET C3 CTL2 -0.050000 12.0110 0 22717 DN 1 PET H31 HAL2 0.090000 1.0080 0 22718 DN 1 PET H32 HAL2 0.090000 1.0080 0 22719 DN 2 PET CD1 CAP -0.115000 12.0110 0 22720 DN 2 PET HD1 HP 0.115000 1.0080 0 22721 DN 2 PET CE1 CAP -0.115000 12.0110 0 22722 DN 2 PET HE1 HP 0.115000 1.0080 0 22723 DN 2 PET CD2 CAP -0.115000 12.0110 0 22724 DN 2 PET HD2 HP 0.115000 1.0080 0 22725 DN 2 PET CE2 CAP -0.115000 12.0110 0 22726 DN 2 PET HE2 HP 0.115000 1.0080 0 22727 DN 2 PET CG CAP 0.100000 12.0110 0 22728 DN 2 PET C1 CL 0.630000 12.0110 0 22729 DN 2 PET O11 OBL -0.520000 15.9990 0 22730 DN 2 PET O12 OSL -0.340000 15.9990 0 22731 DN 2 PET C3 CTL2 -0.050000 12.0110 0 22732 DN 2 PET H31 HAL2 0.090000 1.0080 0 22733 DN 2 PET H32 HAL2 0.090000 1.0080 0 22734 DN 2 PET CZ CAP 0.100000 12.0110 0 22735 DN 2 PET C2 CL 0.630000 12.0110 0 22736 DN 2 PET O21 OBL -0.520000 15.9990 0 22737 DN 2 PET O22 OSL -0.340000 15.9990 0 22738 DN 2 PET C4 CTL2 -0.050000 12.0110 0 22739 DN 2 PET H41 HAL2 0.090000 1.0080 0 22740 DN 2 PET H42 HAL2 0.090000 1.0080 0 22741 DN 3 PET CD1 CAP -0.115000 12.0110 0 22742 DN 3 PET HD1 HP 0.115000 1.0080 0 22743 DN 3 PET CE1 CAP -0.115000 12.0110 0 22744 DN 3 PET HE1 HP 0.115000 1.0080 0 22745 DN 3 PET CD2 CAP -0.115000 12.0110 0 22746 DN 3 PET HD2 HP 0.115000 1.0080 0 22747 DN 3 PET CE2 CAP -0.115000 12.0110 0 22748 DN 3 PET HE2 HP 0.115000 1.0080 0 22749 DN 3 PET CG CAP 0.100000 12.0110 0 22750 DN 3 PET C1 CL 0.630000 12.0110 0 22751 DN 3 PET O11 OBL -0.520000 15.9990 0 22752 DN 3 PET O12 OSL -0.340000 15.9990 0 22753 DN 3 PET C3 CTL2 -0.050000 12.0110 0 22754 DN 3 PET H31 HAL2 0.090000 1.0080 0 22755 DN 3 PET H32 HAL2 0.090000 1.0080 0 22756 DN 3 PET CZ CAP 0.100000 12.0110 0 22757 DN 3 PET C2 CL 0.630000 12.0110 0 22758 DN 3 PET O21 OBL -0.520000 15.9990 0 22759 DN 3 PET O22 OSL -0.340000 15.9990 0 22760 DN 3 PET C4 CTL2 -0.050000 12.0110 0 22761 DN 3 PET H41 HAL2 0.090000 1.0080 0 22762 DN 3 PET H42 HAL2 0.090000 1.0080 0 22763 DN 4 PET CD1 CAP -0.115000 12.0110 0 22764 DN 4 PET HD1 HP 0.115000 1.0080 0 22765 DN 4 PET CE1 CAP -0.115000 12.0110 0 22766 DN 4 PET HE1 HP 0.115000 1.0080 0 22767 DN 4 PET CD2 CAP -0.115000 12.0110 0 22768 DN 4 PET HD2 HP 0.115000 1.0080 0 22769 DN 4 PET CE2 CAP -0.115000 12.0110 0 22770 DN 4 PET HE2 HP 0.115000 1.0080 0 22771 DN 4 PET CG CAP 0.100000 12.0110 0 22772 DN 4 PET C1 CL 0.630000 12.0110 0 22773 DN 4 PET O11 OBL -0.520000 15.9990 0 22774 DN 4 PET O12 OSL -0.340000 15.9990 0 22775 DN 4 PET C3 CTL2 -0.050000 12.0110 0 22776 DN 4 PET H31 HAL2 0.090000 1.0080 0 22777 DN 4 PET H32 HAL2 0.090000 1.0080 0 22778 DN 4 PET CZ CAP 0.100000 12.0110 0 22779 DN 4 PET C2 CL 0.630000 12.0110 0 22780 DN 4 PET O21 OBL -0.520000 15.9990 0 22781 DN 4 PET O22 OSL -0.340000 15.9990 0 22782 DN 4 PET C4 CTL2 -0.050000 12.0110 0 22783 DN 4 PET H41 HAL2 0.090000 1.0080 0 22784 DN 4 PET H42 HAL2 0.090000 1.0080 0 22785 DN 5 PET CD1 CAP -0.115000 12.0110 0 22786 DN 5 PET HD1 HP 0.115000 1.0080 0 22787 DN 5 PET CE1 CAP -0.115000 12.0110 0 22788 DN 5 PET HE1 HP 0.115000 1.0080 0 22789 DN 5 PET CD2 CAP -0.115000 12.0110 0 22790 DN 5 PET HD2 HP 0.115000 1.0080 0 22791 DN 5 PET CE2 CAP -0.115000 12.0110 0 22792 DN 5 PET HE2 HP 0.115000 1.0080 0 22793 DN 5 PET CG CAP 0.100000 12.0110 0 22794 DN 5 PET C1 CL 0.630000 12.0110 0 22795 DN 5 PET O11 OBL -0.520000 15.9990 0 22796 DN 5 PET O12 OSL -0.340000 15.9990 0 22797 DN 5 PET C3 CTL2 -0.050000 12.0110 0 22798 DN 5 PET H31 HAL2 0.090000 1.0080 0 22799 DN 5 PET H32 HAL2 0.090000 1.0080 0 22800 DN 5 PET CZ CAP 0.100000 12.0110 0 22801 DN 5 PET C2 CL 0.630000 12.0110 0 22802 DN 5 PET O21 OBL -0.520000 15.9990 0 22803 DN 5 PET O22 OSL -0.340000 15.9990 0 22804 DN 5 PET C4 CTL2 -0.050000 12.0110 0 22805 DN 5 PET H41 HAL2 0.090000 1.0080 0 22806 DN 5 PET H42 HAL2 0.090000 1.0080 0 22807 DN 6 PET CD1 CAP -0.115000 12.0110 0 22808 DN 6 PET HD1 HP 0.115000 1.0080 0 22809 DN 6 PET CE1 CAP -0.115000 12.0110 0 22810 DN 6 PET HE1 HP 0.115000 1.0080 0 22811 DN 6 PET CD2 CAP -0.115000 12.0110 0 22812 DN 6 PET HD2 HP 0.115000 1.0080 0 22813 DN 6 PET CE2 CAP -0.115000 12.0110 0 22814 DN 6 PET HE2 HP 0.115000 1.0080 0 22815 DN 6 PET CG CAP 0.100000 12.0110 0 22816 DN 6 PET C1 CL 0.630000 12.0110 0 22817 DN 6 PET O11 OBL -0.520000 15.9990 0 22818 DN 6 PET O12 OSL -0.340000 15.9990 0 22819 DN 6 PET C3 CTL2 -0.050000 12.0110 0 22820 DN 6 PET H31 HAL2 0.090000 1.0080 0 22821 DN 6 PET H32 HAL2 0.090000 1.0080 0 22822 DN 6 PET CZ CAP 0.100000 12.0110 0 22823 DN 6 PET C2 CL 0.630000 12.0110 0 22824 DN 6 PET O21 OBL -0.520000 15.9990 0 22825 DN 6 PET O22 OSL -0.340000 15.9990 0 22826 DN 6 PET C4 CTL2 -0.050000 12.0110 0 22827 DN 6 PET H41 HAL2 0.090000 1.0080 0 22828 DN 6 PET H42 HAL2 0.090000 1.0080 0 22829 DN 7 PET CD1 CAP -0.115000 12.0110 0 22830 DN 7 PET HD1 HP 0.115000 1.0080 0 22831 DN 7 PET CE1 CAP -0.115000 12.0110 0 22832 DN 7 PET HE1 HP 0.115000 1.0080 0 22833 DN 7 PET CD2 CAP -0.115000 12.0110 0 22834 DN 7 PET HD2 HP 0.115000 1.0080 0 22835 DN 7 PET CE2 CAP -0.115000 12.0110 0 22836 DN 7 PET HE2 HP 0.115000 1.0080 0 22837 DN 7 PET CG CAP 0.100000 12.0110 0 22838 DN 7 PET C1 CL 0.630000 12.0110 0 22839 DN 7 PET O11 OBL -0.520000 15.9990 0 22840 DN 7 PET O12 OSL -0.340000 15.9990 0 22841 DN 7 PET C3 CTL2 -0.050000 12.0110 0 22842 DN 7 PET H31 HAL2 0.090000 1.0080 0 22843 DN 7 PET H32 HAL2 0.090000 1.0080 0 22844 DN 7 PET CZ CAP 0.100000 12.0110 0 22845 DN 7 PET C2 CL 0.630000 12.0110 0 22846 DN 7 PET O21 OBL -0.520000 15.9990 0 22847 DN 7 PET O22 OSL -0.340000 15.9990 0 22848 DN 7 PET C4 CTL2 -0.050000 12.0110 0 22849 DN 7 PET H41 HAL2 0.090000 1.0080 0 22850 DN 7 PET H42 HAL2 0.090000 1.0080 0 22851 DN 8 PET CD1 CAP -0.115000 12.0110 0 22852 DN 8 PET HD1 HP 0.115000 1.0080 0 22853 DN 8 PET CE1 CAP -0.115000 12.0110 0 22854 DN 8 PET HE1 HP 0.115000 1.0080 0 22855 DN 8 PET CD2 CAP -0.115000 12.0110 0 22856 DN 8 PET HD2 HP 0.115000 1.0080 0 22857 DN 8 PET CE2 CAP -0.115000 12.0110 0 22858 DN 8 PET HE2 HP 0.115000 1.0080 0 22859 DN 8 PET CG CAP 0.100000 12.0110 0 22860 DN 8 PET C1 CL 0.630000 12.0110 0 22861 DN 8 PET O11 OBL -0.520000 15.9990 0 22862 DN 8 PET O12 OSL -0.340000 15.9990 0 22863 DN 8 PET C3 CTL2 -0.050000 12.0110 0 22864 DN 8 PET H31 HAL2 0.090000 1.0080 0 22865 DN 8 PET H32 HAL2 0.090000 1.0080 0 22866 DN 8 PET CZ CAP 0.100000 12.0110 0 22867 DN 8 PET C2 CL 0.630000 12.0110 0 22868 DN 8 PET O21 OBL -0.520000 15.9990 0 22869 DN 8 PET O22 OSL -0.340000 15.9990 0 22870 DN 8 PET C4 CTL2 -0.050000 12.0110 0 22871 DN 8 PET H41 HAL2 0.090000 1.0080 0 22872 DN 8 PET H42 HAL2 0.090000 1.0080 0 22873 DN 9 PET C1 CD 0.750000 12.0110 0 22874 DN 9 PET O11 OB -0.550000 15.9990 0 22875 DN 9 PET O12 OH1 -0.610000 15.9990 0 22876 DN 9 PET CG CAP -0.030000 12.0110 0 22877 DN 9 PET H12 H 0.440000 1.0080 0 22878 DN 9 PET CD1 CAP -0.115000 12.0110 0 22879 DN 9 PET HD1 HP 0.115000 1.0080 0 22880 DN 9 PET CE1 CAP -0.115000 12.0110 0 22881 DN 9 PET HE1 HP 0.115000 1.0080 0 22882 DN 9 PET CD2 CAP -0.115000 12.0110 0 22883 DN 9 PET HD2 HP 0.115000 1.0080 0 22884 DN 9 PET CE2 CAP -0.115000 12.0110 0 22885 DN 9 PET HE2 HP 0.115000 1.0080 0 22886 DN 9 PET CZ CAP 0.100000 12.0110 0 22887 DN 9 PET C2 CL 0.630000 12.0110 0 22888 DN 9 PET O21 OBL -0.520000 15.9990 0 22889 DN 9 PET O22 OSL -0.340000 15.9990 0 22890 DN 9 PET C4 CTL2 -0.050000 12.0110 0 22891 DN 9 PET H41 HAL2 0.090000 1.0080 0 22892 DN 9 PET H42 HAL2 0.090000 1.0080 0 22893 DO 1 PET C2 CD 0.750000 12.0110 0 22894 DO 1 PET O21 OB -0.550000 15.9990 0 22895 DO 1 PET O22 OH1 -0.610000 15.9990 0 22896 DO 1 PET CZ CAP -0.030000 12.0110 0 22897 DO 1 PET H22 H 0.440000 1.0080 0 22898 DO 1 PET CD1 CAP -0.115000 12.0110 0 22899 DO 1 PET HD1 HP 0.115000 1.0080 0 22900 DO 1 PET CE1 CAP -0.115000 12.0110 0 22901 DO 1 PET HE1 HP 0.115000 1.0080 0 22902 DO 1 PET CD2 CAP -0.115000 12.0110 0 22903 DO 1 PET HD2 HP 0.115000 1.0080 0 22904 DO 1 PET CE2 CAP -0.115000 12.0110 0 22905 DO 1 PET HE2 HP 0.115000 1.0080 0 22906 DO 1 PET CG CAP 0.100000 12.0110 0 22907 DO 1 PET C1 CL 0.630000 12.0110 0 22908 DO 1 PET O11 OBL -0.520000 15.9990 0 22909 DO 1 PET O12 OSL -0.340000 15.9990 0 22910 DO 1 PET C3 CTL2 -0.050000 12.0110 0 22911 DO 1 PET H31 HAL2 0.090000 1.0080 0 22912 DO 1 PET H32 HAL2 0.090000 1.0080 0 22913 DO 2 PET CD1 CAP -0.115000 12.0110 0 22914 DO 2 PET HD1 HP 0.115000 1.0080 0 22915 DO 2 PET CE1 CAP -0.115000 12.0110 0 22916 DO 2 PET HE1 HP 0.115000 1.0080 0 22917 DO 2 PET CD2 CAP -0.115000 12.0110 0 22918 DO 2 PET HD2 HP 0.115000 1.0080 0 22919 DO 2 PET CE2 CAP -0.115000 12.0110 0 22920 DO 2 PET HE2 HP 0.115000 1.0080 0 22921 DO 2 PET CG CAP 0.100000 12.0110 0 22922 DO 2 PET C1 CL 0.630000 12.0110 0 22923 DO 2 PET O11 OBL -0.520000 15.9990 0 22924 DO 2 PET O12 OSL -0.340000 15.9990 0 22925 DO 2 PET C3 CTL2 -0.050000 12.0110 0 22926 DO 2 PET H31 HAL2 0.090000 1.0080 0 22927 DO 2 PET H32 HAL2 0.090000 1.0080 0 22928 DO 2 PET CZ CAP 0.100000 12.0110 0 22929 DO 2 PET C2 CL 0.630000 12.0110 0 22930 DO 2 PET O21 OBL -0.520000 15.9990 0 22931 DO 2 PET O22 OSL -0.340000 15.9990 0 22932 DO 2 PET C4 CTL2 -0.050000 12.0110 0 22933 DO 2 PET H41 HAL2 0.090000 1.0080 0 22934 DO 2 PET H42 HAL2 0.090000 1.0080 0 22935 DO 3 PET CD1 CAP -0.115000 12.0110 0 22936 DO 3 PET HD1 HP 0.115000 1.0080 0 22937 DO 3 PET CE1 CAP -0.115000 12.0110 0 22938 DO 3 PET HE1 HP 0.115000 1.0080 0 22939 DO 3 PET CD2 CAP -0.115000 12.0110 0 22940 DO 3 PET HD2 HP 0.115000 1.0080 0 22941 DO 3 PET CE2 CAP -0.115000 12.0110 0 22942 DO 3 PET HE2 HP 0.115000 1.0080 0 22943 DO 3 PET CG CAP 0.100000 12.0110 0 22944 DO 3 PET C1 CL 0.630000 12.0110 0 22945 DO 3 PET O11 OBL -0.520000 15.9990 0 22946 DO 3 PET O12 OSL -0.340000 15.9990 0 22947 DO 3 PET C3 CTL2 -0.050000 12.0110 0 22948 DO 3 PET H31 HAL2 0.090000 1.0080 0 22949 DO 3 PET H32 HAL2 0.090000 1.0080 0 22950 DO 3 PET CZ CAP 0.100000 12.0110 0 22951 DO 3 PET C2 CL 0.630000 12.0110 0 22952 DO 3 PET O21 OBL -0.520000 15.9990 0 22953 DO 3 PET O22 OSL -0.340000 15.9990 0 22954 DO 3 PET C4 CTL2 -0.050000 12.0110 0 22955 DO 3 PET H41 HAL2 0.090000 1.0080 0 22956 DO 3 PET H42 HAL2 0.090000 1.0080 0 22957 DO 4 PET CD1 CAP -0.115000 12.0110 0 22958 DO 4 PET HD1 HP 0.115000 1.0080 0 22959 DO 4 PET CE1 CAP -0.115000 12.0110 0 22960 DO 4 PET HE1 HP 0.115000 1.0080 0 22961 DO 4 PET CD2 CAP -0.115000 12.0110 0 22962 DO 4 PET HD2 HP 0.115000 1.0080 0 22963 DO 4 PET CE2 CAP -0.115000 12.0110 0 22964 DO 4 PET HE2 HP 0.115000 1.0080 0 22965 DO 4 PET CG CAP 0.100000 12.0110 0 22966 DO 4 PET C1 CL 0.630000 12.0110 0 22967 DO 4 PET O11 OBL -0.520000 15.9990 0 22968 DO 4 PET O12 OSL -0.340000 15.9990 0 22969 DO 4 PET C3 CTL2 -0.050000 12.0110 0 22970 DO 4 PET H31 HAL2 0.090000 1.0080 0 22971 DO 4 PET H32 HAL2 0.090000 1.0080 0 22972 DO 4 PET CZ CAP 0.100000 12.0110 0 22973 DO 4 PET C2 CL 0.630000 12.0110 0 22974 DO 4 PET O21 OBL -0.520000 15.9990 0 22975 DO 4 PET O22 OSL -0.340000 15.9990 0 22976 DO 4 PET C4 CTL2 -0.050000 12.0110 0 22977 DO 4 PET H41 HAL2 0.090000 1.0080 0 22978 DO 4 PET H42 HAL2 0.090000 1.0080 0 22979 DO 5 PET CD1 CAP -0.115000 12.0110 0 22980 DO 5 PET HD1 HP 0.115000 1.0080 0 22981 DO 5 PET CE1 CAP -0.115000 12.0110 0 22982 DO 5 PET HE1 HP 0.115000 1.0080 0 22983 DO 5 PET CD2 CAP -0.115000 12.0110 0 22984 DO 5 PET HD2 HP 0.115000 1.0080 0 22985 DO 5 PET CE2 CAP -0.115000 12.0110 0 22986 DO 5 PET HE2 HP 0.115000 1.0080 0 22987 DO 5 PET CG CAP 0.100000 12.0110 0 22988 DO 5 PET C1 CL 0.630000 12.0110 0 22989 DO 5 PET O11 OBL -0.520000 15.9990 0 22990 DO 5 PET O12 OSL -0.340000 15.9990 0 22991 DO 5 PET C3 CTL2 -0.050000 12.0110 0 22992 DO 5 PET H31 HAL2 0.090000 1.0080 0 22993 DO 5 PET H32 HAL2 0.090000 1.0080 0 22994 DO 5 PET CZ CAP 0.100000 12.0110 0 22995 DO 5 PET C2 CL 0.630000 12.0110 0 22996 DO 5 PET O21 OBL -0.520000 15.9990 0 22997 DO 5 PET O22 OSL -0.340000 15.9990 0 22998 DO 5 PET C4 CTL2 -0.050000 12.0110 0 22999 DO 5 PET H41 HAL2 0.090000 1.0080 0 23000 DO 5 PET H42 HAL2 0.090000 1.0080 0 23001 DO 6 PET CD1 CAP -0.115000 12.0110 0 23002 DO 6 PET HD1 HP 0.115000 1.0080 0 23003 DO 6 PET CE1 CAP -0.115000 12.0110 0 23004 DO 6 PET HE1 HP 0.115000 1.0080 0 23005 DO 6 PET CD2 CAP -0.115000 12.0110 0 23006 DO 6 PET HD2 HP 0.115000 1.0080 0 23007 DO 6 PET CE2 CAP -0.115000 12.0110 0 23008 DO 6 PET HE2 HP 0.115000 1.0080 0 23009 DO 6 PET CG CAP 0.100000 12.0110 0 23010 DO 6 PET C1 CL 0.630000 12.0110 0 23011 DO 6 PET O11 OBL -0.520000 15.9990 0 23012 DO 6 PET O12 OSL -0.340000 15.9990 0 23013 DO 6 PET C3 CTL2 -0.050000 12.0110 0 23014 DO 6 PET H31 HAL2 0.090000 1.0080 0 23015 DO 6 PET H32 HAL2 0.090000 1.0080 0 23016 DO 6 PET CZ CAP 0.100000 12.0110 0 23017 DO 6 PET C2 CL 0.630000 12.0110 0 23018 DO 6 PET O21 OBL -0.520000 15.9990 0 23019 DO 6 PET O22 OSL -0.340000 15.9990 0 23020 DO 6 PET C4 CTL2 -0.050000 12.0110 0 23021 DO 6 PET H41 HAL2 0.090000 1.0080 0 23022 DO 6 PET H42 HAL2 0.090000 1.0080 0 23023 DO 7 PET CD1 CAP -0.115000 12.0110 0 23024 DO 7 PET HD1 HP 0.115000 1.0080 0 23025 DO 7 PET CE1 CAP -0.115000 12.0110 0 23026 DO 7 PET HE1 HP 0.115000 1.0080 0 23027 DO 7 PET CD2 CAP -0.115000 12.0110 0 23028 DO 7 PET HD2 HP 0.115000 1.0080 0 23029 DO 7 PET CE2 CAP -0.115000 12.0110 0 23030 DO 7 PET HE2 HP 0.115000 1.0080 0 23031 DO 7 PET CG CAP 0.100000 12.0110 0 23032 DO 7 PET C1 CL 0.630000 12.0110 0 23033 DO 7 PET O11 OBL -0.520000 15.9990 0 23034 DO 7 PET O12 OSL -0.340000 15.9990 0 23035 DO 7 PET C3 CTL2 -0.050000 12.0110 0 23036 DO 7 PET H31 HAL2 0.090000 1.0080 0 23037 DO 7 PET H32 HAL2 0.090000 1.0080 0 23038 DO 7 PET CZ CAP 0.100000 12.0110 0 23039 DO 7 PET C2 CL 0.630000 12.0110 0 23040 DO 7 PET O21 OBL -0.520000 15.9990 0 23041 DO 7 PET O22 OSL -0.340000 15.9990 0 23042 DO 7 PET C4 CTL2 -0.050000 12.0110 0 23043 DO 7 PET H41 HAL2 0.090000 1.0080 0 23044 DO 7 PET H42 HAL2 0.090000 1.0080 0 23045 DO 8 PET CD1 CAP -0.115000 12.0110 0 23046 DO 8 PET HD1 HP 0.115000 1.0080 0 23047 DO 8 PET CE1 CAP -0.115000 12.0110 0 23048 DO 8 PET HE1 HP 0.115000 1.0080 0 23049 DO 8 PET CD2 CAP -0.115000 12.0110 0 23050 DO 8 PET HD2 HP 0.115000 1.0080 0 23051 DO 8 PET CE2 CAP -0.115000 12.0110 0 23052 DO 8 PET HE2 HP 0.115000 1.0080 0 23053 DO 8 PET CG CAP 0.100000 12.0110 0 23054 DO 8 PET C1 CL 0.630000 12.0110 0 23055 DO 8 PET O11 OBL -0.520000 15.9990 0 23056 DO 8 PET O12 OSL -0.340000 15.9990 0 23057 DO 8 PET C3 CTL2 -0.050000 12.0110 0 23058 DO 8 PET H31 HAL2 0.090000 1.0080 0 23059 DO 8 PET H32 HAL2 0.090000 1.0080 0 23060 DO 8 PET CZ CAP 0.100000 12.0110 0 23061 DO 8 PET C2 CL 0.630000 12.0110 0 23062 DO 8 PET O21 OBL -0.520000 15.9990 0 23063 DO 8 PET O22 OSL -0.340000 15.9990 0 23064 DO 8 PET C4 CTL2 -0.050000 12.0110 0 23065 DO 8 PET H41 HAL2 0.090000 1.0080 0 23066 DO 8 PET H42 HAL2 0.090000 1.0080 0 23067 DO 9 PET C1 CD 0.750000 12.0110 0 23068 DO 9 PET O11 OB -0.550000 15.9990 0 23069 DO 9 PET O12 OH1 -0.610000 15.9990 0 23070 DO 9 PET CG CAP -0.030000 12.0110 0 23071 DO 9 PET H12 H 0.440000 1.0080 0 23072 DO 9 PET CD1 CAP -0.115000 12.0110 0 23073 DO 9 PET HD1 HP 0.115000 1.0080 0 23074 DO 9 PET CE1 CAP -0.115000 12.0110 0 23075 DO 9 PET HE1 HP 0.115000 1.0080 0 23076 DO 9 PET CD2 CAP -0.115000 12.0110 0 23077 DO 9 PET HD2 HP 0.115000 1.0080 0 23078 DO 9 PET CE2 CAP -0.115000 12.0110 0 23079 DO 9 PET HE2 HP 0.115000 1.0080 0 23080 DO 9 PET CZ CAP 0.100000 12.0110 0 23081 DO 9 PET C2 CL 0.630000 12.0110 0 23082 DO 9 PET O21 OBL -0.520000 15.9990 0 23083 DO 9 PET O22 OSL -0.340000 15.9990 0 23084 DO 9 PET C4 CTL2 -0.050000 12.0110 0 23085 DO 9 PET H41 HAL2 0.090000 1.0080 0 23086 DO 9 PET H42 HAL2 0.090000 1.0080 0 23087 DP 1 PET C2 CD 0.750000 12.0110 0 23088 DP 1 PET O21 OB -0.550000 15.9990 0 23089 DP 1 PET O22 OH1 -0.610000 15.9990 0 23090 DP 1 PET CZ CAP -0.030000 12.0110 0 23091 DP 1 PET H22 H 0.440000 1.0080 0 23092 DP 1 PET CD1 CAP -0.115000 12.0110 0 23093 DP 1 PET HD1 HP 0.115000 1.0080 0 23094 DP 1 PET CE1 CAP -0.115000 12.0110 0 23095 DP 1 PET HE1 HP 0.115000 1.0080 0 23096 DP 1 PET CD2 CAP -0.115000 12.0110 0 23097 DP 1 PET HD2 HP 0.115000 1.0080 0 23098 DP 1 PET CE2 CAP -0.115000 12.0110 0 23099 DP 1 PET HE2 HP 0.115000 1.0080 0 23100 DP 1 PET CG CAP 0.100000 12.0110 0 23101 DP 1 PET C1 CL 0.630000 12.0110 0 23102 DP 1 PET O11 OBL -0.520000 15.9990 0 23103 DP 1 PET O12 OSL -0.340000 15.9990 0 23104 DP 1 PET C3 CTL2 -0.050000 12.0110 0 23105 DP 1 PET H31 HAL2 0.090000 1.0080 0 23106 DP 1 PET H32 HAL2 0.090000 1.0080 0 23107 DP 2 PET CD1 CAP -0.115000 12.0110 0 23108 DP 2 PET HD1 HP 0.115000 1.0080 0 23109 DP 2 PET CE1 CAP -0.115000 12.0110 0 23110 DP 2 PET HE1 HP 0.115000 1.0080 0 23111 DP 2 PET CD2 CAP -0.115000 12.0110 0 23112 DP 2 PET HD2 HP 0.115000 1.0080 0 23113 DP 2 PET CE2 CAP -0.115000 12.0110 0 23114 DP 2 PET HE2 HP 0.115000 1.0080 0 23115 DP 2 PET CG CAP 0.100000 12.0110 0 23116 DP 2 PET C1 CL 0.630000 12.0110 0 23117 DP 2 PET O11 OBL -0.520000 15.9990 0 23118 DP 2 PET O12 OSL -0.340000 15.9990 0 23119 DP 2 PET C3 CTL2 -0.050000 12.0110 0 23120 DP 2 PET H31 HAL2 0.090000 1.0080 0 23121 DP 2 PET H32 HAL2 0.090000 1.0080 0 23122 DP 2 PET CZ CAP 0.100000 12.0110 0 23123 DP 2 PET C2 CL 0.630000 12.0110 0 23124 DP 2 PET O21 OBL -0.520000 15.9990 0 23125 DP 2 PET O22 OSL -0.340000 15.9990 0 23126 DP 2 PET C4 CTL2 -0.050000 12.0110 0 23127 DP 2 PET H41 HAL2 0.090000 1.0080 0 23128 DP 2 PET H42 HAL2 0.090000 1.0080 0 23129 DP 3 PET CD1 CAP -0.115000 12.0110 0 23130 DP 3 PET HD1 HP 0.115000 1.0080 0 23131 DP 3 PET CE1 CAP -0.115000 12.0110 0 23132 DP 3 PET HE1 HP 0.115000 1.0080 0 23133 DP 3 PET CD2 CAP -0.115000 12.0110 0 23134 DP 3 PET HD2 HP 0.115000 1.0080 0 23135 DP 3 PET CE2 CAP -0.115000 12.0110 0 23136 DP 3 PET HE2 HP 0.115000 1.0080 0 23137 DP 3 PET CG CAP 0.100000 12.0110 0 23138 DP 3 PET C1 CL 0.630000 12.0110 0 23139 DP 3 PET O11 OBL -0.520000 15.9990 0 23140 DP 3 PET O12 OSL -0.340000 15.9990 0 23141 DP 3 PET C3 CTL2 -0.050000 12.0110 0 23142 DP 3 PET H31 HAL2 0.090000 1.0080 0 23143 DP 3 PET H32 HAL2 0.090000 1.0080 0 23144 DP 3 PET CZ CAP 0.100000 12.0110 0 23145 DP 3 PET C2 CL 0.630000 12.0110 0 23146 DP 3 PET O21 OBL -0.520000 15.9990 0 23147 DP 3 PET O22 OSL -0.340000 15.9990 0 23148 DP 3 PET C4 CTL2 -0.050000 12.0110 0 23149 DP 3 PET H41 HAL2 0.090000 1.0080 0 23150 DP 3 PET H42 HAL2 0.090000 1.0080 0 23151 DP 4 PET CD1 CAP -0.115000 12.0110 0 23152 DP 4 PET HD1 HP 0.115000 1.0080 0 23153 DP 4 PET CE1 CAP -0.115000 12.0110 0 23154 DP 4 PET HE1 HP 0.115000 1.0080 0 23155 DP 4 PET CD2 CAP -0.115000 12.0110 0 23156 DP 4 PET HD2 HP 0.115000 1.0080 0 23157 DP 4 PET CE2 CAP -0.115000 12.0110 0 23158 DP 4 PET HE2 HP 0.115000 1.0080 0 23159 DP 4 PET CG CAP 0.100000 12.0110 0 23160 DP 4 PET C1 CL 0.630000 12.0110 0 23161 DP 4 PET O11 OBL -0.520000 15.9990 0 23162 DP 4 PET O12 OSL -0.340000 15.9990 0 23163 DP 4 PET C3 CTL2 -0.050000 12.0110 0 23164 DP 4 PET H31 HAL2 0.090000 1.0080 0 23165 DP 4 PET H32 HAL2 0.090000 1.0080 0 23166 DP 4 PET CZ CAP 0.100000 12.0110 0 23167 DP 4 PET C2 CL 0.630000 12.0110 0 23168 DP 4 PET O21 OBL -0.520000 15.9990 0 23169 DP 4 PET O22 OSL -0.340000 15.9990 0 23170 DP 4 PET C4 CTL2 -0.050000 12.0110 0 23171 DP 4 PET H41 HAL2 0.090000 1.0080 0 23172 DP 4 PET H42 HAL2 0.090000 1.0080 0 23173 DP 5 PET CD1 CAP -0.115000 12.0110 0 23174 DP 5 PET HD1 HP 0.115000 1.0080 0 23175 DP 5 PET CE1 CAP -0.115000 12.0110 0 23176 DP 5 PET HE1 HP 0.115000 1.0080 0 23177 DP 5 PET CD2 CAP -0.115000 12.0110 0 23178 DP 5 PET HD2 HP 0.115000 1.0080 0 23179 DP 5 PET CE2 CAP -0.115000 12.0110 0 23180 DP 5 PET HE2 HP 0.115000 1.0080 0 23181 DP 5 PET CG CAP 0.100000 12.0110 0 23182 DP 5 PET C1 CL 0.630000 12.0110 0 23183 DP 5 PET O11 OBL -0.520000 15.9990 0 23184 DP 5 PET O12 OSL -0.340000 15.9990 0 23185 DP 5 PET C3 CTL2 -0.050000 12.0110 0 23186 DP 5 PET H31 HAL2 0.090000 1.0080 0 23187 DP 5 PET H32 HAL2 0.090000 1.0080 0 23188 DP 5 PET CZ CAP 0.100000 12.0110 0 23189 DP 5 PET C2 CL 0.630000 12.0110 0 23190 DP 5 PET O21 OBL -0.520000 15.9990 0 23191 DP 5 PET O22 OSL -0.340000 15.9990 0 23192 DP 5 PET C4 CTL2 -0.050000 12.0110 0 23193 DP 5 PET H41 HAL2 0.090000 1.0080 0 23194 DP 5 PET H42 HAL2 0.090000 1.0080 0 23195 DP 6 PET CD1 CAP -0.115000 12.0110 0 23196 DP 6 PET HD1 HP 0.115000 1.0080 0 23197 DP 6 PET CE1 CAP -0.115000 12.0110 0 23198 DP 6 PET HE1 HP 0.115000 1.0080 0 23199 DP 6 PET CD2 CAP -0.115000 12.0110 0 23200 DP 6 PET HD2 HP 0.115000 1.0080 0 23201 DP 6 PET CE2 CAP -0.115000 12.0110 0 23202 DP 6 PET HE2 HP 0.115000 1.0080 0 23203 DP 6 PET CG CAP 0.100000 12.0110 0 23204 DP 6 PET C1 CL 0.630000 12.0110 0 23205 DP 6 PET O11 OBL -0.520000 15.9990 0 23206 DP 6 PET O12 OSL -0.340000 15.9990 0 23207 DP 6 PET C3 CTL2 -0.050000 12.0110 0 23208 DP 6 PET H31 HAL2 0.090000 1.0080 0 23209 DP 6 PET H32 HAL2 0.090000 1.0080 0 23210 DP 6 PET CZ CAP 0.100000 12.0110 0 23211 DP 6 PET C2 CL 0.630000 12.0110 0 23212 DP 6 PET O21 OBL -0.520000 15.9990 0 23213 DP 6 PET O22 OSL -0.340000 15.9990 0 23214 DP 6 PET C4 CTL2 -0.050000 12.0110 0 23215 DP 6 PET H41 HAL2 0.090000 1.0080 0 23216 DP 6 PET H42 HAL2 0.090000 1.0080 0 23217 DP 7 PET CD1 CAP -0.115000 12.0110 0 23218 DP 7 PET HD1 HP 0.115000 1.0080 0 23219 DP 7 PET CE1 CAP -0.115000 12.0110 0 23220 DP 7 PET HE1 HP 0.115000 1.0080 0 23221 DP 7 PET CD2 CAP -0.115000 12.0110 0 23222 DP 7 PET HD2 HP 0.115000 1.0080 0 23223 DP 7 PET CE2 CAP -0.115000 12.0110 0 23224 DP 7 PET HE2 HP 0.115000 1.0080 0 23225 DP 7 PET CG CAP 0.100000 12.0110 0 23226 DP 7 PET C1 CL 0.630000 12.0110 0 23227 DP 7 PET O11 OBL -0.520000 15.9990 0 23228 DP 7 PET O12 OSL -0.340000 15.9990 0 23229 DP 7 PET C3 CTL2 -0.050000 12.0110 0 23230 DP 7 PET H31 HAL2 0.090000 1.0080 0 23231 DP 7 PET H32 HAL2 0.090000 1.0080 0 23232 DP 7 PET CZ CAP 0.100000 12.0110 0 23233 DP 7 PET C2 CL 0.630000 12.0110 0 23234 DP 7 PET O21 OBL -0.520000 15.9990 0 23235 DP 7 PET O22 OSL -0.340000 15.9990 0 23236 DP 7 PET C4 CTL2 -0.050000 12.0110 0 23237 DP 7 PET H41 HAL2 0.090000 1.0080 0 23238 DP 7 PET H42 HAL2 0.090000 1.0080 0 23239 DP 8 PET CD1 CAP -0.115000 12.0110 0 23240 DP 8 PET HD1 HP 0.115000 1.0080 0 23241 DP 8 PET CE1 CAP -0.115000 12.0110 0 23242 DP 8 PET HE1 HP 0.115000 1.0080 0 23243 DP 8 PET CD2 CAP -0.115000 12.0110 0 23244 DP 8 PET HD2 HP 0.115000 1.0080 0 23245 DP 8 PET CE2 CAP -0.115000 12.0110 0 23246 DP 8 PET HE2 HP 0.115000 1.0080 0 23247 DP 8 PET CG CAP 0.100000 12.0110 0 23248 DP 8 PET C1 CL 0.630000 12.0110 0 23249 DP 8 PET O11 OBL -0.520000 15.9990 0 23250 DP 8 PET O12 OSL -0.340000 15.9990 0 23251 DP 8 PET C3 CTL2 -0.050000 12.0110 0 23252 DP 8 PET H31 HAL2 0.090000 1.0080 0 23253 DP 8 PET H32 HAL2 0.090000 1.0080 0 23254 DP 8 PET CZ CAP 0.100000 12.0110 0 23255 DP 8 PET C2 CL 0.630000 12.0110 0 23256 DP 8 PET O21 OBL -0.520000 15.9990 0 23257 DP 8 PET O22 OSL -0.340000 15.9990 0 23258 DP 8 PET C4 CTL2 -0.050000 12.0110 0 23259 DP 8 PET H41 HAL2 0.090000 1.0080 0 23260 DP 8 PET H42 HAL2 0.090000 1.0080 0 23261 DP 9 PET C1 CD 0.750000 12.0110 0 23262 DP 9 PET O11 OB -0.550000 15.9990 0 23263 DP 9 PET O12 OH1 -0.610000 15.9990 0 23264 DP 9 PET CG CAP -0.030000 12.0110 0 23265 DP 9 PET H12 H 0.440000 1.0080 0 23266 DP 9 PET CD1 CAP -0.115000 12.0110 0 23267 DP 9 PET HD1 HP 0.115000 1.0080 0 23268 DP 9 PET CE1 CAP -0.115000 12.0110 0 23269 DP 9 PET HE1 HP 0.115000 1.0080 0 23270 DP 9 PET CD2 CAP -0.115000 12.0110 0 23271 DP 9 PET HD2 HP 0.115000 1.0080 0 23272 DP 9 PET CE2 CAP -0.115000 12.0110 0 23273 DP 9 PET HE2 HP 0.115000 1.0080 0 23274 DP 9 PET CZ CAP 0.100000 12.0110 0 23275 DP 9 PET C2 CL 0.630000 12.0110 0 23276 DP 9 PET O21 OBL -0.520000 15.9990 0 23277 DP 9 PET O22 OSL -0.340000 15.9990 0 23278 DP 9 PET C4 CTL2 -0.050000 12.0110 0 23279 DP 9 PET H41 HAL2 0.090000 1.0080 0 23280 DP 9 PET H42 HAL2 0.090000 1.0080 0 23281 DQ 1 PET C2 CD 0.750000 12.0110 0 23282 DQ 1 PET O21 OB -0.550000 15.9990 0 23283 DQ 1 PET O22 OH1 -0.610000 15.9990 0 23284 DQ 1 PET CZ CAP -0.030000 12.0110 0 23285 DQ 1 PET H22 H 0.440000 1.0080 0 23286 DQ 1 PET CD1 CAP -0.115000 12.0110 0 23287 DQ 1 PET HD1 HP 0.115000 1.0080 0 23288 DQ 1 PET CE1 CAP -0.115000 12.0110 0 23289 DQ 1 PET HE1 HP 0.115000 1.0080 0 23290 DQ 1 PET CD2 CAP -0.115000 12.0110 0 23291 DQ 1 PET HD2 HP 0.115000 1.0080 0 23292 DQ 1 PET CE2 CAP -0.115000 12.0110 0 23293 DQ 1 PET HE2 HP 0.115000 1.0080 0 23294 DQ 1 PET CG CAP 0.100000 12.0110 0 23295 DQ 1 PET C1 CL 0.630000 12.0110 0 23296 DQ 1 PET O11 OBL -0.520000 15.9990 0 23297 DQ 1 PET O12 OSL -0.340000 15.9990 0 23298 DQ 1 PET C3 CTL2 -0.050000 12.0110 0 23299 DQ 1 PET H31 HAL2 0.090000 1.0080 0 23300 DQ 1 PET H32 HAL2 0.090000 1.0080 0 23301 DQ 2 PET CD1 CAP -0.115000 12.0110 0 23302 DQ 2 PET HD1 HP 0.115000 1.0080 0 23303 DQ 2 PET CE1 CAP -0.115000 12.0110 0 23304 DQ 2 PET HE1 HP 0.115000 1.0080 0 23305 DQ 2 PET CD2 CAP -0.115000 12.0110 0 23306 DQ 2 PET HD2 HP 0.115000 1.0080 0 23307 DQ 2 PET CE2 CAP -0.115000 12.0110 0 23308 DQ 2 PET HE2 HP 0.115000 1.0080 0 23309 DQ 2 PET CG CAP 0.100000 12.0110 0 23310 DQ 2 PET C1 CL 0.630000 12.0110 0 23311 DQ 2 PET O11 OBL -0.520000 15.9990 0 23312 DQ 2 PET O12 OSL -0.340000 15.9990 0 23313 DQ 2 PET C3 CTL2 -0.050000 12.0110 0 23314 DQ 2 PET H31 HAL2 0.090000 1.0080 0 23315 DQ 2 PET H32 HAL2 0.090000 1.0080 0 23316 DQ 2 PET CZ CAP 0.100000 12.0110 0 23317 DQ 2 PET C2 CL 0.630000 12.0110 0 23318 DQ 2 PET O21 OBL -0.520000 15.9990 0 23319 DQ 2 PET O22 OSL -0.340000 15.9990 0 23320 DQ 2 PET C4 CTL2 -0.050000 12.0110 0 23321 DQ 2 PET H41 HAL2 0.090000 1.0080 0 23322 DQ 2 PET H42 HAL2 0.090000 1.0080 0 23323 DQ 3 PET CD1 CAP -0.115000 12.0110 0 23324 DQ 3 PET HD1 HP 0.115000 1.0080 0 23325 DQ 3 PET CE1 CAP -0.115000 12.0110 0 23326 DQ 3 PET HE1 HP 0.115000 1.0080 0 23327 DQ 3 PET CD2 CAP -0.115000 12.0110 0 23328 DQ 3 PET HD2 HP 0.115000 1.0080 0 23329 DQ 3 PET CE2 CAP -0.115000 12.0110 0 23330 DQ 3 PET HE2 HP 0.115000 1.0080 0 23331 DQ 3 PET CG CAP 0.100000 12.0110 0 23332 DQ 3 PET C1 CL 0.630000 12.0110 0 23333 DQ 3 PET O11 OBL -0.520000 15.9990 0 23334 DQ 3 PET O12 OSL -0.340000 15.9990 0 23335 DQ 3 PET C3 CTL2 -0.050000 12.0110 0 23336 DQ 3 PET H31 HAL2 0.090000 1.0080 0 23337 DQ 3 PET H32 HAL2 0.090000 1.0080 0 23338 DQ 3 PET CZ CAP 0.100000 12.0110 0 23339 DQ 3 PET C2 CL 0.630000 12.0110 0 23340 DQ 3 PET O21 OBL -0.520000 15.9990 0 23341 DQ 3 PET O22 OSL -0.340000 15.9990 0 23342 DQ 3 PET C4 CTL2 -0.050000 12.0110 0 23343 DQ 3 PET H41 HAL2 0.090000 1.0080 0 23344 DQ 3 PET H42 HAL2 0.090000 1.0080 0 23345 DQ 4 PET CD1 CAP -0.115000 12.0110 0 23346 DQ 4 PET HD1 HP 0.115000 1.0080 0 23347 DQ 4 PET CE1 CAP -0.115000 12.0110 0 23348 DQ 4 PET HE1 HP 0.115000 1.0080 0 23349 DQ 4 PET CD2 CAP -0.115000 12.0110 0 23350 DQ 4 PET HD2 HP 0.115000 1.0080 0 23351 DQ 4 PET CE2 CAP -0.115000 12.0110 0 23352 DQ 4 PET HE2 HP 0.115000 1.0080 0 23353 DQ 4 PET CG CAP 0.100000 12.0110 0 23354 DQ 4 PET C1 CL 0.630000 12.0110 0 23355 DQ 4 PET O11 OBL -0.520000 15.9990 0 23356 DQ 4 PET O12 OSL -0.340000 15.9990 0 23357 DQ 4 PET C3 CTL2 -0.050000 12.0110 0 23358 DQ 4 PET H31 HAL2 0.090000 1.0080 0 23359 DQ 4 PET H32 HAL2 0.090000 1.0080 0 23360 DQ 4 PET CZ CAP 0.100000 12.0110 0 23361 DQ 4 PET C2 CL 0.630000 12.0110 0 23362 DQ 4 PET O21 OBL -0.520000 15.9990 0 23363 DQ 4 PET O22 OSL -0.340000 15.9990 0 23364 DQ 4 PET C4 CTL2 -0.050000 12.0110 0 23365 DQ 4 PET H41 HAL2 0.090000 1.0080 0 23366 DQ 4 PET H42 HAL2 0.090000 1.0080 0 23367 DQ 5 PET CD1 CAP -0.115000 12.0110 0 23368 DQ 5 PET HD1 HP 0.115000 1.0080 0 23369 DQ 5 PET CE1 CAP -0.115000 12.0110 0 23370 DQ 5 PET HE1 HP 0.115000 1.0080 0 23371 DQ 5 PET CD2 CAP -0.115000 12.0110 0 23372 DQ 5 PET HD2 HP 0.115000 1.0080 0 23373 DQ 5 PET CE2 CAP -0.115000 12.0110 0 23374 DQ 5 PET HE2 HP 0.115000 1.0080 0 23375 DQ 5 PET CG CAP 0.100000 12.0110 0 23376 DQ 5 PET C1 CL 0.630000 12.0110 0 23377 DQ 5 PET O11 OBL -0.520000 15.9990 0 23378 DQ 5 PET O12 OSL -0.340000 15.9990 0 23379 DQ 5 PET C3 CTL2 -0.050000 12.0110 0 23380 DQ 5 PET H31 HAL2 0.090000 1.0080 0 23381 DQ 5 PET H32 HAL2 0.090000 1.0080 0 23382 DQ 5 PET CZ CAP 0.100000 12.0110 0 23383 DQ 5 PET C2 CL 0.630000 12.0110 0 23384 DQ 5 PET O21 OBL -0.520000 15.9990 0 23385 DQ 5 PET O22 OSL -0.340000 15.9990 0 23386 DQ 5 PET C4 CTL2 -0.050000 12.0110 0 23387 DQ 5 PET H41 HAL2 0.090000 1.0080 0 23388 DQ 5 PET H42 HAL2 0.090000 1.0080 0 23389 DQ 6 PET CD1 CAP -0.115000 12.0110 0 23390 DQ 6 PET HD1 HP 0.115000 1.0080 0 23391 DQ 6 PET CE1 CAP -0.115000 12.0110 0 23392 DQ 6 PET HE1 HP 0.115000 1.0080 0 23393 DQ 6 PET CD2 CAP -0.115000 12.0110 0 23394 DQ 6 PET HD2 HP 0.115000 1.0080 0 23395 DQ 6 PET CE2 CAP -0.115000 12.0110 0 23396 DQ 6 PET HE2 HP 0.115000 1.0080 0 23397 DQ 6 PET CG CAP 0.100000 12.0110 0 23398 DQ 6 PET C1 CL 0.630000 12.0110 0 23399 DQ 6 PET O11 OBL -0.520000 15.9990 0 23400 DQ 6 PET O12 OSL -0.340000 15.9990 0 23401 DQ 6 PET C3 CTL2 -0.050000 12.0110 0 23402 DQ 6 PET H31 HAL2 0.090000 1.0080 0 23403 DQ 6 PET H32 HAL2 0.090000 1.0080 0 23404 DQ 6 PET CZ CAP 0.100000 12.0110 0 23405 DQ 6 PET C2 CL 0.630000 12.0110 0 23406 DQ 6 PET O21 OBL -0.520000 15.9990 0 23407 DQ 6 PET O22 OSL -0.340000 15.9990 0 23408 DQ 6 PET C4 CTL2 -0.050000 12.0110 0 23409 DQ 6 PET H41 HAL2 0.090000 1.0080 0 23410 DQ 6 PET H42 HAL2 0.090000 1.0080 0 23411 DQ 7 PET CD1 CAP -0.115000 12.0110 0 23412 DQ 7 PET HD1 HP 0.115000 1.0080 0 23413 DQ 7 PET CE1 CAP -0.115000 12.0110 0 23414 DQ 7 PET HE1 HP 0.115000 1.0080 0 23415 DQ 7 PET CD2 CAP -0.115000 12.0110 0 23416 DQ 7 PET HD2 HP 0.115000 1.0080 0 23417 DQ 7 PET CE2 CAP -0.115000 12.0110 0 23418 DQ 7 PET HE2 HP 0.115000 1.0080 0 23419 DQ 7 PET CG CAP 0.100000 12.0110 0 23420 DQ 7 PET C1 CL 0.630000 12.0110 0 23421 DQ 7 PET O11 OBL -0.520000 15.9990 0 23422 DQ 7 PET O12 OSL -0.340000 15.9990 0 23423 DQ 7 PET C3 CTL2 -0.050000 12.0110 0 23424 DQ 7 PET H31 HAL2 0.090000 1.0080 0 23425 DQ 7 PET H32 HAL2 0.090000 1.0080 0 23426 DQ 7 PET CZ CAP 0.100000 12.0110 0 23427 DQ 7 PET C2 CL 0.630000 12.0110 0 23428 DQ 7 PET O21 OBL -0.520000 15.9990 0 23429 DQ 7 PET O22 OSL -0.340000 15.9990 0 23430 DQ 7 PET C4 CTL2 -0.050000 12.0110 0 23431 DQ 7 PET H41 HAL2 0.090000 1.0080 0 23432 DQ 7 PET H42 HAL2 0.090000 1.0080 0 23433 DQ 8 PET CD1 CAP -0.115000 12.0110 0 23434 DQ 8 PET HD1 HP 0.115000 1.0080 0 23435 DQ 8 PET CE1 CAP -0.115000 12.0110 0 23436 DQ 8 PET HE1 HP 0.115000 1.0080 0 23437 DQ 8 PET CD2 CAP -0.115000 12.0110 0 23438 DQ 8 PET HD2 HP 0.115000 1.0080 0 23439 DQ 8 PET CE2 CAP -0.115000 12.0110 0 23440 DQ 8 PET HE2 HP 0.115000 1.0080 0 23441 DQ 8 PET CG CAP 0.100000 12.0110 0 23442 DQ 8 PET C1 CL 0.630000 12.0110 0 23443 DQ 8 PET O11 OBL -0.520000 15.9990 0 23444 DQ 8 PET O12 OSL -0.340000 15.9990 0 23445 DQ 8 PET C3 CTL2 -0.050000 12.0110 0 23446 DQ 8 PET H31 HAL2 0.090000 1.0080 0 23447 DQ 8 PET H32 HAL2 0.090000 1.0080 0 23448 DQ 8 PET CZ CAP 0.100000 12.0110 0 23449 DQ 8 PET C2 CL 0.630000 12.0110 0 23450 DQ 8 PET O21 OBL -0.520000 15.9990 0 23451 DQ 8 PET O22 OSL -0.340000 15.9990 0 23452 DQ 8 PET C4 CTL2 -0.050000 12.0110 0 23453 DQ 8 PET H41 HAL2 0.090000 1.0080 0 23454 DQ 8 PET H42 HAL2 0.090000 1.0080 0 23455 DQ 9 PET C1 CD 0.750000 12.0110 0 23456 DQ 9 PET O11 OB -0.550000 15.9990 0 23457 DQ 9 PET O12 OH1 -0.610000 15.9990 0 23458 DQ 9 PET CG CAP -0.030000 12.0110 0 23459 DQ 9 PET H12 H 0.440000 1.0080 0 23460 DQ 9 PET CD1 CAP -0.115000 12.0110 0 23461 DQ 9 PET HD1 HP 0.115000 1.0080 0 23462 DQ 9 PET CE1 CAP -0.115000 12.0110 0 23463 DQ 9 PET HE1 HP 0.115000 1.0080 0 23464 DQ 9 PET CD2 CAP -0.115000 12.0110 0 23465 DQ 9 PET HD2 HP 0.115000 1.0080 0 23466 DQ 9 PET CE2 CAP -0.115000 12.0110 0 23467 DQ 9 PET HE2 HP 0.115000 1.0080 0 23468 DQ 9 PET CZ CAP 0.100000 12.0110 0 23469 DQ 9 PET C2 CL 0.630000 12.0110 0 23470 DQ 9 PET O21 OBL -0.520000 15.9990 0 23471 DQ 9 PET O22 OSL -0.340000 15.9990 0 23472 DQ 9 PET C4 CTL2 -0.050000 12.0110 0 23473 DQ 9 PET H41 HAL2 0.090000 1.0080 0 23474 DQ 9 PET H42 HAL2 0.090000 1.0080 0 23475 DR 1 PET C2 CD 0.750000 12.0110 0 23476 DR 1 PET O21 OB -0.550000 15.9990 0 23477 DR 1 PET O22 OH1 -0.610000 15.9990 0 23478 DR 1 PET CZ CAP -0.030000 12.0110 0 23479 DR 1 PET H22 H 0.440000 1.0080 0 23480 DR 1 PET CD1 CAP -0.115000 12.0110 0 23481 DR 1 PET HD1 HP 0.115000 1.0080 0 23482 DR 1 PET CE1 CAP -0.115000 12.0110 0 23483 DR 1 PET HE1 HP 0.115000 1.0080 0 23484 DR 1 PET CD2 CAP -0.115000 12.0110 0 23485 DR 1 PET HD2 HP 0.115000 1.0080 0 23486 DR 1 PET CE2 CAP -0.115000 12.0110 0 23487 DR 1 PET HE2 HP 0.115000 1.0080 0 23488 DR 1 PET CG CAP 0.100000 12.0110 0 23489 DR 1 PET C1 CL 0.630000 12.0110 0 23490 DR 1 PET O11 OBL -0.520000 15.9990 0 23491 DR 1 PET O12 OSL -0.340000 15.9990 0 23492 DR 1 PET C3 CTL2 -0.050000 12.0110 0 23493 DR 1 PET H31 HAL2 0.090000 1.0080 0 23494 DR 1 PET H32 HAL2 0.090000 1.0080 0 23495 DR 2 PET CD1 CAP -0.115000 12.0110 0 23496 DR 2 PET HD1 HP 0.115000 1.0080 0 23497 DR 2 PET CE1 CAP -0.115000 12.0110 0 23498 DR 2 PET HE1 HP 0.115000 1.0080 0 23499 DR 2 PET CD2 CAP -0.115000 12.0110 0 23500 DR 2 PET HD2 HP 0.115000 1.0080 0 23501 DR 2 PET CE2 CAP -0.115000 12.0110 0 23502 DR 2 PET HE2 HP 0.115000 1.0080 0 23503 DR 2 PET CG CAP 0.100000 12.0110 0 23504 DR 2 PET C1 CL 0.630000 12.0110 0 23505 DR 2 PET O11 OBL -0.520000 15.9990 0 23506 DR 2 PET O12 OSL -0.340000 15.9990 0 23507 DR 2 PET C3 CTL2 -0.050000 12.0110 0 23508 DR 2 PET H31 HAL2 0.090000 1.0080 0 23509 DR 2 PET H32 HAL2 0.090000 1.0080 0 23510 DR 2 PET CZ CAP 0.100000 12.0110 0 23511 DR 2 PET C2 CL 0.630000 12.0110 0 23512 DR 2 PET O21 OBL -0.520000 15.9990 0 23513 DR 2 PET O22 OSL -0.340000 15.9990 0 23514 DR 2 PET C4 CTL2 -0.050000 12.0110 0 23515 DR 2 PET H41 HAL2 0.090000 1.0080 0 23516 DR 2 PET H42 HAL2 0.090000 1.0080 0 23517 DR 3 PET CD1 CAP -0.115000 12.0110 0 23518 DR 3 PET HD1 HP 0.115000 1.0080 0 23519 DR 3 PET CE1 CAP -0.115000 12.0110 0 23520 DR 3 PET HE1 HP 0.115000 1.0080 0 23521 DR 3 PET CD2 CAP -0.115000 12.0110 0 23522 DR 3 PET HD2 HP 0.115000 1.0080 0 23523 DR 3 PET CE2 CAP -0.115000 12.0110 0 23524 DR 3 PET HE2 HP 0.115000 1.0080 0 23525 DR 3 PET CG CAP 0.100000 12.0110 0 23526 DR 3 PET C1 CL 0.630000 12.0110 0 23527 DR 3 PET O11 OBL -0.520000 15.9990 0 23528 DR 3 PET O12 OSL -0.340000 15.9990 0 23529 DR 3 PET C3 CTL2 -0.050000 12.0110 0 23530 DR 3 PET H31 HAL2 0.090000 1.0080 0 23531 DR 3 PET H32 HAL2 0.090000 1.0080 0 23532 DR 3 PET CZ CAP 0.100000 12.0110 0 23533 DR 3 PET C2 CL 0.630000 12.0110 0 23534 DR 3 PET O21 OBL -0.520000 15.9990 0 23535 DR 3 PET O22 OSL -0.340000 15.9990 0 23536 DR 3 PET C4 CTL2 -0.050000 12.0110 0 23537 DR 3 PET H41 HAL2 0.090000 1.0080 0 23538 DR 3 PET H42 HAL2 0.090000 1.0080 0 23539 DR 4 PET CD1 CAP -0.115000 12.0110 0 23540 DR 4 PET HD1 HP 0.115000 1.0080 0 23541 DR 4 PET CE1 CAP -0.115000 12.0110 0 23542 DR 4 PET HE1 HP 0.115000 1.0080 0 23543 DR 4 PET CD2 CAP -0.115000 12.0110 0 23544 DR 4 PET HD2 HP 0.115000 1.0080 0 23545 DR 4 PET CE2 CAP -0.115000 12.0110 0 23546 DR 4 PET HE2 HP 0.115000 1.0080 0 23547 DR 4 PET CG CAP 0.100000 12.0110 0 23548 DR 4 PET C1 CL 0.630000 12.0110 0 23549 DR 4 PET O11 OBL -0.520000 15.9990 0 23550 DR 4 PET O12 OSL -0.340000 15.9990 0 23551 DR 4 PET C3 CTL2 -0.050000 12.0110 0 23552 DR 4 PET H31 HAL2 0.090000 1.0080 0 23553 DR 4 PET H32 HAL2 0.090000 1.0080 0 23554 DR 4 PET CZ CAP 0.100000 12.0110 0 23555 DR 4 PET C2 CL 0.630000 12.0110 0 23556 DR 4 PET O21 OBL -0.520000 15.9990 0 23557 DR 4 PET O22 OSL -0.340000 15.9990 0 23558 DR 4 PET C4 CTL2 -0.050000 12.0110 0 23559 DR 4 PET H41 HAL2 0.090000 1.0080 0 23560 DR 4 PET H42 HAL2 0.090000 1.0080 0 23561 DR 5 PET CD1 CAP -0.115000 12.0110 0 23562 DR 5 PET HD1 HP 0.115000 1.0080 0 23563 DR 5 PET CE1 CAP -0.115000 12.0110 0 23564 DR 5 PET HE1 HP 0.115000 1.0080 0 23565 DR 5 PET CD2 CAP -0.115000 12.0110 0 23566 DR 5 PET HD2 HP 0.115000 1.0080 0 23567 DR 5 PET CE2 CAP -0.115000 12.0110 0 23568 DR 5 PET HE2 HP 0.115000 1.0080 0 23569 DR 5 PET CG CAP 0.100000 12.0110 0 23570 DR 5 PET C1 CL 0.630000 12.0110 0 23571 DR 5 PET O11 OBL -0.520000 15.9990 0 23572 DR 5 PET O12 OSL -0.340000 15.9990 0 23573 DR 5 PET C3 CTL2 -0.050000 12.0110 0 23574 DR 5 PET H31 HAL2 0.090000 1.0080 0 23575 DR 5 PET H32 HAL2 0.090000 1.0080 0 23576 DR 5 PET CZ CAP 0.100000 12.0110 0 23577 DR 5 PET C2 CL 0.630000 12.0110 0 23578 DR 5 PET O21 OBL -0.520000 15.9990 0 23579 DR 5 PET O22 OSL -0.340000 15.9990 0 23580 DR 5 PET C4 CTL2 -0.050000 12.0110 0 23581 DR 5 PET H41 HAL2 0.090000 1.0080 0 23582 DR 5 PET H42 HAL2 0.090000 1.0080 0 23583 DR 6 PET CD1 CAP -0.115000 12.0110 0 23584 DR 6 PET HD1 HP 0.115000 1.0080 0 23585 DR 6 PET CE1 CAP -0.115000 12.0110 0 23586 DR 6 PET HE1 HP 0.115000 1.0080 0 23587 DR 6 PET CD2 CAP -0.115000 12.0110 0 23588 DR 6 PET HD2 HP 0.115000 1.0080 0 23589 DR 6 PET CE2 CAP -0.115000 12.0110 0 23590 DR 6 PET HE2 HP 0.115000 1.0080 0 23591 DR 6 PET CG CAP 0.100000 12.0110 0 23592 DR 6 PET C1 CL 0.630000 12.0110 0 23593 DR 6 PET O11 OBL -0.520000 15.9990 0 23594 DR 6 PET O12 OSL -0.340000 15.9990 0 23595 DR 6 PET C3 CTL2 -0.050000 12.0110 0 23596 DR 6 PET H31 HAL2 0.090000 1.0080 0 23597 DR 6 PET H32 HAL2 0.090000 1.0080 0 23598 DR 6 PET CZ CAP 0.100000 12.0110 0 23599 DR 6 PET C2 CL 0.630000 12.0110 0 23600 DR 6 PET O21 OBL -0.520000 15.9990 0 23601 DR 6 PET O22 OSL -0.340000 15.9990 0 23602 DR 6 PET C4 CTL2 -0.050000 12.0110 0 23603 DR 6 PET H41 HAL2 0.090000 1.0080 0 23604 DR 6 PET H42 HAL2 0.090000 1.0080 0 23605 DR 7 PET CD1 CAP -0.115000 12.0110 0 23606 DR 7 PET HD1 HP 0.115000 1.0080 0 23607 DR 7 PET CE1 CAP -0.115000 12.0110 0 23608 DR 7 PET HE1 HP 0.115000 1.0080 0 23609 DR 7 PET CD2 CAP -0.115000 12.0110 0 23610 DR 7 PET HD2 HP 0.115000 1.0080 0 23611 DR 7 PET CE2 CAP -0.115000 12.0110 0 23612 DR 7 PET HE2 HP 0.115000 1.0080 0 23613 DR 7 PET CG CAP 0.100000 12.0110 0 23614 DR 7 PET C1 CL 0.630000 12.0110 0 23615 DR 7 PET O11 OBL -0.520000 15.9990 0 23616 DR 7 PET O12 OSL -0.340000 15.9990 0 23617 DR 7 PET C3 CTL2 -0.050000 12.0110 0 23618 DR 7 PET H31 HAL2 0.090000 1.0080 0 23619 DR 7 PET H32 HAL2 0.090000 1.0080 0 23620 DR 7 PET CZ CAP 0.100000 12.0110 0 23621 DR 7 PET C2 CL 0.630000 12.0110 0 23622 DR 7 PET O21 OBL -0.520000 15.9990 0 23623 DR 7 PET O22 OSL -0.340000 15.9990 0 23624 DR 7 PET C4 CTL2 -0.050000 12.0110 0 23625 DR 7 PET H41 HAL2 0.090000 1.0080 0 23626 DR 7 PET H42 HAL2 0.090000 1.0080 0 23627 DR 8 PET CD1 CAP -0.115000 12.0110 0 23628 DR 8 PET HD1 HP 0.115000 1.0080 0 23629 DR 8 PET 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PET H32 HAL2 0.090000 1.0080 0 23726 DS 3 PET CZ CAP 0.100000 12.0110 0 23727 DS 3 PET C2 CL 0.630000 12.0110 0 23728 DS 3 PET O21 OBL -0.520000 15.9990 0 23729 DS 3 PET O22 OSL -0.340000 15.9990 0 23730 DS 3 PET C4 CTL2 -0.050000 12.0110 0 23731 DS 3 PET H41 HAL2 0.090000 1.0080 0 23732 DS 3 PET H42 HAL2 0.090000 1.0080 0 23733 DS 4 PET CD1 CAP -0.115000 12.0110 0 23734 DS 4 PET HD1 HP 0.115000 1.0080 0 23735 DS 4 PET CE1 CAP -0.115000 12.0110 0 23736 DS 4 PET HE1 HP 0.115000 1.0080 0 23737 DS 4 PET CD2 CAP -0.115000 12.0110 0 23738 DS 4 PET HD2 HP 0.115000 1.0080 0 23739 DS 4 PET CE2 CAP -0.115000 12.0110 0 23740 DS 4 PET HE2 HP 0.115000 1.0080 0 23741 DS 4 PET CG CAP 0.100000 12.0110 0 23742 DS 4 PET C1 CL 0.630000 12.0110 0 23743 DS 4 PET O11 OBL -0.520000 15.9990 0 23744 DS 4 PET O12 OSL -0.340000 15.9990 0 23745 DS 4 PET C3 CTL2 -0.050000 12.0110 0 23746 DS 4 PET H31 HAL2 0.090000 1.0080 0 23747 DS 4 PET H32 HAL2 0.090000 1.0080 0 23748 DS 4 PET CZ CAP 0.100000 12.0110 0 23749 DS 4 PET C2 CL 0.630000 12.0110 0 23750 DS 4 PET O21 OBL -0.520000 15.9990 0 23751 DS 4 PET O22 OSL -0.340000 15.9990 0 23752 DS 4 PET C4 CTL2 -0.050000 12.0110 0 23753 DS 4 PET H41 HAL2 0.090000 1.0080 0 23754 DS 4 PET H42 HAL2 0.090000 1.0080 0 23755 DS 5 PET CD1 CAP -0.115000 12.0110 0 23756 DS 5 PET HD1 HP 0.115000 1.0080 0 23757 DS 5 PET CE1 CAP -0.115000 12.0110 0 23758 DS 5 PET HE1 HP 0.115000 1.0080 0 23759 DS 5 PET CD2 CAP -0.115000 12.0110 0 23760 DS 5 PET HD2 HP 0.115000 1.0080 0 23761 DS 5 PET CE2 CAP -0.115000 12.0110 0 23762 DS 5 PET HE2 HP 0.115000 1.0080 0 23763 DS 5 PET CG CAP 0.100000 12.0110 0 23764 DS 5 PET C1 CL 0.630000 12.0110 0 23765 DS 5 PET O11 OBL -0.520000 15.9990 0 23766 DS 5 PET O12 OSL -0.340000 15.9990 0 23767 DS 5 PET C3 CTL2 -0.050000 12.0110 0 23768 DS 5 PET H31 HAL2 0.090000 1.0080 0 23769 DS 5 PET H32 HAL2 0.090000 1.0080 0 23770 DS 5 PET CZ CAP 0.100000 12.0110 0 23771 DS 5 PET C2 CL 0.630000 12.0110 0 23772 DS 5 PET O21 OBL -0.520000 15.9990 0 23773 DS 5 PET O22 OSL -0.340000 15.9990 0 23774 DS 5 PET C4 CTL2 -0.050000 12.0110 0 23775 DS 5 PET H41 HAL2 0.090000 1.0080 0 23776 DS 5 PET H42 HAL2 0.090000 1.0080 0 23777 DS 6 PET CD1 CAP -0.115000 12.0110 0 23778 DS 6 PET HD1 HP 0.115000 1.0080 0 23779 DS 6 PET CE1 CAP -0.115000 12.0110 0 23780 DS 6 PET HE1 HP 0.115000 1.0080 0 23781 DS 6 PET CD2 CAP -0.115000 12.0110 0 23782 DS 6 PET HD2 HP 0.115000 1.0080 0 23783 DS 6 PET CE2 CAP -0.115000 12.0110 0 23784 DS 6 PET HE2 HP 0.115000 1.0080 0 23785 DS 6 PET CG CAP 0.100000 12.0110 0 23786 DS 6 PET C1 CL 0.630000 12.0110 0 23787 DS 6 PET O11 OBL -0.520000 15.9990 0 23788 DS 6 PET O12 OSL -0.340000 15.9990 0 23789 DS 6 PET C3 CTL2 -0.050000 12.0110 0 23790 DS 6 PET H31 HAL2 0.090000 1.0080 0 23791 DS 6 PET H32 HAL2 0.090000 1.0080 0 23792 DS 6 PET CZ CAP 0.100000 12.0110 0 23793 DS 6 PET C2 CL 0.630000 12.0110 0 23794 DS 6 PET O21 OBL -0.520000 15.9990 0 23795 DS 6 PET O22 OSL -0.340000 15.9990 0 23796 DS 6 PET C4 CTL2 -0.050000 12.0110 0 23797 DS 6 PET H41 HAL2 0.090000 1.0080 0 23798 DS 6 PET H42 HAL2 0.090000 1.0080 0 23799 DS 7 PET CD1 CAP -0.115000 12.0110 0 23800 DS 7 PET HD1 HP 0.115000 1.0080 0 23801 DS 7 PET CE1 CAP -0.115000 12.0110 0 23802 DS 7 PET HE1 HP 0.115000 1.0080 0 23803 DS 7 PET CD2 CAP -0.115000 12.0110 0 23804 DS 7 PET HD2 HP 0.115000 1.0080 0 23805 DS 7 PET CE2 CAP -0.115000 12.0110 0 23806 DS 7 PET HE2 HP 0.115000 1.0080 0 23807 DS 7 PET CG CAP 0.100000 12.0110 0 23808 DS 7 PET C1 CL 0.630000 12.0110 0 23809 DS 7 PET O11 OBL -0.520000 15.9990 0 23810 DS 7 PET O12 OSL -0.340000 15.9990 0 23811 DS 7 PET C3 CTL2 -0.050000 12.0110 0 23812 DS 7 PET H31 HAL2 0.090000 1.0080 0 23813 DS 7 PET H32 HAL2 0.090000 1.0080 0 23814 DS 7 PET CZ CAP 0.100000 12.0110 0 23815 DS 7 PET C2 CL 0.630000 12.0110 0 23816 DS 7 PET O21 OBL -0.520000 15.9990 0 23817 DS 7 PET O22 OSL -0.340000 15.9990 0 23818 DS 7 PET C4 CTL2 -0.050000 12.0110 0 23819 DS 7 PET H41 HAL2 0.090000 1.0080 0 23820 DS 7 PET H42 HAL2 0.090000 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PET CZ CAP 0.100000 12.0110 0 23965 DT 5 PET C2 CL 0.630000 12.0110 0 23966 DT 5 PET O21 OBL -0.520000 15.9990 0 23967 DT 5 PET O22 OSL -0.340000 15.9990 0 23968 DT 5 PET C4 CTL2 -0.050000 12.0110 0 23969 DT 5 PET H41 HAL2 0.090000 1.0080 0 23970 DT 5 PET H42 HAL2 0.090000 1.0080 0 23971 DT 6 PET CD1 CAP -0.115000 12.0110 0 23972 DT 6 PET HD1 HP 0.115000 1.0080 0 23973 DT 6 PET CE1 CAP -0.115000 12.0110 0 23974 DT 6 PET HE1 HP 0.115000 1.0080 0 23975 DT 6 PET CD2 CAP -0.115000 12.0110 0 23976 DT 6 PET HD2 HP 0.115000 1.0080 0 23977 DT 6 PET CE2 CAP -0.115000 12.0110 0 23978 DT 6 PET HE2 HP 0.115000 1.0080 0 23979 DT 6 PET CG CAP 0.100000 12.0110 0 23980 DT 6 PET C1 CL 0.630000 12.0110 0 23981 DT 6 PET O11 OBL -0.520000 15.9990 0 23982 DT 6 PET O12 OSL -0.340000 15.9990 0 23983 DT 6 PET C3 CTL2 -0.050000 12.0110 0 23984 DT 6 PET H31 HAL2 0.090000 1.0080 0 23985 DT 6 PET H32 HAL2 0.090000 1.0080 0 23986 DT 6 PET CZ CAP 0.100000 12.0110 0 23987 DT 6 PET C2 CL 0.630000 12.0110 0 23988 DT 6 PET O21 OBL -0.520000 15.9990 0 23989 DT 6 PET O22 OSL -0.340000 15.9990 0 23990 DT 6 PET C4 CTL2 -0.050000 12.0110 0 23991 DT 6 PET H41 HAL2 0.090000 1.0080 0 23992 DT 6 PET H42 HAL2 0.090000 1.0080 0 23993 DT 7 PET CD1 CAP -0.115000 12.0110 0 23994 DT 7 PET HD1 HP 0.115000 1.0080 0 23995 DT 7 PET CE1 CAP -0.115000 12.0110 0 23996 DT 7 PET HE1 HP 0.115000 1.0080 0 23997 DT 7 PET CD2 CAP -0.115000 12.0110 0 23998 DT 7 PET HD2 HP 0.115000 1.0080 0 23999 DT 7 PET CE2 CAP -0.115000 12.0110 0 24000 DT 7 PET HE2 HP 0.115000 1.0080 0 24001 DT 7 PET CG CAP 0.100000 12.0110 0 24002 DT 7 PET C1 CL 0.630000 12.0110 0 24003 DT 7 PET O11 OBL -0.520000 15.9990 0 24004 DT 7 PET O12 OSL -0.340000 15.9990 0 24005 DT 7 PET C3 CTL2 -0.050000 12.0110 0 24006 DT 7 PET H31 HAL2 0.090000 1.0080 0 24007 DT 7 PET H32 HAL2 0.090000 1.0080 0 24008 DT 7 PET CZ CAP 0.100000 12.0110 0 24009 DT 7 PET C2 CL 0.630000 12.0110 0 24010 DT 7 PET O21 OBL -0.520000 15.9990 0 24011 DT 7 PET O22 OSL -0.340000 15.9990 0 24012 DT 7 PET C4 CTL2 -0.050000 12.0110 0 24013 DT 7 PET H41 HAL2 0.090000 1.0080 0 24014 DT 7 PET H42 HAL2 0.090000 1.0080 0 24015 DT 8 PET CD1 CAP -0.115000 12.0110 0 24016 DT 8 PET HD1 HP 0.115000 1.0080 0 24017 DT 8 PET CE1 CAP -0.115000 12.0110 0 24018 DT 8 PET HE1 HP 0.115000 1.0080 0 24019 DT 8 PET CD2 CAP -0.115000 12.0110 0 24020 DT 8 PET HD2 HP 0.115000 1.0080 0 24021 DT 8 PET CE2 CAP -0.115000 12.0110 0 24022 DT 8 PET HE2 HP 0.115000 1.0080 0 24023 DT 8 PET CG CAP 0.100000 12.0110 0 24024 DT 8 PET C1 CL 0.630000 12.0110 0 24025 DT 8 PET O11 OBL -0.520000 15.9990 0 24026 DT 8 PET O12 OSL -0.340000 15.9990 0 24027 DT 8 PET C3 CTL2 -0.050000 12.0110 0 24028 DT 8 PET H31 HAL2 0.090000 1.0080 0 24029 DT 8 PET H32 HAL2 0.090000 1.0080 0 24030 DT 8 PET CZ CAP 0.100000 12.0110 0 24031 DT 8 PET C2 CL 0.630000 12.0110 0 24032 DT 8 PET O21 OBL -0.520000 15.9990 0 24033 DT 8 PET O22 OSL -0.340000 15.9990 0 24034 DT 8 PET C4 CTL2 -0.050000 12.0110 0 24035 DT 8 PET H41 HAL2 0.090000 1.0080 0 24036 DT 8 PET H42 HAL2 0.090000 1.0080 0 24037 DT 9 PET C1 CD 0.750000 12.0110 0 24038 DT 9 PET O11 OB -0.550000 15.9990 0 24039 DT 9 PET O12 OH1 -0.610000 15.9990 0 24040 DT 9 PET CG CAP -0.030000 12.0110 0 24041 DT 9 PET H12 H 0.440000 1.0080 0 24042 DT 9 PET CD1 CAP -0.115000 12.0110 0 24043 DT 9 PET HD1 HP 0.115000 1.0080 0 24044 DT 9 PET CE1 CAP -0.115000 12.0110 0 24045 DT 9 PET HE1 HP 0.115000 1.0080 0 24046 DT 9 PET CD2 CAP -0.115000 12.0110 0 24047 DT 9 PET HD2 HP 0.115000 1.0080 0 24048 DT 9 PET CE2 CAP -0.115000 12.0110 0 24049 DT 9 PET HE2 HP 0.115000 1.0080 0 24050 DT 9 PET CZ CAP 0.100000 12.0110 0 24051 DT 9 PET C2 CL 0.630000 12.0110 0 24052 DT 9 PET O21 OBL -0.520000 15.9990 0 24053 DT 9 PET O22 OSL -0.340000 15.9990 0 24054 DT 9 PET C4 CTL2 -0.050000 12.0110 0 24055 DT 9 PET H41 HAL2 0.090000 1.0080 0 24056 DT 9 PET H42 HAL2 0.090000 1.0080 0 24057 DU 1 PET C2 CD 0.750000 12.0110 0 24058 DU 1 PET O21 OB -0.550000 15.9990 0 24059 DU 1 PET O22 OH1 -0.610000 15.9990 0 24060 DU 1 PET CZ CAP -0.030000 12.0110 0 24061 DU 1 PET H22 H 0.440000 1.0080 0 24062 DU 1 PET CD1 CAP -0.115000 12.0110 0 24063 DU 1 PET HD1 HP 0.115000 1.0080 0 24064 DU 1 PET CE1 CAP -0.115000 12.0110 0 24065 DU 1 PET HE1 HP 0.115000 1.0080 0 24066 DU 1 PET CD2 CAP -0.115000 12.0110 0 24067 DU 1 PET HD2 HP 0.115000 1.0080 0 24068 DU 1 PET CE2 CAP -0.115000 12.0110 0 24069 DU 1 PET HE2 HP 0.115000 1.0080 0 24070 DU 1 PET CG CAP 0.100000 12.0110 0 24071 DU 1 PET C1 CL 0.630000 12.0110 0 24072 DU 1 PET O11 OBL -0.520000 15.9990 0 24073 DU 1 PET O12 OSL -0.340000 15.9990 0 24074 DU 1 PET C3 CTL2 -0.050000 12.0110 0 24075 DU 1 PET H31 HAL2 0.090000 1.0080 0 24076 DU 1 PET H32 HAL2 0.090000 1.0080 0 24077 DU 2 PET CD1 CAP -0.115000 12.0110 0 24078 DU 2 PET HD1 HP 0.115000 1.0080 0 24079 DU 2 PET CE1 CAP -0.115000 12.0110 0 24080 DU 2 PET HE1 HP 0.115000 1.0080 0 24081 DU 2 PET CD2 CAP -0.115000 12.0110 0 24082 DU 2 PET HD2 HP 0.115000 1.0080 0 24083 DU 2 PET CE2 CAP -0.115000 12.0110 0 24084 DU 2 PET HE2 HP 0.115000 1.0080 0 24085 DU 2 PET CG CAP 0.100000 12.0110 0 24086 DU 2 PET C1 CL 0.630000 12.0110 0 24087 DU 2 PET O11 OBL -0.520000 15.9990 0 24088 DU 2 PET O12 OSL -0.340000 15.9990 0 24089 DU 2 PET C3 CTL2 -0.050000 12.0110 0 24090 DU 2 PET H31 HAL2 0.090000 1.0080 0 24091 DU 2 PET H32 HAL2 0.090000 1.0080 0 24092 DU 2 PET CZ CAP 0.100000 12.0110 0 24093 DU 2 PET C2 CL 0.630000 12.0110 0 24094 DU 2 PET O21 OBL -0.520000 15.9990 0 24095 DU 2 PET O22 OSL -0.340000 15.9990 0 24096 DU 2 PET C4 CTL2 -0.050000 12.0110 0 24097 DU 2 PET H41 HAL2 0.090000 1.0080 0 24098 DU 2 PET H42 HAL2 0.090000 1.0080 0 24099 DU 3 PET CD1 CAP -0.115000 12.0110 0 24100 DU 3 PET HD1 HP 0.115000 1.0080 0 24101 DU 3 PET CE1 CAP -0.115000 12.0110 0 24102 DU 3 PET HE1 HP 0.115000 1.0080 0 24103 DU 3 PET CD2 CAP -0.115000 12.0110 0 24104 DU 3 PET HD2 HP 0.115000 1.0080 0 24105 DU 3 PET CE2 CAP -0.115000 12.0110 0 24106 DU 3 PET HE2 HP 0.115000 1.0080 0 24107 DU 3 PET CG CAP 0.100000 12.0110 0 24108 DU 3 PET C1 CL 0.630000 12.0110 0 24109 DU 3 PET O11 OBL -0.520000 15.9990 0 24110 DU 3 PET O12 OSL -0.340000 15.9990 0 24111 DU 3 PET C3 CTL2 -0.050000 12.0110 0 24112 DU 3 PET H31 HAL2 0.090000 1.0080 0 24113 DU 3 PET H32 HAL2 0.090000 1.0080 0 24114 DU 3 PET CZ CAP 0.100000 12.0110 0 24115 DU 3 PET C2 CL 0.630000 12.0110 0 24116 DU 3 PET O21 OBL -0.520000 15.9990 0 24117 DU 3 PET O22 OSL -0.340000 15.9990 0 24118 DU 3 PET C4 CTL2 -0.050000 12.0110 0 24119 DU 3 PET H41 HAL2 0.090000 1.0080 0 24120 DU 3 PET H42 HAL2 0.090000 1.0080 0 24121 DU 4 PET CD1 CAP -0.115000 12.0110 0 24122 DU 4 PET HD1 HP 0.115000 1.0080 0 24123 DU 4 PET CE1 CAP -0.115000 12.0110 0 24124 DU 4 PET HE1 HP 0.115000 1.0080 0 24125 DU 4 PET CD2 CAP -0.115000 12.0110 0 24126 DU 4 PET HD2 HP 0.115000 1.0080 0 24127 DU 4 PET CE2 CAP -0.115000 12.0110 0 24128 DU 4 PET HE2 HP 0.115000 1.0080 0 24129 DU 4 PET CG CAP 0.100000 12.0110 0 24130 DU 4 PET C1 CL 0.630000 12.0110 0 24131 DU 4 PET O11 OBL -0.520000 15.9990 0 24132 DU 4 PET O12 OSL -0.340000 15.9990 0 24133 DU 4 PET C3 CTL2 -0.050000 12.0110 0 24134 DU 4 PET H31 HAL2 0.090000 1.0080 0 24135 DU 4 PET H32 HAL2 0.090000 1.0080 0 24136 DU 4 PET CZ CAP 0.100000 12.0110 0 24137 DU 4 PET C2 CL 0.630000 12.0110 0 24138 DU 4 PET O21 OBL -0.520000 15.9990 0 24139 DU 4 PET O22 OSL -0.340000 15.9990 0 24140 DU 4 PET C4 CTL2 -0.050000 12.0110 0 24141 DU 4 PET H41 HAL2 0.090000 1.0080 0 24142 DU 4 PET H42 HAL2 0.090000 1.0080 0 24143 DU 5 PET CD1 CAP -0.115000 12.0110 0 24144 DU 5 PET HD1 HP 0.115000 1.0080 0 24145 DU 5 PET CE1 CAP -0.115000 12.0110 0 24146 DU 5 PET HE1 HP 0.115000 1.0080 0 24147 DU 5 PET CD2 CAP -0.115000 12.0110 0 24148 DU 5 PET HD2 HP 0.115000 1.0080 0 24149 DU 5 PET CE2 CAP -0.115000 12.0110 0 24150 DU 5 PET HE2 HP 0.115000 1.0080 0 24151 DU 5 PET CG CAP 0.100000 12.0110 0 24152 DU 5 PET C1 CL 0.630000 12.0110 0 24153 DU 5 PET O11 OBL -0.520000 15.9990 0 24154 DU 5 PET O12 OSL -0.340000 15.9990 0 24155 DU 5 PET C3 CTL2 -0.050000 12.0110 0 24156 DU 5 PET H31 HAL2 0.090000 1.0080 0 24157 DU 5 PET H32 HAL2 0.090000 1.0080 0 24158 DU 5 PET CZ CAP 0.100000 12.0110 0 24159 DU 5 PET C2 CL 0.630000 12.0110 0 24160 DU 5 PET O21 OBL -0.520000 15.9990 0 24161 DU 5 PET O22 OSL -0.340000 15.9990 0 24162 DU 5 PET C4 CTL2 -0.050000 12.0110 0 24163 DU 5 PET H41 HAL2 0.090000 1.0080 0 24164 DU 5 PET H42 HAL2 0.090000 1.0080 0 24165 DU 6 PET CD1 CAP -0.115000 12.0110 0 24166 DU 6 PET HD1 HP 0.115000 1.0080 0 24167 DU 6 PET CE1 CAP -0.115000 12.0110 0 24168 DU 6 PET HE1 HP 0.115000 1.0080 0 24169 DU 6 PET CD2 CAP -0.115000 12.0110 0 24170 DU 6 PET HD2 HP 0.115000 1.0080 0 24171 DU 6 PET CE2 CAP -0.115000 12.0110 0 24172 DU 6 PET HE2 HP 0.115000 1.0080 0 24173 DU 6 PET CG CAP 0.100000 12.0110 0 24174 DU 6 PET C1 CL 0.630000 12.0110 0 24175 DU 6 PET O11 OBL -0.520000 15.9990 0 24176 DU 6 PET O12 OSL -0.340000 15.9990 0 24177 DU 6 PET C3 CTL2 -0.050000 12.0110 0 24178 DU 6 PET H31 HAL2 0.090000 1.0080 0 24179 DU 6 PET H32 HAL2 0.090000 1.0080 0 24180 DU 6 PET CZ CAP 0.100000 12.0110 0 24181 DU 6 PET C2 CL 0.630000 12.0110 0 24182 DU 6 PET O21 OBL -0.520000 15.9990 0 24183 DU 6 PET O22 OSL -0.340000 15.9990 0 24184 DU 6 PET C4 CTL2 -0.050000 12.0110 0 24185 DU 6 PET H41 HAL2 0.090000 1.0080 0 24186 DU 6 PET H42 HAL2 0.090000 1.0080 0 24187 DU 7 PET CD1 CAP -0.115000 12.0110 0 24188 DU 7 PET HD1 HP 0.115000 1.0080 0 24189 DU 7 PET CE1 CAP -0.115000 12.0110 0 24190 DU 7 PET HE1 HP 0.115000 1.0080 0 24191 DU 7 PET CD2 CAP -0.115000 12.0110 0 24192 DU 7 PET HD2 HP 0.115000 1.0080 0 24193 DU 7 PET CE2 CAP -0.115000 12.0110 0 24194 DU 7 PET HE2 HP 0.115000 1.0080 0 24195 DU 7 PET CG CAP 0.100000 12.0110 0 24196 DU 7 PET C1 CL 0.630000 12.0110 0 24197 DU 7 PET O11 OBL -0.520000 15.9990 0 24198 DU 7 PET O12 OSL -0.340000 15.9990 0 24199 DU 7 PET C3 CTL2 -0.050000 12.0110 0 24200 DU 7 PET H31 HAL2 0.090000 1.0080 0 24201 DU 7 PET H32 HAL2 0.090000 1.0080 0 24202 DU 7 PET CZ CAP 0.100000 12.0110 0 24203 DU 7 PET C2 CL 0.630000 12.0110 0 24204 DU 7 PET O21 OBL -0.520000 15.9990 0 24205 DU 7 PET O22 OSL -0.340000 15.9990 0 24206 DU 7 PET C4 CTL2 -0.050000 12.0110 0 24207 DU 7 PET H41 HAL2 0.090000 1.0080 0 24208 DU 7 PET H42 HAL2 0.090000 1.0080 0 24209 DU 8 PET CD1 CAP -0.115000 12.0110 0 24210 DU 8 PET HD1 HP 0.115000 1.0080 0 24211 DU 8 PET CE1 CAP -0.115000 12.0110 0 24212 DU 8 PET HE1 HP 0.115000 1.0080 0 24213 DU 8 PET CD2 CAP -0.115000 12.0110 0 24214 DU 8 PET HD2 HP 0.115000 1.0080 0 24215 DU 8 PET CE2 CAP -0.115000 12.0110 0 24216 DU 8 PET HE2 HP 0.115000 1.0080 0 24217 DU 8 PET CG CAP 0.100000 12.0110 0 24218 DU 8 PET C1 CL 0.630000 12.0110 0 24219 DU 8 PET O11 OBL -0.520000 15.9990 0 24220 DU 8 PET O12 OSL -0.340000 15.9990 0 24221 DU 8 PET C3 CTL2 -0.050000 12.0110 0 24222 DU 8 PET H31 HAL2 0.090000 1.0080 0 24223 DU 8 PET H32 HAL2 0.090000 1.0080 0 24224 DU 8 PET CZ CAP 0.100000 12.0110 0 24225 DU 8 PET C2 CL 0.630000 12.0110 0 24226 DU 8 PET O21 OBL -0.520000 15.9990 0 24227 DU 8 PET O22 OSL -0.340000 15.9990 0 24228 DU 8 PET C4 CTL2 -0.050000 12.0110 0 24229 DU 8 PET H41 HAL2 0.090000 1.0080 0 24230 DU 8 PET H42 HAL2 0.090000 1.0080 0 24231 DU 9 PET C1 CD 0.750000 12.0110 0 24232 DU 9 PET O11 OB -0.550000 15.9990 0 24233 DU 9 PET O12 OH1 -0.610000 15.9990 0 24234 DU 9 PET CG CAP -0.030000 12.0110 0 24235 DU 9 PET H12 H 0.440000 1.0080 0 24236 DU 9 PET CD1 CAP -0.115000 12.0110 0 24237 DU 9 PET HD1 HP 0.115000 1.0080 0 24238 DU 9 PET CE1 CAP -0.115000 12.0110 0 24239 DU 9 PET HE1 HP 0.115000 1.0080 0 24240 DU 9 PET CD2 CAP -0.115000 12.0110 0 24241 DU 9 PET HD2 HP 0.115000 1.0080 0 24242 DU 9 PET CE2 CAP -0.115000 12.0110 0 24243 DU 9 PET HE2 HP 0.115000 1.0080 0 24244 DU 9 PET CZ CAP 0.100000 12.0110 0 24245 DU 9 PET C2 CL 0.630000 12.0110 0 24246 DU 9 PET O21 OBL -0.520000 15.9990 0 24247 DU 9 PET O22 OSL -0.340000 15.9990 0 24248 DU 9 PET C4 CTL2 -0.050000 12.0110 0 24249 DU 9 PET H41 HAL2 0.090000 1.0080 0 24250 DU 9 PET H42 HAL2 0.090000 1.0080 0 24251 DV 1 PET C2 CD 0.750000 12.0110 0 24252 DV 1 PET O21 OB -0.550000 15.9990 0 24253 DV 1 PET O22 OH1 -0.610000 15.9990 0 24254 DV 1 PET CZ CAP -0.030000 12.0110 0 24255 DV 1 PET H22 H 0.440000 1.0080 0 24256 DV 1 PET CD1 CAP -0.115000 12.0110 0 24257 DV 1 PET HD1 HP 0.115000 1.0080 0 24258 DV 1 PET CE1 CAP -0.115000 12.0110 0 24259 DV 1 PET HE1 HP 0.115000 1.0080 0 24260 DV 1 PET CD2 CAP -0.115000 12.0110 0 24261 DV 1 PET HD2 HP 0.115000 1.0080 0 24262 DV 1 PET CE2 CAP -0.115000 12.0110 0 24263 DV 1 PET HE2 HP 0.115000 1.0080 0 24264 DV 1 PET CG CAP 0.100000 12.0110 0 24265 DV 1 PET C1 CL 0.630000 12.0110 0 24266 DV 1 PET O11 OBL -0.520000 15.9990 0 24267 DV 1 PET O12 OSL -0.340000 15.9990 0 24268 DV 1 PET C3 CTL2 -0.050000 12.0110 0 24269 DV 1 PET H31 HAL2 0.090000 1.0080 0 24270 DV 1 PET H32 HAL2 0.090000 1.0080 0 24271 DV 2 PET CD1 CAP -0.115000 12.0110 0 24272 DV 2 PET HD1 HP 0.115000 1.0080 0 24273 DV 2 PET CE1 CAP -0.115000 12.0110 0 24274 DV 2 PET HE1 HP 0.115000 1.0080 0 24275 DV 2 PET CD2 CAP -0.115000 12.0110 0 24276 DV 2 PET HD2 HP 0.115000 1.0080 0 24277 DV 2 PET CE2 CAP -0.115000 12.0110 0 24278 DV 2 PET HE2 HP 0.115000 1.0080 0 24279 DV 2 PET CG CAP 0.100000 12.0110 0 24280 DV 2 PET C1 CL 0.630000 12.0110 0 24281 DV 2 PET O11 OBL -0.520000 15.9990 0 24282 DV 2 PET O12 OSL -0.340000 15.9990 0 24283 DV 2 PET C3 CTL2 -0.050000 12.0110 0 24284 DV 2 PET H31 HAL2 0.090000 1.0080 0 24285 DV 2 PET H32 HAL2 0.090000 1.0080 0 24286 DV 2 PET CZ CAP 0.100000 12.0110 0 24287 DV 2 PET C2 CL 0.630000 12.0110 0 24288 DV 2 PET O21 OBL -0.520000 15.9990 0 24289 DV 2 PET O22 OSL -0.340000 15.9990 0 24290 DV 2 PET C4 CTL2 -0.050000 12.0110 0 24291 DV 2 PET H41 HAL2 0.090000 1.0080 0 24292 DV 2 PET H42 HAL2 0.090000 1.0080 0 24293 DV 3 PET CD1 CAP -0.115000 12.0110 0 24294 DV 3 PET HD1 HP 0.115000 1.0080 0 24295 DV 3 PET CE1 CAP -0.115000 12.0110 0 24296 DV 3 PET HE1 HP 0.115000 1.0080 0 24297 DV 3 PET CD2 CAP -0.115000 12.0110 0 24298 DV 3 PET HD2 HP 0.115000 1.0080 0 24299 DV 3 PET CE2 CAP -0.115000 12.0110 0 24300 DV 3 PET HE2 HP 0.115000 1.0080 0 24301 DV 3 PET CG CAP 0.100000 12.0110 0 24302 DV 3 PET C1 CL 0.630000 12.0110 0 24303 DV 3 PET O11 OBL -0.520000 15.9990 0 24304 DV 3 PET O12 OSL -0.340000 15.9990 0 24305 DV 3 PET C3 CTL2 -0.050000 12.0110 0 24306 DV 3 PET H31 HAL2 0.090000 1.0080 0 24307 DV 3 PET H32 HAL2 0.090000 1.0080 0 24308 DV 3 PET CZ CAP 0.100000 12.0110 0 24309 DV 3 PET C2 CL 0.630000 12.0110 0 24310 DV 3 PET O21 OBL -0.520000 15.9990 0 24311 DV 3 PET O22 OSL -0.340000 15.9990 0 24312 DV 3 PET C4 CTL2 -0.050000 12.0110 0 24313 DV 3 PET H41 HAL2 0.090000 1.0080 0 24314 DV 3 PET H42 HAL2 0.090000 1.0080 0 24315 DV 4 PET CD1 CAP -0.115000 12.0110 0 24316 DV 4 PET HD1 HP 0.115000 1.0080 0 24317 DV 4 PET CE1 CAP -0.115000 12.0110 0 24318 DV 4 PET HE1 HP 0.115000 1.0080 0 24319 DV 4 PET CD2 CAP -0.115000 12.0110 0 24320 DV 4 PET HD2 HP 0.115000 1.0080 0 24321 DV 4 PET CE2 CAP -0.115000 12.0110 0 24322 DV 4 PET HE2 HP 0.115000 1.0080 0 24323 DV 4 PET CG CAP 0.100000 12.0110 0 24324 DV 4 PET C1 CL 0.630000 12.0110 0 24325 DV 4 PET O11 OBL -0.520000 15.9990 0 24326 DV 4 PET O12 OSL -0.340000 15.9990 0 24327 DV 4 PET C3 CTL2 -0.050000 12.0110 0 24328 DV 4 PET H31 HAL2 0.090000 1.0080 0 24329 DV 4 PET H32 HAL2 0.090000 1.0080 0 24330 DV 4 PET CZ CAP 0.100000 12.0110 0 24331 DV 4 PET C2 CL 0.630000 12.0110 0 24332 DV 4 PET O21 OBL -0.520000 15.9990 0 24333 DV 4 PET O22 OSL -0.340000 15.9990 0 24334 DV 4 PET C4 CTL2 -0.050000 12.0110 0 24335 DV 4 PET H41 HAL2 0.090000 1.0080 0 24336 DV 4 PET H42 HAL2 0.090000 1.0080 0 24337 DV 5 PET CD1 CAP -0.115000 12.0110 0 24338 DV 5 PET HD1 HP 0.115000 1.0080 0 24339 DV 5 PET CE1 CAP -0.115000 12.0110 0 24340 DV 5 PET HE1 HP 0.115000 1.0080 0 24341 DV 5 PET CD2 CAP -0.115000 12.0110 0 24342 DV 5 PET HD2 HP 0.115000 1.0080 0 24343 DV 5 PET CE2 CAP -0.115000 12.0110 0 24344 DV 5 PET HE2 HP 0.115000 1.0080 0 24345 DV 5 PET CG CAP 0.100000 12.0110 0 24346 DV 5 PET C1 CL 0.630000 12.0110 0 24347 DV 5 PET O11 OBL -0.520000 15.9990 0 24348 DV 5 PET O12 OSL -0.340000 15.9990 0 24349 DV 5 PET C3 CTL2 -0.050000 12.0110 0 24350 DV 5 PET H31 HAL2 0.090000 1.0080 0 24351 DV 5 PET H32 HAL2 0.090000 1.0080 0 24352 DV 5 PET CZ CAP 0.100000 12.0110 0 24353 DV 5 PET C2 CL 0.630000 12.0110 0 24354 DV 5 PET O21 OBL -0.520000 15.9990 0 24355 DV 5 PET O22 OSL -0.340000 15.9990 0 24356 DV 5 PET C4 CTL2 -0.050000 12.0110 0 24357 DV 5 PET H41 HAL2 0.090000 1.0080 0 24358 DV 5 PET H42 HAL2 0.090000 1.0080 0 24359 DV 6 PET CD1 CAP -0.115000 12.0110 0 24360 DV 6 PET HD1 HP 0.115000 1.0080 0 24361 DV 6 PET CE1 CAP -0.115000 12.0110 0 24362 DV 6 PET HE1 HP 0.115000 1.0080 0 24363 DV 6 PET CD2 CAP -0.115000 12.0110 0 24364 DV 6 PET HD2 HP 0.115000 1.0080 0 24365 DV 6 PET CE2 CAP -0.115000 12.0110 0 24366 DV 6 PET HE2 HP 0.115000 1.0080 0 24367 DV 6 PET CG CAP 0.100000 12.0110 0 24368 DV 6 PET C1 CL 0.630000 12.0110 0 24369 DV 6 PET O11 OBL -0.520000 15.9990 0 24370 DV 6 PET O12 OSL -0.340000 15.9990 0 24371 DV 6 PET C3 CTL2 -0.050000 12.0110 0 24372 DV 6 PET H31 HAL2 0.090000 1.0080 0 24373 DV 6 PET H32 HAL2 0.090000 1.0080 0 24374 DV 6 PET CZ CAP 0.100000 12.0110 0 24375 DV 6 PET C2 CL 0.630000 12.0110 0 24376 DV 6 PET O21 OBL -0.520000 15.9990 0 24377 DV 6 PET O22 OSL -0.340000 15.9990 0 24378 DV 6 PET C4 CTL2 -0.050000 12.0110 0 24379 DV 6 PET H41 HAL2 0.090000 1.0080 0 24380 DV 6 PET H42 HAL2 0.090000 1.0080 0 24381 DV 7 PET CD1 CAP -0.115000 12.0110 0 24382 DV 7 PET HD1 HP 0.115000 1.0080 0 24383 DV 7 PET CE1 CAP -0.115000 12.0110 0 24384 DV 7 PET HE1 HP 0.115000 1.0080 0 24385 DV 7 PET CD2 CAP -0.115000 12.0110 0 24386 DV 7 PET HD2 HP 0.115000 1.0080 0 24387 DV 7 PET CE2 CAP -0.115000 12.0110 0 24388 DV 7 PET HE2 HP 0.115000 1.0080 0 24389 DV 7 PET CG CAP 0.100000 12.0110 0 24390 DV 7 PET C1 CL 0.630000 12.0110 0 24391 DV 7 PET O11 OBL -0.520000 15.9990 0 24392 DV 7 PET O12 OSL -0.340000 15.9990 0 24393 DV 7 PET C3 CTL2 -0.050000 12.0110 0 24394 DV 7 PET H31 HAL2 0.090000 1.0080 0 24395 DV 7 PET H32 HAL2 0.090000 1.0080 0 24396 DV 7 PET CZ CAP 0.100000 12.0110 0 24397 DV 7 PET C2 CL 0.630000 12.0110 0 24398 DV 7 PET O21 OBL -0.520000 15.9990 0 24399 DV 7 PET O22 OSL -0.340000 15.9990 0 24400 DV 7 PET C4 CTL2 -0.050000 12.0110 0 24401 DV 7 PET H41 HAL2 0.090000 1.0080 0 24402 DV 7 PET H42 HAL2 0.090000 1.0080 0 24403 DV 8 PET CD1 CAP -0.115000 12.0110 0 24404 DV 8 PET HD1 HP 0.115000 1.0080 0 24405 DV 8 PET CE1 CAP -0.115000 12.0110 0 24406 DV 8 PET HE1 HP 0.115000 1.0080 0 24407 DV 8 PET CD2 CAP -0.115000 12.0110 0 24408 DV 8 PET HD2 HP 0.115000 1.0080 0 24409 DV 8 PET CE2 CAP -0.115000 12.0110 0 24410 DV 8 PET HE2 HP 0.115000 1.0080 0 24411 DV 8 PET CG CAP 0.100000 12.0110 0 24412 DV 8 PET C1 CL 0.630000 12.0110 0 24413 DV 8 PET O11 OBL -0.520000 15.9990 0 24414 DV 8 PET O12 OSL -0.340000 15.9990 0 24415 DV 8 PET C3 CTL2 -0.050000 12.0110 0 24416 DV 8 PET H31 HAL2 0.090000 1.0080 0 24417 DV 8 PET H32 HAL2 0.090000 1.0080 0 24418 DV 8 PET CZ CAP 0.100000 12.0110 0 24419 DV 8 PET C2 CL 0.630000 12.0110 0 24420 DV 8 PET O21 OBL -0.520000 15.9990 0 24421 DV 8 PET O22 OSL -0.340000 15.9990 0 24422 DV 8 PET C4 CTL2 -0.050000 12.0110 0 24423 DV 8 PET H41 HAL2 0.090000 1.0080 0 24424 DV 8 PET H42 HAL2 0.090000 1.0080 0 24425 DV 9 PET C1 CD 0.750000 12.0110 0 24426 DV 9 PET O11 OB -0.550000 15.9990 0 24427 DV 9 PET O12 OH1 -0.610000 15.9990 0 24428 DV 9 PET CG CAP -0.030000 12.0110 0 24429 DV 9 PET H12 H 0.440000 1.0080 0 24430 DV 9 PET CD1 CAP -0.115000 12.0110 0 24431 DV 9 PET HD1 HP 0.115000 1.0080 0 24432 DV 9 PET CE1 CAP -0.115000 12.0110 0 24433 DV 9 PET HE1 HP 0.115000 1.0080 0 24434 DV 9 PET CD2 CAP -0.115000 12.0110 0 24435 DV 9 PET HD2 HP 0.115000 1.0080 0 24436 DV 9 PET CE2 CAP -0.115000 12.0110 0 24437 DV 9 PET HE2 HP 0.115000 1.0080 0 24438 DV 9 PET CZ CAP 0.100000 12.0110 0 24439 DV 9 PET C2 CL 0.630000 12.0110 0 24440 DV 9 PET O21 OBL -0.520000 15.9990 0 24441 DV 9 PET O22 OSL -0.340000 15.9990 0 24442 DV 9 PET C4 CTL2 -0.050000 12.0110 0 24443 DV 9 PET H41 HAL2 0.090000 1.0080 0 24444 DV 9 PET H42 HAL2 0.090000 1.0080 0 24445 DW 1 PET C2 CD 0.750000 12.0110 0 24446 DW 1 PET O21 OB -0.550000 15.9990 0 24447 DW 1 PET O22 OH1 -0.610000 15.9990 0 24448 DW 1 PET CZ CAP -0.030000 12.0110 0 24449 DW 1 PET H22 H 0.440000 1.0080 0 24450 DW 1 PET CD1 CAP -0.115000 12.0110 0 24451 DW 1 PET HD1 HP 0.115000 1.0080 0 24452 DW 1 PET CE1 CAP -0.115000 12.0110 0 24453 DW 1 PET HE1 HP 0.115000 1.0080 0 24454 DW 1 PET CD2 CAP -0.115000 12.0110 0 24455 DW 1 PET HD2 HP 0.115000 1.0080 0 24456 DW 1 PET CE2 CAP -0.115000 12.0110 0 24457 DW 1 PET HE2 HP 0.115000 1.0080 0 24458 DW 1 PET CG CAP 0.100000 12.0110 0 24459 DW 1 PET C1 CL 0.630000 12.0110 0 24460 DW 1 PET O11 OBL -0.520000 15.9990 0 24461 DW 1 PET O12 OSL -0.340000 15.9990 0 24462 DW 1 PET C3 CTL2 -0.050000 12.0110 0 24463 DW 1 PET H31 HAL2 0.090000 1.0080 0 24464 DW 1 PET H32 HAL2 0.090000 1.0080 0 24465 DW 2 PET CD1 CAP -0.115000 12.0110 0 24466 DW 2 PET HD1 HP 0.115000 1.0080 0 24467 DW 2 PET CE1 CAP -0.115000 12.0110 0 24468 DW 2 PET HE1 HP 0.115000 1.0080 0 24469 DW 2 PET CD2 CAP -0.115000 12.0110 0 24470 DW 2 PET HD2 HP 0.115000 1.0080 0 24471 DW 2 PET CE2 CAP -0.115000 12.0110 0 24472 DW 2 PET HE2 HP 0.115000 1.0080 0 24473 DW 2 PET CG CAP 0.100000 12.0110 0 24474 DW 2 PET C1 CL 0.630000 12.0110 0 24475 DW 2 PET O11 OBL -0.520000 15.9990 0 24476 DW 2 PET O12 OSL -0.340000 15.9990 0 24477 DW 2 PET C3 CTL2 -0.050000 12.0110 0 24478 DW 2 PET H31 HAL2 0.090000 1.0080 0 24479 DW 2 PET H32 HAL2 0.090000 1.0080 0 24480 DW 2 PET CZ CAP 0.100000 12.0110 0 24481 DW 2 PET C2 CL 0.630000 12.0110 0 24482 DW 2 PET O21 OBL -0.520000 15.9990 0 24483 DW 2 PET O22 OSL -0.340000 15.9990 0 24484 DW 2 PET C4 CTL2 -0.050000 12.0110 0 24485 DW 2 PET H41 HAL2 0.090000 1.0080 0 24486 DW 2 PET H42 HAL2 0.090000 1.0080 0 24487 DW 3 PET CD1 CAP -0.115000 12.0110 0 24488 DW 3 PET HD1 HP 0.115000 1.0080 0 24489 DW 3 PET CE1 CAP -0.115000 12.0110 0 24490 DW 3 PET HE1 HP 0.115000 1.0080 0 24491 DW 3 PET CD2 CAP -0.115000 12.0110 0 24492 DW 3 PET HD2 HP 0.115000 1.0080 0 24493 DW 3 PET CE2 CAP -0.115000 12.0110 0 24494 DW 3 PET HE2 HP 0.115000 1.0080 0 24495 DW 3 PET CG CAP 0.100000 12.0110 0 24496 DW 3 PET C1 CL 0.630000 12.0110 0 24497 DW 3 PET O11 OBL -0.520000 15.9990 0 24498 DW 3 PET O12 OSL -0.340000 15.9990 0 24499 DW 3 PET C3 CTL2 -0.050000 12.0110 0 24500 DW 3 PET H31 HAL2 0.090000 1.0080 0 24501 DW 3 PET H32 HAL2 0.090000 1.0080 0 24502 DW 3 PET CZ CAP 0.100000 12.0110 0 24503 DW 3 PET C2 CL 0.630000 12.0110 0 24504 DW 3 PET O21 OBL -0.520000 15.9990 0 24505 DW 3 PET O22 OSL -0.340000 15.9990 0 24506 DW 3 PET C4 CTL2 -0.050000 12.0110 0 24507 DW 3 PET H41 HAL2 0.090000 1.0080 0 24508 DW 3 PET H42 HAL2 0.090000 1.0080 0 24509 DW 4 PET CD1 CAP -0.115000 12.0110 0 24510 DW 4 PET HD1 HP 0.115000 1.0080 0 24511 DW 4 PET CE1 CAP -0.115000 12.0110 0 24512 DW 4 PET HE1 HP 0.115000 1.0080 0 24513 DW 4 PET CD2 CAP -0.115000 12.0110 0 24514 DW 4 PET HD2 HP 0.115000 1.0080 0 24515 DW 4 PET CE2 CAP -0.115000 12.0110 0 24516 DW 4 PET HE2 HP 0.115000 1.0080 0 24517 DW 4 PET CG CAP 0.100000 12.0110 0 24518 DW 4 PET C1 CL 0.630000 12.0110 0 24519 DW 4 PET O11 OBL -0.520000 15.9990 0 24520 DW 4 PET O12 OSL -0.340000 15.9990 0 24521 DW 4 PET C3 CTL2 -0.050000 12.0110 0 24522 DW 4 PET H31 HAL2 0.090000 1.0080 0 24523 DW 4 PET H32 HAL2 0.090000 1.0080 0 24524 DW 4 PET CZ CAP 0.100000 12.0110 0 24525 DW 4 PET C2 CL 0.630000 12.0110 0 24526 DW 4 PET O21 OBL -0.520000 15.9990 0 24527 DW 4 PET O22 OSL -0.340000 15.9990 0 24528 DW 4 PET C4 CTL2 -0.050000 12.0110 0 24529 DW 4 PET H41 HAL2 0.090000 1.0080 0 24530 DW 4 PET H42 HAL2 0.090000 1.0080 0 24531 DW 5 PET CD1 CAP -0.115000 12.0110 0 24532 DW 5 PET HD1 HP 0.115000 1.0080 0 24533 DW 5 PET CE1 CAP -0.115000 12.0110 0 24534 DW 5 PET HE1 HP 0.115000 1.0080 0 24535 DW 5 PET CD2 CAP -0.115000 12.0110 0 24536 DW 5 PET HD2 HP 0.115000 1.0080 0 24537 DW 5 PET CE2 CAP -0.115000 12.0110 0 24538 DW 5 PET HE2 HP 0.115000 1.0080 0 24539 DW 5 PET CG CAP 0.100000 12.0110 0 24540 DW 5 PET C1 CL 0.630000 12.0110 0 24541 DW 5 PET O11 OBL -0.520000 15.9990 0 24542 DW 5 PET O12 OSL -0.340000 15.9990 0 24543 DW 5 PET C3 CTL2 -0.050000 12.0110 0 24544 DW 5 PET H31 HAL2 0.090000 1.0080 0 24545 DW 5 PET H32 HAL2 0.090000 1.0080 0 24546 DW 5 PET CZ CAP 0.100000 12.0110 0 24547 DW 5 PET C2 CL 0.630000 12.0110 0 24548 DW 5 PET O21 OBL -0.520000 15.9990 0 24549 DW 5 PET O22 OSL -0.340000 15.9990 0 24550 DW 5 PET C4 CTL2 -0.050000 12.0110 0 24551 DW 5 PET H41 HAL2 0.090000 1.0080 0 24552 DW 5 PET H42 HAL2 0.090000 1.0080 0 24553 DW 6 PET CD1 CAP -0.115000 12.0110 0 24554 DW 6 PET HD1 HP 0.115000 1.0080 0 24555 DW 6 PET CE1 CAP -0.115000 12.0110 0 24556 DW 6 PET HE1 HP 0.115000 1.0080 0 24557 DW 6 PET CD2 CAP -0.115000 12.0110 0 24558 DW 6 PET HD2 HP 0.115000 1.0080 0 24559 DW 6 PET CE2 CAP -0.115000 12.0110 0 24560 DW 6 PET HE2 HP 0.115000 1.0080 0 24561 DW 6 PET CG CAP 0.100000 12.0110 0 24562 DW 6 PET C1 CL 0.630000 12.0110 0 24563 DW 6 PET O11 OBL -0.520000 15.9990 0 24564 DW 6 PET O12 OSL -0.340000 15.9990 0 24565 DW 6 PET C3 CTL2 -0.050000 12.0110 0 24566 DW 6 PET H31 HAL2 0.090000 1.0080 0 24567 DW 6 PET H32 HAL2 0.090000 1.0080 0 24568 DW 6 PET CZ CAP 0.100000 12.0110 0 24569 DW 6 PET C2 CL 0.630000 12.0110 0 24570 DW 6 PET O21 OBL -0.520000 15.9990 0 24571 DW 6 PET O22 OSL -0.340000 15.9990 0 24572 DW 6 PET C4 CTL2 -0.050000 12.0110 0 24573 DW 6 PET H41 HAL2 0.090000 1.0080 0 24574 DW 6 PET H42 HAL2 0.090000 1.0080 0 24575 DW 7 PET CD1 CAP -0.115000 12.0110 0 24576 DW 7 PET HD1 HP 0.115000 1.0080 0 24577 DW 7 PET CE1 CAP -0.115000 12.0110 0 24578 DW 7 PET HE1 HP 0.115000 1.0080 0 24579 DW 7 PET CD2 CAP -0.115000 12.0110 0 24580 DW 7 PET HD2 HP 0.115000 1.0080 0 24581 DW 7 PET CE2 CAP -0.115000 12.0110 0 24582 DW 7 PET HE2 HP 0.115000 1.0080 0 24583 DW 7 PET CG CAP 0.100000 12.0110 0 24584 DW 7 PET C1 CL 0.630000 12.0110 0 24585 DW 7 PET O11 OBL -0.520000 15.9990 0 24586 DW 7 PET O12 OSL -0.340000 15.9990 0 24587 DW 7 PET C3 CTL2 -0.050000 12.0110 0 24588 DW 7 PET H31 HAL2 0.090000 1.0080 0 24589 DW 7 PET H32 HAL2 0.090000 1.0080 0 24590 DW 7 PET CZ CAP 0.100000 12.0110 0 24591 DW 7 PET C2 CL 0.630000 12.0110 0 24592 DW 7 PET O21 OBL -0.520000 15.9990 0 24593 DW 7 PET O22 OSL -0.340000 15.9990 0 24594 DW 7 PET C4 CTL2 -0.050000 12.0110 0 24595 DW 7 PET H41 HAL2 0.090000 1.0080 0 24596 DW 7 PET H42 HAL2 0.090000 1.0080 0 24597 DW 8 PET CD1 CAP -0.115000 12.0110 0 24598 DW 8 PET HD1 HP 0.115000 1.0080 0 24599 DW 8 PET CE1 CAP -0.115000 12.0110 0 24600 DW 8 PET HE1 HP 0.115000 1.0080 0 24601 DW 8 PET CD2 CAP -0.115000 12.0110 0 24602 DW 8 PET HD2 HP 0.115000 1.0080 0 24603 DW 8 PET CE2 CAP -0.115000 12.0110 0 24604 DW 8 PET HE2 HP 0.115000 1.0080 0 24605 DW 8 PET CG CAP 0.100000 12.0110 0 24606 DW 8 PET C1 CL 0.630000 12.0110 0 24607 DW 8 PET O11 OBL -0.520000 15.9990 0 24608 DW 8 PET O12 OSL -0.340000 15.9990 0 24609 DW 8 PET C3 CTL2 -0.050000 12.0110 0 24610 DW 8 PET H31 HAL2 0.090000 1.0080 0 24611 DW 8 PET H32 HAL2 0.090000 1.0080 0 24612 DW 8 PET CZ CAP 0.100000 12.0110 0 24613 DW 8 PET C2 CL 0.630000 12.0110 0 24614 DW 8 PET O21 OBL -0.520000 15.9990 0 24615 DW 8 PET O22 OSL -0.340000 15.9990 0 24616 DW 8 PET C4 CTL2 -0.050000 12.0110 0 24617 DW 8 PET H41 HAL2 0.090000 1.0080 0 24618 DW 8 PET H42 HAL2 0.090000 1.0080 0 24619 DW 9 PET C1 CD 0.750000 12.0110 0 24620 DW 9 PET O11 OB -0.550000 15.9990 0 24621 DW 9 PET O12 OH1 -0.610000 15.9990 0 24622 DW 9 PET CG CAP -0.030000 12.0110 0 24623 DW 9 PET H12 H 0.440000 1.0080 0 24624 DW 9 PET CD1 CAP -0.115000 12.0110 0 24625 DW 9 PET HD1 HP 0.115000 1.0080 0 24626 DW 9 PET CE1 CAP -0.115000 12.0110 0 24627 DW 9 PET HE1 HP 0.115000 1.0080 0 24628 DW 9 PET CD2 CAP -0.115000 12.0110 0 24629 DW 9 PET HD2 HP 0.115000 1.0080 0 24630 DW 9 PET CE2 CAP -0.115000 12.0110 0 24631 DW 9 PET HE2 HP 0.115000 1.0080 0 24632 DW 9 PET CZ CAP 0.100000 12.0110 0 24633 DW 9 PET C2 CL 0.630000 12.0110 0 24634 DW 9 PET O21 OBL -0.520000 15.9990 0 24635 DW 9 PET O22 OSL -0.340000 15.9990 0 24636 DW 9 PET C4 CTL2 -0.050000 12.0110 0 24637 DW 9 PET H41 HAL2 0.090000 1.0080 0 24638 DW 9 PET H42 HAL2 0.090000 1.0080 0 24639 DX 1 PET C2 CD 0.750000 12.0110 0 24640 DX 1 PET O21 OB -0.550000 15.9990 0 24641 DX 1 PET O22 OH1 -0.610000 15.9990 0 24642 DX 1 PET CZ CAP -0.030000 12.0110 0 24643 DX 1 PET H22 H 0.440000 1.0080 0 24644 DX 1 PET CD1 CAP -0.115000 12.0110 0 24645 DX 1 PET HD1 HP 0.115000 1.0080 0 24646 DX 1 PET CE1 CAP -0.115000 12.0110 0 24647 DX 1 PET HE1 HP 0.115000 1.0080 0 24648 DX 1 PET CD2 CAP -0.115000 12.0110 0 24649 DX 1 PET HD2 HP 0.115000 1.0080 0 24650 DX 1 PET CE2 CAP -0.115000 12.0110 0 24651 DX 1 PET HE2 HP 0.115000 1.0080 0 24652 DX 1 PET CG CAP 0.100000 12.0110 0 24653 DX 1 PET C1 CL 0.630000 12.0110 0 24654 DX 1 PET O11 OBL -0.520000 15.9990 0 24655 DX 1 PET O12 OSL -0.340000 15.9990 0 24656 DX 1 PET C3 CTL2 -0.050000 12.0110 0 24657 DX 1 PET H31 HAL2 0.090000 1.0080 0 24658 DX 1 PET H32 HAL2 0.090000 1.0080 0 24659 DX 2 PET CD1 CAP -0.115000 12.0110 0 24660 DX 2 PET HD1 HP 0.115000 1.0080 0 24661 DX 2 PET CE1 CAP -0.115000 12.0110 0 24662 DX 2 PET HE1 HP 0.115000 1.0080 0 24663 DX 2 PET CD2 CAP -0.115000 12.0110 0 24664 DX 2 PET HD2 HP 0.115000 1.0080 0 24665 DX 2 PET CE2 CAP -0.115000 12.0110 0 24666 DX 2 PET HE2 HP 0.115000 1.0080 0 24667 DX 2 PET CG CAP 0.100000 12.0110 0 24668 DX 2 PET C1 CL 0.630000 12.0110 0 24669 DX 2 PET O11 OBL -0.520000 15.9990 0 24670 DX 2 PET O12 OSL -0.340000 15.9990 0 24671 DX 2 PET C3 CTL2 -0.050000 12.0110 0 24672 DX 2 PET H31 HAL2 0.090000 1.0080 0 24673 DX 2 PET H32 HAL2 0.090000 1.0080 0 24674 DX 2 PET CZ CAP 0.100000 12.0110 0 24675 DX 2 PET C2 CL 0.630000 12.0110 0 24676 DX 2 PET O21 OBL -0.520000 15.9990 0 24677 DX 2 PET O22 OSL -0.340000 15.9990 0 24678 DX 2 PET C4 CTL2 -0.050000 12.0110 0 24679 DX 2 PET H41 HAL2 0.090000 1.0080 0 24680 DX 2 PET H42 HAL2 0.090000 1.0080 0 24681 DX 3 PET CD1 CAP -0.115000 12.0110 0 24682 DX 3 PET HD1 HP 0.115000 1.0080 0 24683 DX 3 PET CE1 CAP -0.115000 12.0110 0 24684 DX 3 PET HE1 HP 0.115000 1.0080 0 24685 DX 3 PET CD2 CAP -0.115000 12.0110 0 24686 DX 3 PET HD2 HP 0.115000 1.0080 0 24687 DX 3 PET CE2 CAP -0.115000 12.0110 0 24688 DX 3 PET HE2 HP 0.115000 1.0080 0 24689 DX 3 PET CG CAP 0.100000 12.0110 0 24690 DX 3 PET C1 CL 0.630000 12.0110 0 24691 DX 3 PET O11 OBL -0.520000 15.9990 0 24692 DX 3 PET O12 OSL -0.340000 15.9990 0 24693 DX 3 PET C3 CTL2 -0.050000 12.0110 0 24694 DX 3 PET H31 HAL2 0.090000 1.0080 0 24695 DX 3 PET H32 HAL2 0.090000 1.0080 0 24696 DX 3 PET CZ CAP 0.100000 12.0110 0 24697 DX 3 PET C2 CL 0.630000 12.0110 0 24698 DX 3 PET O21 OBL -0.520000 15.9990 0 24699 DX 3 PET O22 OSL -0.340000 15.9990 0 24700 DX 3 PET C4 CTL2 -0.050000 12.0110 0 24701 DX 3 PET H41 HAL2 0.090000 1.0080 0 24702 DX 3 PET H42 HAL2 0.090000 1.0080 0 24703 DX 4 PET CD1 CAP -0.115000 12.0110 0 24704 DX 4 PET HD1 HP 0.115000 1.0080 0 24705 DX 4 PET CE1 CAP -0.115000 12.0110 0 24706 DX 4 PET HE1 HP 0.115000 1.0080 0 24707 DX 4 PET CD2 CAP -0.115000 12.0110 0 24708 DX 4 PET HD2 HP 0.115000 1.0080 0 24709 DX 4 PET CE2 CAP -0.115000 12.0110 0 24710 DX 4 PET HE2 HP 0.115000 1.0080 0 24711 DX 4 PET CG CAP 0.100000 12.0110 0 24712 DX 4 PET C1 CL 0.630000 12.0110 0 24713 DX 4 PET O11 OBL -0.520000 15.9990 0 24714 DX 4 PET O12 OSL -0.340000 15.9990 0 24715 DX 4 PET C3 CTL2 -0.050000 12.0110 0 24716 DX 4 PET H31 HAL2 0.090000 1.0080 0 24717 DX 4 PET H32 HAL2 0.090000 1.0080 0 24718 DX 4 PET CZ CAP 0.100000 12.0110 0 24719 DX 4 PET C2 CL 0.630000 12.0110 0 24720 DX 4 PET O21 OBL -0.520000 15.9990 0 24721 DX 4 PET O22 OSL -0.340000 15.9990 0 24722 DX 4 PET C4 CTL2 -0.050000 12.0110 0 24723 DX 4 PET H41 HAL2 0.090000 1.0080 0 24724 DX 4 PET H42 HAL2 0.090000 1.0080 0 24725 DX 5 PET CD1 CAP -0.115000 12.0110 0 24726 DX 5 PET HD1 HP 0.115000 1.0080 0 24727 DX 5 PET CE1 CAP -0.115000 12.0110 0 24728 DX 5 PET HE1 HP 0.115000 1.0080 0 24729 DX 5 PET CD2 CAP -0.115000 12.0110 0 24730 DX 5 PET HD2 HP 0.115000 1.0080 0 24731 DX 5 PET CE2 CAP -0.115000 12.0110 0 24732 DX 5 PET HE2 HP 0.115000 1.0080 0 24733 DX 5 PET CG CAP 0.100000 12.0110 0 24734 DX 5 PET C1 CL 0.630000 12.0110 0 24735 DX 5 PET O11 OBL -0.520000 15.9990 0 24736 DX 5 PET O12 OSL -0.340000 15.9990 0 24737 DX 5 PET C3 CTL2 -0.050000 12.0110 0 24738 DX 5 PET H31 HAL2 0.090000 1.0080 0 24739 DX 5 PET H32 HAL2 0.090000 1.0080 0 24740 DX 5 PET CZ CAP 0.100000 12.0110 0 24741 DX 5 PET C2 CL 0.630000 12.0110 0 24742 DX 5 PET O21 OBL -0.520000 15.9990 0 24743 DX 5 PET O22 OSL -0.340000 15.9990 0 24744 DX 5 PET C4 CTL2 -0.050000 12.0110 0 24745 DX 5 PET H41 HAL2 0.090000 1.0080 0 24746 DX 5 PET H42 HAL2 0.090000 1.0080 0 24747 DX 6 PET CD1 CAP -0.115000 12.0110 0 24748 DX 6 PET HD1 HP 0.115000 1.0080 0 24749 DX 6 PET CE1 CAP -0.115000 12.0110 0 24750 DX 6 PET HE1 HP 0.115000 1.0080 0 24751 DX 6 PET CD2 CAP -0.115000 12.0110 0 24752 DX 6 PET HD2 HP 0.115000 1.0080 0 24753 DX 6 PET CE2 CAP -0.115000 12.0110 0 24754 DX 6 PET HE2 HP 0.115000 1.0080 0 24755 DX 6 PET CG CAP 0.100000 12.0110 0 24756 DX 6 PET C1 CL 0.630000 12.0110 0 24757 DX 6 PET O11 OBL -0.520000 15.9990 0 24758 DX 6 PET O12 OSL -0.340000 15.9990 0 24759 DX 6 PET C3 CTL2 -0.050000 12.0110 0 24760 DX 6 PET H31 HAL2 0.090000 1.0080 0 24761 DX 6 PET H32 HAL2 0.090000 1.0080 0 24762 DX 6 PET CZ CAP 0.100000 12.0110 0 24763 DX 6 PET C2 CL 0.630000 12.0110 0 24764 DX 6 PET O21 OBL -0.520000 15.9990 0 24765 DX 6 PET O22 OSL -0.340000 15.9990 0 24766 DX 6 PET C4 CTL2 -0.050000 12.0110 0 24767 DX 6 PET H41 HAL2 0.090000 1.0080 0 24768 DX 6 PET H42 HAL2 0.090000 1.0080 0 24769 DX 7 PET CD1 CAP -0.115000 12.0110 0 24770 DX 7 PET HD1 HP 0.115000 1.0080 0 24771 DX 7 PET CE1 CAP -0.115000 12.0110 0 24772 DX 7 PET HE1 HP 0.115000 1.0080 0 24773 DX 7 PET CD2 CAP -0.115000 12.0110 0 24774 DX 7 PET HD2 HP 0.115000 1.0080 0 24775 DX 7 PET CE2 CAP -0.115000 12.0110 0 24776 DX 7 PET HE2 HP 0.115000 1.0080 0 24777 DX 7 PET CG CAP 0.100000 12.0110 0 24778 DX 7 PET C1 CL 0.630000 12.0110 0 24779 DX 7 PET O11 OBL -0.520000 15.9990 0 24780 DX 7 PET O12 OSL -0.340000 15.9990 0 24781 DX 7 PET C3 CTL2 -0.050000 12.0110 0 24782 DX 7 PET H31 HAL2 0.090000 1.0080 0 24783 DX 7 PET H32 HAL2 0.090000 1.0080 0 24784 DX 7 PET CZ CAP 0.100000 12.0110 0 24785 DX 7 PET C2 CL 0.630000 12.0110 0 24786 DX 7 PET O21 OBL -0.520000 15.9990 0 24787 DX 7 PET O22 OSL -0.340000 15.9990 0 24788 DX 7 PET C4 CTL2 -0.050000 12.0110 0 24789 DX 7 PET H41 HAL2 0.090000 1.0080 0 24790 DX 7 PET H42 HAL2 0.090000 1.0080 0 24791 DX 8 PET CD1 CAP -0.115000 12.0110 0 24792 DX 8 PET HD1 HP 0.115000 1.0080 0 24793 DX 8 PET CE1 CAP -0.115000 12.0110 0 24794 DX 8 PET HE1 HP 0.115000 1.0080 0 24795 DX 8 PET CD2 CAP -0.115000 12.0110 0 24796 DX 8 PET HD2 HP 0.115000 1.0080 0 24797 DX 8 PET CE2 CAP -0.115000 12.0110 0 24798 DX 8 PET HE2 HP 0.115000 1.0080 0 24799 DX 8 PET CG CAP 0.100000 12.0110 0 24800 DX 8 PET C1 CL 0.630000 12.0110 0 24801 DX 8 PET O11 OBL -0.520000 15.9990 0 24802 DX 8 PET O12 OSL -0.340000 15.9990 0 24803 DX 8 PET C3 CTL2 -0.050000 12.0110 0 24804 DX 8 PET H31 HAL2 0.090000 1.0080 0 24805 DX 8 PET H32 HAL2 0.090000 1.0080 0 24806 DX 8 PET CZ CAP 0.100000 12.0110 0 24807 DX 8 PET C2 CL 0.630000 12.0110 0 24808 DX 8 PET O21 OBL -0.520000 15.9990 0 24809 DX 8 PET O22 OSL -0.340000 15.9990 0 24810 DX 8 PET C4 CTL2 -0.050000 12.0110 0 24811 DX 8 PET H41 HAL2 0.090000 1.0080 0 24812 DX 8 PET H42 HAL2 0.090000 1.0080 0 24813 DX 9 PET C1 CD 0.750000 12.0110 0 24814 DX 9 PET O11 OB -0.550000 15.9990 0 24815 DX 9 PET O12 OH1 -0.610000 15.9990 0 24816 DX 9 PET CG CAP -0.030000 12.0110 0 24817 DX 9 PET H12 H 0.440000 1.0080 0 24818 DX 9 PET CD1 CAP -0.115000 12.0110 0 24819 DX 9 PET HD1 HP 0.115000 1.0080 0 24820 DX 9 PET CE1 CAP -0.115000 12.0110 0 24821 DX 9 PET HE1 HP 0.115000 1.0080 0 24822 DX 9 PET CD2 CAP -0.115000 12.0110 0 24823 DX 9 PET HD2 HP 0.115000 1.0080 0 24824 DX 9 PET CE2 CAP -0.115000 12.0110 0 24825 DX 9 PET HE2 HP 0.115000 1.0080 0 24826 DX 9 PET CZ CAP 0.100000 12.0110 0 24827 DX 9 PET C2 CL 0.630000 12.0110 0 24828 DX 9 PET O21 OBL -0.520000 15.9990 0 24829 DX 9 PET O22 OSL -0.340000 15.9990 0 24830 DX 9 PET C4 CTL2 -0.050000 12.0110 0 24831 DX 9 PET H41 HAL2 0.090000 1.0080 0 24832 DX 9 PET H42 HAL2 0.090000 1.0080 0 24833 DY 1 PET C2 CD 0.750000 12.0110 0 24834 DY 1 PET O21 OB -0.550000 15.9990 0 24835 DY 1 PET O22 OH1 -0.610000 15.9990 0 24836 DY 1 PET CZ CAP -0.030000 12.0110 0 24837 DY 1 PET H22 H 0.440000 1.0080 0 24838 DY 1 PET CD1 CAP -0.115000 12.0110 0 24839 DY 1 PET HD1 HP 0.115000 1.0080 0 24840 DY 1 PET CE1 CAP -0.115000 12.0110 0 24841 DY 1 PET HE1 HP 0.115000 1.0080 0 24842 DY 1 PET CD2 CAP -0.115000 12.0110 0 24843 DY 1 PET HD2 HP 0.115000 1.0080 0 24844 DY 1 PET CE2 CAP -0.115000 12.0110 0 24845 DY 1 PET HE2 HP 0.115000 1.0080 0 24846 DY 1 PET CG CAP 0.100000 12.0110 0 24847 DY 1 PET C1 CL 0.630000 12.0110 0 24848 DY 1 PET O11 OBL -0.520000 15.9990 0 24849 DY 1 PET O12 OSL -0.340000 15.9990 0 24850 DY 1 PET C3 CTL2 -0.050000 12.0110 0 24851 DY 1 PET H31 HAL2 0.090000 1.0080 0 24852 DY 1 PET H32 HAL2 0.090000 1.0080 0 24853 DY 2 PET CD1 CAP -0.115000 12.0110 0 24854 DY 2 PET HD1 HP 0.115000 1.0080 0 24855 DY 2 PET CE1 CAP -0.115000 12.0110 0 24856 DY 2 PET HE1 HP 0.115000 1.0080 0 24857 DY 2 PET CD2 CAP -0.115000 12.0110 0 24858 DY 2 PET HD2 HP 0.115000 1.0080 0 24859 DY 2 PET CE2 CAP -0.115000 12.0110 0 24860 DY 2 PET HE2 HP 0.115000 1.0080 0 24861 DY 2 PET CG CAP 0.100000 12.0110 0 24862 DY 2 PET C1 CL 0.630000 12.0110 0 24863 DY 2 PET O11 OBL -0.520000 15.9990 0 24864 DY 2 PET O12 OSL -0.340000 15.9990 0 24865 DY 2 PET C3 CTL2 -0.050000 12.0110 0 24866 DY 2 PET H31 HAL2 0.090000 1.0080 0 24867 DY 2 PET H32 HAL2 0.090000 1.0080 0 24868 DY 2 PET CZ CAP 0.100000 12.0110 0 24869 DY 2 PET C2 CL 0.630000 12.0110 0 24870 DY 2 PET O21 OBL -0.520000 15.9990 0 24871 DY 2 PET O22 OSL -0.340000 15.9990 0 24872 DY 2 PET C4 CTL2 -0.050000 12.0110 0 24873 DY 2 PET H41 HAL2 0.090000 1.0080 0 24874 DY 2 PET H42 HAL2 0.090000 1.0080 0 24875 DY 3 PET CD1 CAP -0.115000 12.0110 0 24876 DY 3 PET HD1 HP 0.115000 1.0080 0 24877 DY 3 PET CE1 CAP -0.115000 12.0110 0 24878 DY 3 PET HE1 HP 0.115000 1.0080 0 24879 DY 3 PET CD2 CAP -0.115000 12.0110 0 24880 DY 3 PET HD2 HP 0.115000 1.0080 0 24881 DY 3 PET CE2 CAP -0.115000 12.0110 0 24882 DY 3 PET HE2 HP 0.115000 1.0080 0 24883 DY 3 PET CG CAP 0.100000 12.0110 0 24884 DY 3 PET C1 CL 0.630000 12.0110 0 24885 DY 3 PET O11 OBL -0.520000 15.9990 0 24886 DY 3 PET O12 OSL -0.340000 15.9990 0 24887 DY 3 PET C3 CTL2 -0.050000 12.0110 0 24888 DY 3 PET H31 HAL2 0.090000 1.0080 0 24889 DY 3 PET H32 HAL2 0.090000 1.0080 0 24890 DY 3 PET CZ CAP 0.100000 12.0110 0 24891 DY 3 PET C2 CL 0.630000 12.0110 0 24892 DY 3 PET O21 OBL -0.520000 15.9990 0 24893 DY 3 PET O22 OSL -0.340000 15.9990 0 24894 DY 3 PET C4 CTL2 -0.050000 12.0110 0 24895 DY 3 PET H41 HAL2 0.090000 1.0080 0 24896 DY 3 PET H42 HAL2 0.090000 1.0080 0 24897 DY 4 PET CD1 CAP -0.115000 12.0110 0 24898 DY 4 PET HD1 HP 0.115000 1.0080 0 24899 DY 4 PET CE1 CAP -0.115000 12.0110 0 24900 DY 4 PET HE1 HP 0.115000 1.0080 0 24901 DY 4 PET CD2 CAP -0.115000 12.0110 0 24902 DY 4 PET HD2 HP 0.115000 1.0080 0 24903 DY 4 PET CE2 CAP -0.115000 12.0110 0 24904 DY 4 PET HE2 HP 0.115000 1.0080 0 24905 DY 4 PET CG CAP 0.100000 12.0110 0 24906 DY 4 PET C1 CL 0.630000 12.0110 0 24907 DY 4 PET O11 OBL -0.520000 15.9990 0 24908 DY 4 PET O12 OSL -0.340000 15.9990 0 24909 DY 4 PET C3 CTL2 -0.050000 12.0110 0 24910 DY 4 PET H31 HAL2 0.090000 1.0080 0 24911 DY 4 PET H32 HAL2 0.090000 1.0080 0 24912 DY 4 PET CZ CAP 0.100000 12.0110 0 24913 DY 4 PET C2 CL 0.630000 12.0110 0 24914 DY 4 PET O21 OBL -0.520000 15.9990 0 24915 DY 4 PET O22 OSL -0.340000 15.9990 0 24916 DY 4 PET C4 CTL2 -0.050000 12.0110 0 24917 DY 4 PET H41 HAL2 0.090000 1.0080 0 24918 DY 4 PET H42 HAL2 0.090000 1.0080 0 24919 DY 5 PET CD1 CAP -0.115000 12.0110 0 24920 DY 5 PET HD1 HP 0.115000 1.0080 0 24921 DY 5 PET CE1 CAP -0.115000 12.0110 0 24922 DY 5 PET HE1 HP 0.115000 1.0080 0 24923 DY 5 PET CD2 CAP -0.115000 12.0110 0 24924 DY 5 PET HD2 HP 0.115000 1.0080 0 24925 DY 5 PET CE2 CAP -0.115000 12.0110 0 24926 DY 5 PET HE2 HP 0.115000 1.0080 0 24927 DY 5 PET CG CAP 0.100000 12.0110 0 24928 DY 5 PET C1 CL 0.630000 12.0110 0 24929 DY 5 PET O11 OBL -0.520000 15.9990 0 24930 DY 5 PET O12 OSL -0.340000 15.9990 0 24931 DY 5 PET C3 CTL2 -0.050000 12.0110 0 24932 DY 5 PET H31 HAL2 0.090000 1.0080 0 24933 DY 5 PET H32 HAL2 0.090000 1.0080 0 24934 DY 5 PET CZ CAP 0.100000 12.0110 0 24935 DY 5 PET C2 CL 0.630000 12.0110 0 24936 DY 5 PET O21 OBL -0.520000 15.9990 0 24937 DY 5 PET O22 OSL -0.340000 15.9990 0 24938 DY 5 PET C4 CTL2 -0.050000 12.0110 0 24939 DY 5 PET H41 HAL2 0.090000 1.0080 0 24940 DY 5 PET H42 HAL2 0.090000 1.0080 0 24941 DY 6 PET CD1 CAP -0.115000 12.0110 0 24942 DY 6 PET HD1 HP 0.115000 1.0080 0 24943 DY 6 PET CE1 CAP -0.115000 12.0110 0 24944 DY 6 PET HE1 HP 0.115000 1.0080 0 24945 DY 6 PET CD2 CAP -0.115000 12.0110 0 24946 DY 6 PET HD2 HP 0.115000 1.0080 0 24947 DY 6 PET CE2 CAP -0.115000 12.0110 0 24948 DY 6 PET HE2 HP 0.115000 1.0080 0 24949 DY 6 PET CG CAP 0.100000 12.0110 0 24950 DY 6 PET C1 CL 0.630000 12.0110 0 24951 DY 6 PET O11 OBL -0.520000 15.9990 0 24952 DY 6 PET O12 OSL -0.340000 15.9990 0 24953 DY 6 PET C3 CTL2 -0.050000 12.0110 0 24954 DY 6 PET H31 HAL2 0.090000 1.0080 0 24955 DY 6 PET H32 HAL2 0.090000 1.0080 0 24956 DY 6 PET CZ CAP 0.100000 12.0110 0 24957 DY 6 PET C2 CL 0.630000 12.0110 0 24958 DY 6 PET O21 OBL -0.520000 15.9990 0 24959 DY 6 PET O22 OSL -0.340000 15.9990 0 24960 DY 6 PET C4 CTL2 -0.050000 12.0110 0 24961 DY 6 PET H41 HAL2 0.090000 1.0080 0 24962 DY 6 PET H42 HAL2 0.090000 1.0080 0 24963 DY 7 PET CD1 CAP -0.115000 12.0110 0 24964 DY 7 PET HD1 HP 0.115000 1.0080 0 24965 DY 7 PET CE1 CAP -0.115000 12.0110 0 24966 DY 7 PET HE1 HP 0.115000 1.0080 0 24967 DY 7 PET CD2 CAP -0.115000 12.0110 0 24968 DY 7 PET HD2 HP 0.115000 1.0080 0 24969 DY 7 PET CE2 CAP -0.115000 12.0110 0 24970 DY 7 PET HE2 HP 0.115000 1.0080 0 24971 DY 7 PET CG CAP 0.100000 12.0110 0 24972 DY 7 PET C1 CL 0.630000 12.0110 0 24973 DY 7 PET O11 OBL -0.520000 15.9990 0 24974 DY 7 PET O12 OSL -0.340000 15.9990 0 24975 DY 7 PET C3 CTL2 -0.050000 12.0110 0 24976 DY 7 PET H31 HAL2 0.090000 1.0080 0 24977 DY 7 PET H32 HAL2 0.090000 1.0080 0 24978 DY 7 PET CZ CAP 0.100000 12.0110 0 24979 DY 7 PET C2 CL 0.630000 12.0110 0 24980 DY 7 PET O21 OBL -0.520000 15.9990 0 24981 DY 7 PET O22 OSL -0.340000 15.9990 0 24982 DY 7 PET C4 CTL2 -0.050000 12.0110 0 24983 DY 7 PET H41 HAL2 0.090000 1.0080 0 24984 DY 7 PET H42 HAL2 0.090000 1.0080 0 24985 DY 8 PET CD1 CAP -0.115000 12.0110 0 24986 DY 8 PET HD1 HP 0.115000 1.0080 0 24987 DY 8 PET CE1 CAP -0.115000 12.0110 0 24988 DY 8 PET HE1 HP 0.115000 1.0080 0 24989 DY 8 PET CD2 CAP -0.115000 12.0110 0 24990 DY 8 PET HD2 HP 0.115000 1.0080 0 24991 DY 8 PET CE2 CAP -0.115000 12.0110 0 24992 DY 8 PET HE2 HP 0.115000 1.0080 0 24993 DY 8 PET CG CAP 0.100000 12.0110 0 24994 DY 8 PET C1 CL 0.630000 12.0110 0 24995 DY 8 PET O11 OBL -0.520000 15.9990 0 24996 DY 8 PET O12 OSL -0.340000 15.9990 0 24997 DY 8 PET C3 CTL2 -0.050000 12.0110 0 24998 DY 8 PET H31 HAL2 0.090000 1.0080 0 24999 DY 8 PET H32 HAL2 0.090000 1.0080 0 25000 DY 8 PET CZ CAP 0.100000 12.0110 0 25001 DY 8 PET C2 CL 0.630000 12.0110 0 25002 DY 8 PET O21 OBL -0.520000 15.9990 0 25003 DY 8 PET O22 OSL -0.340000 15.9990 0 25004 DY 8 PET C4 CTL2 -0.050000 12.0110 0 25005 DY 8 PET H41 HAL2 0.090000 1.0080 0 25006 DY 8 PET H42 HAL2 0.090000 1.0080 0 25007 DY 9 PET C1 CD 0.750000 12.0110 0 25008 DY 9 PET O11 OB -0.550000 15.9990 0 25009 DY 9 PET O12 OH1 -0.610000 15.9990 0 25010 DY 9 PET CG CAP -0.030000 12.0110 0 25011 DY 9 PET H12 H 0.440000 1.0080 0 25012 DY 9 PET CD1 CAP -0.115000 12.0110 0 25013 DY 9 PET HD1 HP 0.115000 1.0080 0 25014 DY 9 PET CE1 CAP -0.115000 12.0110 0 25015 DY 9 PET HE1 HP 0.115000 1.0080 0 25016 DY 9 PET CD2 CAP -0.115000 12.0110 0 25017 DY 9 PET HD2 HP 0.115000 1.0080 0 25018 DY 9 PET CE2 CAP -0.115000 12.0110 0 25019 DY 9 PET HE2 HP 0.115000 1.0080 0 25020 DY 9 PET CZ CAP 0.100000 12.0110 0 25021 DY 9 PET C2 CL 0.630000 12.0110 0 25022 DY 9 PET O21 OBL -0.520000 15.9990 0 25023 DY 9 PET O22 OSL -0.340000 15.9990 0 25024 DY 9 PET C4 CTL2 -0.050000 12.0110 0 25025 DY 9 PET H41 HAL2 0.090000 1.0080 0 25026 DY 9 PET H42 HAL2 0.090000 1.0080 0 25027 DZ 1 PET C2 CD 0.750000 12.0110 0 25028 DZ 1 PET O21 OB -0.550000 15.9990 0 25029 DZ 1 PET O22 OH1 -0.610000 15.9990 0 25030 DZ 1 PET CZ CAP -0.030000 12.0110 0 25031 DZ 1 PET H22 H 0.440000 1.0080 0 25032 DZ 1 PET CD1 CAP -0.115000 12.0110 0 25033 DZ 1 PET HD1 HP 0.115000 1.0080 0 25034 DZ 1 PET CE1 CAP -0.115000 12.0110 0 25035 DZ 1 PET HE1 HP 0.115000 1.0080 0 25036 DZ 1 PET CD2 CAP -0.115000 12.0110 0 25037 DZ 1 PET HD2 HP 0.115000 1.0080 0 25038 DZ 1 PET CE2 CAP -0.115000 12.0110 0 25039 DZ 1 PET HE2 HP 0.115000 1.0080 0 25040 DZ 1 PET CG CAP 0.100000 12.0110 0 25041 DZ 1 PET C1 CL 0.630000 12.0110 0 25042 DZ 1 PET O11 OBL -0.520000 15.9990 0 25043 DZ 1 PET O12 OSL -0.340000 15.9990 0 25044 DZ 1 PET C3 CTL2 -0.050000 12.0110 0 25045 DZ 1 PET H31 HAL2 0.090000 1.0080 0 25046 DZ 1 PET H32 HAL2 0.090000 1.0080 0 25047 DZ 2 PET CD1 CAP -0.115000 12.0110 0 25048 DZ 2 PET HD1 HP 0.115000 1.0080 0 25049 DZ 2 PET CE1 CAP -0.115000 12.0110 0 25050 DZ 2 PET HE1 HP 0.115000 1.0080 0 25051 DZ 2 PET CD2 CAP -0.115000 12.0110 0 25052 DZ 2 PET HD2 HP 0.115000 1.0080 0 25053 DZ 2 PET CE2 CAP -0.115000 12.0110 0 25054 DZ 2 PET HE2 HP 0.115000 1.0080 0 25055 DZ 2 PET CG CAP 0.100000 12.0110 0 25056 DZ 2 PET C1 CL 0.630000 12.0110 0 25057 DZ 2 PET O11 OBL -0.520000 15.9990 0 25058 DZ 2 PET O12 OSL -0.340000 15.9990 0 25059 DZ 2 PET C3 CTL2 -0.050000 12.0110 0 25060 DZ 2 PET H31 HAL2 0.090000 1.0080 0 25061 DZ 2 PET H32 HAL2 0.090000 1.0080 0 25062 DZ 2 PET CZ CAP 0.100000 12.0110 0 25063 DZ 2 PET C2 CL 0.630000 12.0110 0 25064 DZ 2 PET O21 OBL -0.520000 15.9990 0 25065 DZ 2 PET O22 OSL -0.340000 15.9990 0 25066 DZ 2 PET C4 CTL2 -0.050000 12.0110 0 25067 DZ 2 PET H41 HAL2 0.090000 1.0080 0 25068 DZ 2 PET H42 HAL2 0.090000 1.0080 0 25069 DZ 3 PET CD1 CAP -0.115000 12.0110 0 25070 DZ 3 PET HD1 HP 0.115000 1.0080 0 25071 DZ 3 PET CE1 CAP -0.115000 12.0110 0 25072 DZ 3 PET HE1 HP 0.115000 1.0080 0 25073 DZ 3 PET CD2 CAP -0.115000 12.0110 0 25074 DZ 3 PET HD2 HP 0.115000 1.0080 0 25075 DZ 3 PET CE2 CAP -0.115000 12.0110 0 25076 DZ 3 PET HE2 HP 0.115000 1.0080 0 25077 DZ 3 PET CG CAP 0.100000 12.0110 0 25078 DZ 3 PET C1 CL 0.630000 12.0110 0 25079 DZ 3 PET O11 OBL -0.520000 15.9990 0 25080 DZ 3 PET O12 OSL -0.340000 15.9990 0 25081 DZ 3 PET C3 CTL2 -0.050000 12.0110 0 25082 DZ 3 PET H31 HAL2 0.090000 1.0080 0 25083 DZ 3 PET H32 HAL2 0.090000 1.0080 0 25084 DZ 3 PET CZ CAP 0.100000 12.0110 0 25085 DZ 3 PET C2 CL 0.630000 12.0110 0 25086 DZ 3 PET O21 OBL -0.520000 15.9990 0 25087 DZ 3 PET O22 OSL -0.340000 15.9990 0 25088 DZ 3 PET C4 CTL2 -0.050000 12.0110 0 25089 DZ 3 PET H41 HAL2 0.090000 1.0080 0 25090 DZ 3 PET H42 HAL2 0.090000 1.0080 0 25091 DZ 4 PET CD1 CAP -0.115000 12.0110 0 25092 DZ 4 PET HD1 HP 0.115000 1.0080 0 25093 DZ 4 PET CE1 CAP -0.115000 12.0110 0 25094 DZ 4 PET HE1 HP 0.115000 1.0080 0 25095 DZ 4 PET CD2 CAP -0.115000 12.0110 0 25096 DZ 4 PET HD2 HP 0.115000 1.0080 0 25097 DZ 4 PET CE2 CAP -0.115000 12.0110 0 25098 DZ 4 PET HE2 HP 0.115000 1.0080 0 25099 DZ 4 PET CG CAP 0.100000 12.0110 0 25100 DZ 4 PET C1 CL 0.630000 12.0110 0 25101 DZ 4 PET O11 OBL -0.520000 15.9990 0 25102 DZ 4 PET O12 OSL -0.340000 15.9990 0 25103 DZ 4 PET C3 CTL2 -0.050000 12.0110 0 25104 DZ 4 PET H31 HAL2 0.090000 1.0080 0 25105 DZ 4 PET H32 HAL2 0.090000 1.0080 0 25106 DZ 4 PET CZ CAP 0.100000 12.0110 0 25107 DZ 4 PET C2 CL 0.630000 12.0110 0 25108 DZ 4 PET O21 OBL -0.520000 15.9990 0 25109 DZ 4 PET O22 OSL -0.340000 15.9990 0 25110 DZ 4 PET C4 CTL2 -0.050000 12.0110 0 25111 DZ 4 PET H41 HAL2 0.090000 1.0080 0 25112 DZ 4 PET H42 HAL2 0.090000 1.0080 0 25113 DZ 5 PET CD1 CAP -0.115000 12.0110 0 25114 DZ 5 PET HD1 HP 0.115000 1.0080 0 25115 DZ 5 PET CE1 CAP -0.115000 12.0110 0 25116 DZ 5 PET HE1 HP 0.115000 1.0080 0 25117 DZ 5 PET CD2 CAP -0.115000 12.0110 0 25118 DZ 5 PET HD2 HP 0.115000 1.0080 0 25119 DZ 5 PET CE2 CAP -0.115000 12.0110 0 25120 DZ 5 PET HE2 HP 0.115000 1.0080 0 25121 DZ 5 PET CG CAP 0.100000 12.0110 0 25122 DZ 5 PET C1 CL 0.630000 12.0110 0 25123 DZ 5 PET O11 OBL -0.520000 15.9990 0 25124 DZ 5 PET O12 OSL -0.340000 15.9990 0 25125 DZ 5 PET C3 CTL2 -0.050000 12.0110 0 25126 DZ 5 PET H31 HAL2 0.090000 1.0080 0 25127 DZ 5 PET H32 HAL2 0.090000 1.0080 0 25128 DZ 5 PET CZ CAP 0.100000 12.0110 0 25129 DZ 5 PET C2 CL 0.630000 12.0110 0 25130 DZ 5 PET O21 OBL -0.520000 15.9990 0 25131 DZ 5 PET O22 OSL -0.340000 15.9990 0 25132 DZ 5 PET C4 CTL2 -0.050000 12.0110 0 25133 DZ 5 PET H41 HAL2 0.090000 1.0080 0 25134 DZ 5 PET H42 HAL2 0.090000 1.0080 0 25135 DZ 6 PET CD1 CAP -0.115000 12.0110 0 25136 DZ 6 PET HD1 HP 0.115000 1.0080 0 25137 DZ 6 PET CE1 CAP -0.115000 12.0110 0 25138 DZ 6 PET HE1 HP 0.115000 1.0080 0 25139 DZ 6 PET CD2 CAP -0.115000 12.0110 0 25140 DZ 6 PET HD2 HP 0.115000 1.0080 0 25141 DZ 6 PET CE2 CAP -0.115000 12.0110 0 25142 DZ 6 PET HE2 HP 0.115000 1.0080 0 25143 DZ 6 PET CG CAP 0.100000 12.0110 0 25144 DZ 6 PET C1 CL 0.630000 12.0110 0 25145 DZ 6 PET O11 OBL -0.520000 15.9990 0 25146 DZ 6 PET O12 OSL -0.340000 15.9990 0 25147 DZ 6 PET C3 CTL2 -0.050000 12.0110 0 25148 DZ 6 PET H31 HAL2 0.090000 1.0080 0 25149 DZ 6 PET H32 HAL2 0.090000 1.0080 0 25150 DZ 6 PET CZ CAP 0.100000 12.0110 0 25151 DZ 6 PET C2 CL 0.630000 12.0110 0 25152 DZ 6 PET O21 OBL -0.520000 15.9990 0 25153 DZ 6 PET O22 OSL -0.340000 15.9990 0 25154 DZ 6 PET C4 CTL2 -0.050000 12.0110 0 25155 DZ 6 PET H41 HAL2 0.090000 1.0080 0 25156 DZ 6 PET H42 HAL2 0.090000 1.0080 0 25157 DZ 7 PET CD1 CAP -0.115000 12.0110 0 25158 DZ 7 PET HD1 HP 0.115000 1.0080 0 25159 DZ 7 PET CE1 CAP -0.115000 12.0110 0 25160 DZ 7 PET HE1 HP 0.115000 1.0080 0 25161 DZ 7 PET CD2 CAP -0.115000 12.0110 0 25162 DZ 7 PET HD2 HP 0.115000 1.0080 0 25163 DZ 7 PET CE2 CAP -0.115000 12.0110 0 25164 DZ 7 PET HE2 HP 0.115000 1.0080 0 25165 DZ 7 PET CG CAP 0.100000 12.0110 0 25166 DZ 7 PET C1 CL 0.630000 12.0110 0 25167 DZ 7 PET O11 OBL -0.520000 15.9990 0 25168 DZ 7 PET O12 OSL -0.340000 15.9990 0 25169 DZ 7 PET C3 CTL2 -0.050000 12.0110 0 25170 DZ 7 PET H31 HAL2 0.090000 1.0080 0 25171 DZ 7 PET H32 HAL2 0.090000 1.0080 0 25172 DZ 7 PET CZ CAP 0.100000 12.0110 0 25173 DZ 7 PET C2 CL 0.630000 12.0110 0 25174 DZ 7 PET O21 OBL -0.520000 15.9990 0 25175 DZ 7 PET O22 OSL -0.340000 15.9990 0 25176 DZ 7 PET C4 CTL2 -0.050000 12.0110 0 25177 DZ 7 PET H41 HAL2 0.090000 1.0080 0 25178 DZ 7 PET H42 HAL2 0.090000 1.0080 0 25179 DZ 8 PET CD1 CAP -0.115000 12.0110 0 25180 DZ 8 PET HD1 HP 0.115000 1.0080 0 25181 DZ 8 PET CE1 CAP -0.115000 12.0110 0 25182 DZ 8 PET HE1 HP 0.115000 1.0080 0 25183 DZ 8 PET CD2 CAP -0.115000 12.0110 0 25184 DZ 8 PET HD2 HP 0.115000 1.0080 0 25185 DZ 8 PET CE2 CAP -0.115000 12.0110 0 25186 DZ 8 PET HE2 HP 0.115000 1.0080 0 25187 DZ 8 PET CG CAP 0.100000 12.0110 0 25188 DZ 8 PET C1 CL 0.630000 12.0110 0 25189 DZ 8 PET O11 OBL -0.520000 15.9990 0 25190 DZ 8 PET O12 OSL -0.340000 15.9990 0 25191 DZ 8 PET C3 CTL2 -0.050000 12.0110 0 25192 DZ 8 PET H31 HAL2 0.090000 1.0080 0 25193 DZ 8 PET H32 HAL2 0.090000 1.0080 0 25194 DZ 8 PET CZ CAP 0.100000 12.0110 0 25195 DZ 8 PET C2 CL 0.630000 12.0110 0 25196 DZ 8 PET O21 OBL -0.520000 15.9990 0 25197 DZ 8 PET O22 OSL -0.340000 15.9990 0 25198 DZ 8 PET C4 CTL2 -0.050000 12.0110 0 25199 DZ 8 PET H41 HAL2 0.090000 1.0080 0 25200 DZ 8 PET H42 HAL2 0.090000 1.0080 0 25201 DZ 9 PET C1 CD 0.750000 12.0110 0 25202 DZ 9 PET O11 OB -0.550000 15.9990 0 25203 DZ 9 PET O12 OH1 -0.610000 15.9990 0 25204 DZ 9 PET CG CAP -0.030000 12.0110 0 25205 DZ 9 PET H12 H 0.440000 1.0080 0 25206 DZ 9 PET CD1 CAP -0.115000 12.0110 0 25207 DZ 9 PET HD1 HP 0.115000 1.0080 0 25208 DZ 9 PET CE1 CAP -0.115000 12.0110 0 25209 DZ 9 PET HE1 HP 0.115000 1.0080 0 25210 DZ 9 PET CD2 CAP -0.115000 12.0110 0 25211 DZ 9 PET HD2 HP 0.115000 1.0080 0 25212 DZ 9 PET CE2 CAP -0.115000 12.0110 0 25213 DZ 9 PET HE2 HP 0.115000 1.0080 0 25214 DZ 9 PET CZ CAP 0.100000 12.0110 0 25215 DZ 9 PET C2 CL 0.630000 12.0110 0 25216 DZ 9 PET O21 OBL -0.520000 15.9990 0 25217 DZ 9 PET O22 OSL -0.340000 15.9990 0 25218 DZ 9 PET C4 CTL2 -0.050000 12.0110 0 25219 DZ 9 PET H41 HAL2 0.090000 1.0080 0 25220 DZ 9 PET H42 HAL2 0.090000 1.0080 0 25221 EA 1 PET C2 CD 0.750000 12.0110 0 25222 EA 1 PET O21 OB -0.550000 15.9990 0 25223 EA 1 PET O22 OH1 -0.610000 15.9990 0 25224 EA 1 PET CZ CAP -0.030000 12.0110 0 25225 EA 1 PET H22 H 0.440000 1.0080 0 25226 EA 1 PET CD1 CAP -0.115000 12.0110 0 25227 EA 1 PET HD1 HP 0.115000 1.0080 0 25228 EA 1 PET CE1 CAP -0.115000 12.0110 0 25229 EA 1 PET HE1 HP 0.115000 1.0080 0 25230 EA 1 PET CD2 CAP -0.115000 12.0110 0 25231 EA 1 PET HD2 HP 0.115000 1.0080 0 25232 EA 1 PET CE2 CAP -0.115000 12.0110 0 25233 EA 1 PET HE2 HP 0.115000 1.0080 0 25234 EA 1 PET CG CAP 0.100000 12.0110 0 25235 EA 1 PET C1 CL 0.630000 12.0110 0 25236 EA 1 PET O11 OBL -0.520000 15.9990 0 25237 EA 1 PET O12 OSL -0.340000 15.9990 0 25238 EA 1 PET C3 CTL2 -0.050000 12.0110 0 25239 EA 1 PET H31 HAL2 0.090000 1.0080 0 25240 EA 1 PET H32 HAL2 0.090000 1.0080 0 25241 EA 2 PET CD1 CAP -0.115000 12.0110 0 25242 EA 2 PET HD1 HP 0.115000 1.0080 0 25243 EA 2 PET CE1 CAP -0.115000 12.0110 0 25244 EA 2 PET HE1 HP 0.115000 1.0080 0 25245 EA 2 PET CD2 CAP -0.115000 12.0110 0 25246 EA 2 PET HD2 HP 0.115000 1.0080 0 25247 EA 2 PET CE2 CAP -0.115000 12.0110 0 25248 EA 2 PET HE2 HP 0.115000 1.0080 0 25249 EA 2 PET CG CAP 0.100000 12.0110 0 25250 EA 2 PET C1 CL 0.630000 12.0110 0 25251 EA 2 PET O11 OBL -0.520000 15.9990 0 25252 EA 2 PET O12 OSL -0.340000 15.9990 0 25253 EA 2 PET C3 CTL2 -0.050000 12.0110 0 25254 EA 2 PET H31 HAL2 0.090000 1.0080 0 25255 EA 2 PET H32 HAL2 0.090000 1.0080 0 25256 EA 2 PET CZ CAP 0.100000 12.0110 0 25257 EA 2 PET C2 CL 0.630000 12.0110 0 25258 EA 2 PET O21 OBL -0.520000 15.9990 0 25259 EA 2 PET O22 OSL -0.340000 15.9990 0 25260 EA 2 PET C4 CTL2 -0.050000 12.0110 0 25261 EA 2 PET H41 HAL2 0.090000 1.0080 0 25262 EA 2 PET H42 HAL2 0.090000 1.0080 0 25263 EA 3 PET CD1 CAP -0.115000 12.0110 0 25264 EA 3 PET HD1 HP 0.115000 1.0080 0 25265 EA 3 PET CE1 CAP -0.115000 12.0110 0 25266 EA 3 PET HE1 HP 0.115000 1.0080 0 25267 EA 3 PET CD2 CAP -0.115000 12.0110 0 25268 EA 3 PET HD2 HP 0.115000 1.0080 0 25269 EA 3 PET CE2 CAP -0.115000 12.0110 0 25270 EA 3 PET HE2 HP 0.115000 1.0080 0 25271 EA 3 PET CG CAP 0.100000 12.0110 0 25272 EA 3 PET C1 CL 0.630000 12.0110 0 25273 EA 3 PET O11 OBL -0.520000 15.9990 0 25274 EA 3 PET O12 OSL -0.340000 15.9990 0 25275 EA 3 PET C3 CTL2 -0.050000 12.0110 0 25276 EA 3 PET H31 HAL2 0.090000 1.0080 0 25277 EA 3 PET H32 HAL2 0.090000 1.0080 0 25278 EA 3 PET CZ CAP 0.100000 12.0110 0 25279 EA 3 PET C2 CL 0.630000 12.0110 0 25280 EA 3 PET O21 OBL -0.520000 15.9990 0 25281 EA 3 PET O22 OSL -0.340000 15.9990 0 25282 EA 3 PET C4 CTL2 -0.050000 12.0110 0 25283 EA 3 PET H41 HAL2 0.090000 1.0080 0 25284 EA 3 PET H42 HAL2 0.090000 1.0080 0 25285 EA 4 PET CD1 CAP -0.115000 12.0110 0 25286 EA 4 PET HD1 HP 0.115000 1.0080 0 25287 EA 4 PET CE1 CAP -0.115000 12.0110 0 25288 EA 4 PET HE1 HP 0.115000 1.0080 0 25289 EA 4 PET CD2 CAP -0.115000 12.0110 0 25290 EA 4 PET HD2 HP 0.115000 1.0080 0 25291 EA 4 PET CE2 CAP -0.115000 12.0110 0 25292 EA 4 PET HE2 HP 0.115000 1.0080 0 25293 EA 4 PET CG CAP 0.100000 12.0110 0 25294 EA 4 PET C1 CL 0.630000 12.0110 0 25295 EA 4 PET O11 OBL -0.520000 15.9990 0 25296 EA 4 PET O12 OSL -0.340000 15.9990 0 25297 EA 4 PET C3 CTL2 -0.050000 12.0110 0 25298 EA 4 PET H31 HAL2 0.090000 1.0080 0 25299 EA 4 PET H32 HAL2 0.090000 1.0080 0 25300 EA 4 PET CZ CAP 0.100000 12.0110 0 25301 EA 4 PET C2 CL 0.630000 12.0110 0 25302 EA 4 PET O21 OBL -0.520000 15.9990 0 25303 EA 4 PET O22 OSL -0.340000 15.9990 0 25304 EA 4 PET C4 CTL2 -0.050000 12.0110 0 25305 EA 4 PET H41 HAL2 0.090000 1.0080 0 25306 EA 4 PET H42 HAL2 0.090000 1.0080 0 25307 EA 5 PET CD1 CAP -0.115000 12.0110 0 25308 EA 5 PET HD1 HP 0.115000 1.0080 0 25309 EA 5 PET CE1 CAP -0.115000 12.0110 0 25310 EA 5 PET HE1 HP 0.115000 1.0080 0 25311 EA 5 PET CD2 CAP -0.115000 12.0110 0 25312 EA 5 PET HD2 HP 0.115000 1.0080 0 25313 EA 5 PET CE2 CAP -0.115000 12.0110 0 25314 EA 5 PET HE2 HP 0.115000 1.0080 0 25315 EA 5 PET CG CAP 0.100000 12.0110 0 25316 EA 5 PET C1 CL 0.630000 12.0110 0 25317 EA 5 PET O11 OBL -0.520000 15.9990 0 25318 EA 5 PET O12 OSL -0.340000 15.9990 0 25319 EA 5 PET C3 CTL2 -0.050000 12.0110 0 25320 EA 5 PET H31 HAL2 0.090000 1.0080 0 25321 EA 5 PET H32 HAL2 0.090000 1.0080 0 25322 EA 5 PET CZ CAP 0.100000 12.0110 0 25323 EA 5 PET C2 CL 0.630000 12.0110 0 25324 EA 5 PET O21 OBL -0.520000 15.9990 0 25325 EA 5 PET O22 OSL -0.340000 15.9990 0 25326 EA 5 PET C4 CTL2 -0.050000 12.0110 0 25327 EA 5 PET H41 HAL2 0.090000 1.0080 0 25328 EA 5 PET H42 HAL2 0.090000 1.0080 0 25329 EA 6 PET CD1 CAP -0.115000 12.0110 0 25330 EA 6 PET HD1 HP 0.115000 1.0080 0 25331 EA 6 PET CE1 CAP -0.115000 12.0110 0 25332 EA 6 PET HE1 HP 0.115000 1.0080 0 25333 EA 6 PET CD2 CAP -0.115000 12.0110 0 25334 EA 6 PET HD2 HP 0.115000 1.0080 0 25335 EA 6 PET CE2 CAP -0.115000 12.0110 0 25336 EA 6 PET HE2 HP 0.115000 1.0080 0 25337 EA 6 PET CG CAP 0.100000 12.0110 0 25338 EA 6 PET C1 CL 0.630000 12.0110 0 25339 EA 6 PET O11 OBL -0.520000 15.9990 0 25340 EA 6 PET O12 OSL -0.340000 15.9990 0 25341 EA 6 PET C3 CTL2 -0.050000 12.0110 0 25342 EA 6 PET H31 HAL2 0.090000 1.0080 0 25343 EA 6 PET H32 HAL2 0.090000 1.0080 0 25344 EA 6 PET CZ CAP 0.100000 12.0110 0 25345 EA 6 PET C2 CL 0.630000 12.0110 0 25346 EA 6 PET O21 OBL -0.520000 15.9990 0 25347 EA 6 PET O22 OSL -0.340000 15.9990 0 25348 EA 6 PET C4 CTL2 -0.050000 12.0110 0 25349 EA 6 PET H41 HAL2 0.090000 1.0080 0 25350 EA 6 PET H42 HAL2 0.090000 1.0080 0 25351 EA 7 PET CD1 CAP -0.115000 12.0110 0 25352 EA 7 PET HD1 HP 0.115000 1.0080 0 25353 EA 7 PET CE1 CAP -0.115000 12.0110 0 25354 EA 7 PET HE1 HP 0.115000 1.0080 0 25355 EA 7 PET CD2 CAP -0.115000 12.0110 0 25356 EA 7 PET HD2 HP 0.115000 1.0080 0 25357 EA 7 PET CE2 CAP -0.115000 12.0110 0 25358 EA 7 PET HE2 HP 0.115000 1.0080 0 25359 EA 7 PET CG CAP 0.100000 12.0110 0 25360 EA 7 PET C1 CL 0.630000 12.0110 0 25361 EA 7 PET O11 OBL -0.520000 15.9990 0 25362 EA 7 PET O12 OSL -0.340000 15.9990 0 25363 EA 7 PET C3 CTL2 -0.050000 12.0110 0 25364 EA 7 PET H31 HAL2 0.090000 1.0080 0 25365 EA 7 PET H32 HAL2 0.090000 1.0080 0 25366 EA 7 PET CZ CAP 0.100000 12.0110 0 25367 EA 7 PET C2 CL 0.630000 12.0110 0 25368 EA 7 PET O21 OBL -0.520000 15.9990 0 25369 EA 7 PET O22 OSL -0.340000 15.9990 0 25370 EA 7 PET C4 CTL2 -0.050000 12.0110 0 25371 EA 7 PET H41 HAL2 0.090000 1.0080 0 25372 EA 7 PET H42 HAL2 0.090000 1.0080 0 25373 EA 8 PET CD1 CAP -0.115000 12.0110 0 25374 EA 8 PET HD1 HP 0.115000 1.0080 0 25375 EA 8 PET CE1 CAP -0.115000 12.0110 0 25376 EA 8 PET HE1 HP 0.115000 1.0080 0 25377 EA 8 PET CD2 CAP -0.115000 12.0110 0 25378 EA 8 PET HD2 HP 0.115000 1.0080 0 25379 EA 8 PET CE2 CAP -0.115000 12.0110 0 25380 EA 8 PET HE2 HP 0.115000 1.0080 0 25381 EA 8 PET CG CAP 0.100000 12.0110 0 25382 EA 8 PET C1 CL 0.630000 12.0110 0 25383 EA 8 PET O11 OBL -0.520000 15.9990 0 25384 EA 8 PET O12 OSL -0.340000 15.9990 0 25385 EA 8 PET C3 CTL2 -0.050000 12.0110 0 25386 EA 8 PET H31 HAL2 0.090000 1.0080 0 25387 EA 8 PET H32 HAL2 0.090000 1.0080 0 25388 EA 8 PET CZ CAP 0.100000 12.0110 0 25389 EA 8 PET C2 CL 0.630000 12.0110 0 25390 EA 8 PET O21 OBL -0.520000 15.9990 0 25391 EA 8 PET O22 OSL -0.340000 15.9990 0 25392 EA 8 PET C4 CTL2 -0.050000 12.0110 0 25393 EA 8 PET H41 HAL2 0.090000 1.0080 0 25394 EA 8 PET H42 HAL2 0.090000 1.0080 0 25395 EA 9 PET C1 CD 0.750000 12.0110 0 25396 EA 9 PET O11 OB -0.550000 15.9990 0 25397 EA 9 PET O12 OH1 -0.610000 15.9990 0 25398 EA 9 PET CG CAP -0.030000 12.0110 0 25399 EA 9 PET H12 H 0.440000 1.0080 0 25400 EA 9 PET CD1 CAP -0.115000 12.0110 0 25401 EA 9 PET HD1 HP 0.115000 1.0080 0 25402 EA 9 PET CE1 CAP -0.115000 12.0110 0 25403 EA 9 PET HE1 HP 0.115000 1.0080 0 25404 EA 9 PET CD2 CAP -0.115000 12.0110 0 25405 EA 9 PET HD2 HP 0.115000 1.0080 0 25406 EA 9 PET CE2 CAP -0.115000 12.0110 0 25407 EA 9 PET HE2 HP 0.115000 1.0080 0 25408 EA 9 PET CZ CAP 0.100000 12.0110 0 25409 EA 9 PET C2 CL 0.630000 12.0110 0 25410 EA 9 PET O21 OBL -0.520000 15.9990 0 25411 EA 9 PET O22 OSL -0.340000 15.9990 0 25412 EA 9 PET C4 CTL2 -0.050000 12.0110 0 25413 EA 9 PET H41 HAL2 0.090000 1.0080 0 25414 EA 9 PET H42 HAL2 0.090000 1.0080 0 25415 EB 1 PET C2 CD 0.750000 12.0110 0 25416 EB 1 PET O21 OB -0.550000 15.9990 0 25417 EB 1 PET O22 OH1 -0.610000 15.9990 0 25418 EB 1 PET CZ CAP -0.030000 12.0110 0 25419 EB 1 PET H22 H 0.440000 1.0080 0 25420 EB 1 PET CD1 CAP -0.115000 12.0110 0 25421 EB 1 PET HD1 HP 0.115000 1.0080 0 25422 EB 1 PET CE1 CAP -0.115000 12.0110 0 25423 EB 1 PET HE1 HP 0.115000 1.0080 0 25424 EB 1 PET CD2 CAP -0.115000 12.0110 0 25425 EB 1 PET HD2 HP 0.115000 1.0080 0 25426 EB 1 PET CE2 CAP -0.115000 12.0110 0 25427 EB 1 PET HE2 HP 0.115000 1.0080 0 25428 EB 1 PET CG CAP 0.100000 12.0110 0 25429 EB 1 PET C1 CL 0.630000 12.0110 0 25430 EB 1 PET O11 OBL -0.520000 15.9990 0 25431 EB 1 PET O12 OSL -0.340000 15.9990 0 25432 EB 1 PET C3 CTL2 -0.050000 12.0110 0 25433 EB 1 PET H31 HAL2 0.090000 1.0080 0 25434 EB 1 PET H32 HAL2 0.090000 1.0080 0 25435 EB 2 PET CD1 CAP -0.115000 12.0110 0 25436 EB 2 PET HD1 HP 0.115000 1.0080 0 25437 EB 2 PET CE1 CAP -0.115000 12.0110 0 25438 EB 2 PET HE1 HP 0.115000 1.0080 0 25439 EB 2 PET CD2 CAP -0.115000 12.0110 0 25440 EB 2 PET HD2 HP 0.115000 1.0080 0 25441 EB 2 PET CE2 CAP -0.115000 12.0110 0 25442 EB 2 PET HE2 HP 0.115000 1.0080 0 25443 EB 2 PET CG CAP 0.100000 12.0110 0 25444 EB 2 PET C1 CL 0.630000 12.0110 0 25445 EB 2 PET O11 OBL -0.520000 15.9990 0 25446 EB 2 PET O12 OSL -0.340000 15.9990 0 25447 EB 2 PET C3 CTL2 -0.050000 12.0110 0 25448 EB 2 PET H31 HAL2 0.090000 1.0080 0 25449 EB 2 PET H32 HAL2 0.090000 1.0080 0 25450 EB 2 PET CZ CAP 0.100000 12.0110 0 25451 EB 2 PET C2 CL 0.630000 12.0110 0 25452 EB 2 PET O21 OBL -0.520000 15.9990 0 25453 EB 2 PET O22 OSL -0.340000 15.9990 0 25454 EB 2 PET C4 CTL2 -0.050000 12.0110 0 25455 EB 2 PET H41 HAL2 0.090000 1.0080 0 25456 EB 2 PET H42 HAL2 0.090000 1.0080 0 25457 EB 3 PET CD1 CAP -0.115000 12.0110 0 25458 EB 3 PET HD1 HP 0.115000 1.0080 0 25459 EB 3 PET CE1 CAP -0.115000 12.0110 0 25460 EB 3 PET HE1 HP 0.115000 1.0080 0 25461 EB 3 PET CD2 CAP -0.115000 12.0110 0 25462 EB 3 PET HD2 HP 0.115000 1.0080 0 25463 EB 3 PET CE2 CAP -0.115000 12.0110 0 25464 EB 3 PET HE2 HP 0.115000 1.0080 0 25465 EB 3 PET CG CAP 0.100000 12.0110 0 25466 EB 3 PET C1 CL 0.630000 12.0110 0 25467 EB 3 PET O11 OBL -0.520000 15.9990 0 25468 EB 3 PET O12 OSL -0.340000 15.9990 0 25469 EB 3 PET C3 CTL2 -0.050000 12.0110 0 25470 EB 3 PET H31 HAL2 0.090000 1.0080 0 25471 EB 3 PET H32 HAL2 0.090000 1.0080 0 25472 EB 3 PET CZ CAP 0.100000 12.0110 0 25473 EB 3 PET C2 CL 0.630000 12.0110 0 25474 EB 3 PET O21 OBL -0.520000 15.9990 0 25475 EB 3 PET O22 OSL -0.340000 15.9990 0 25476 EB 3 PET C4 CTL2 -0.050000 12.0110 0 25477 EB 3 PET H41 HAL2 0.090000 1.0080 0 25478 EB 3 PET H42 HAL2 0.090000 1.0080 0 25479 EB 4 PET CD1 CAP -0.115000 12.0110 0 25480 EB 4 PET HD1 HP 0.115000 1.0080 0 25481 EB 4 PET CE1 CAP -0.115000 12.0110 0 25482 EB 4 PET HE1 HP 0.115000 1.0080 0 25483 EB 4 PET CD2 CAP -0.115000 12.0110 0 25484 EB 4 PET HD2 HP 0.115000 1.0080 0 25485 EB 4 PET CE2 CAP -0.115000 12.0110 0 25486 EB 4 PET HE2 HP 0.115000 1.0080 0 25487 EB 4 PET CG CAP 0.100000 12.0110 0 25488 EB 4 PET C1 CL 0.630000 12.0110 0 25489 EB 4 PET O11 OBL -0.520000 15.9990 0 25490 EB 4 PET O12 OSL -0.340000 15.9990 0 25491 EB 4 PET C3 CTL2 -0.050000 12.0110 0 25492 EB 4 PET H31 HAL2 0.090000 1.0080 0 25493 EB 4 PET H32 HAL2 0.090000 1.0080 0 25494 EB 4 PET CZ CAP 0.100000 12.0110 0 25495 EB 4 PET C2 CL 0.630000 12.0110 0 25496 EB 4 PET O21 OBL -0.520000 15.9990 0 25497 EB 4 PET O22 OSL -0.340000 15.9990 0 25498 EB 4 PET C4 CTL2 -0.050000 12.0110 0 25499 EB 4 PET H41 HAL2 0.090000 1.0080 0 25500 EB 4 PET H42 HAL2 0.090000 1.0080 0 25501 EB 5 PET CD1 CAP -0.115000 12.0110 0 25502 EB 5 PET HD1 HP 0.115000 1.0080 0 25503 EB 5 PET CE1 CAP -0.115000 12.0110 0 25504 EB 5 PET HE1 HP 0.115000 1.0080 0 25505 EB 5 PET CD2 CAP -0.115000 12.0110 0 25506 EB 5 PET HD2 HP 0.115000 1.0080 0 25507 EB 5 PET CE2 CAP -0.115000 12.0110 0 25508 EB 5 PET HE2 HP 0.115000 1.0080 0 25509 EB 5 PET CG CAP 0.100000 12.0110 0 25510 EB 5 PET C1 CL 0.630000 12.0110 0 25511 EB 5 PET O11 OBL -0.520000 15.9990 0 25512 EB 5 PET O12 OSL -0.340000 15.9990 0 25513 EB 5 PET C3 CTL2 -0.050000 12.0110 0 25514 EB 5 PET H31 HAL2 0.090000 1.0080 0 25515 EB 5 PET H32 HAL2 0.090000 1.0080 0 25516 EB 5 PET CZ CAP 0.100000 12.0110 0 25517 EB 5 PET C2 CL 0.630000 12.0110 0 25518 EB 5 PET O21 OBL -0.520000 15.9990 0 25519 EB 5 PET O22 OSL -0.340000 15.9990 0 25520 EB 5 PET C4 CTL2 -0.050000 12.0110 0 25521 EB 5 PET H41 HAL2 0.090000 1.0080 0 25522 EB 5 PET H42 HAL2 0.090000 1.0080 0 25523 EB 6 PET CD1 CAP -0.115000 12.0110 0 25524 EB 6 PET HD1 HP 0.115000 1.0080 0 25525 EB 6 PET CE1 CAP -0.115000 12.0110 0 25526 EB 6 PET HE1 HP 0.115000 1.0080 0 25527 EB 6 PET CD2 CAP -0.115000 12.0110 0 25528 EB 6 PET HD2 HP 0.115000 1.0080 0 25529 EB 6 PET CE2 CAP -0.115000 12.0110 0 25530 EB 6 PET HE2 HP 0.115000 1.0080 0 25531 EB 6 PET CG CAP 0.100000 12.0110 0 25532 EB 6 PET C1 CL 0.630000 12.0110 0 25533 EB 6 PET O11 OBL -0.520000 15.9990 0 25534 EB 6 PET O12 OSL -0.340000 15.9990 0 25535 EB 6 PET C3 CTL2 -0.050000 12.0110 0 25536 EB 6 PET H31 HAL2 0.090000 1.0080 0 25537 EB 6 PET H32 HAL2 0.090000 1.0080 0 25538 EB 6 PET CZ CAP 0.100000 12.0110 0 25539 EB 6 PET C2 CL 0.630000 12.0110 0 25540 EB 6 PET O21 OBL -0.520000 15.9990 0 25541 EB 6 PET O22 OSL -0.340000 15.9990 0 25542 EB 6 PET C4 CTL2 -0.050000 12.0110 0 25543 EB 6 PET H41 HAL2 0.090000 1.0080 0 25544 EB 6 PET H42 HAL2 0.090000 1.0080 0 25545 EB 7 PET CD1 CAP -0.115000 12.0110 0 25546 EB 7 PET HD1 HP 0.115000 1.0080 0 25547 EB 7 PET CE1 CAP -0.115000 12.0110 0 25548 EB 7 PET HE1 HP 0.115000 1.0080 0 25549 EB 7 PET CD2 CAP -0.115000 12.0110 0 25550 EB 7 PET HD2 HP 0.115000 1.0080 0 25551 EB 7 PET CE2 CAP -0.115000 12.0110 0 25552 EB 7 PET HE2 HP 0.115000 1.0080 0 25553 EB 7 PET CG CAP 0.100000 12.0110 0 25554 EB 7 PET C1 CL 0.630000 12.0110 0 25555 EB 7 PET O11 OBL -0.520000 15.9990 0 25556 EB 7 PET O12 OSL -0.340000 15.9990 0 25557 EB 7 PET C3 CTL2 -0.050000 12.0110 0 25558 EB 7 PET H31 HAL2 0.090000 1.0080 0 25559 EB 7 PET H32 HAL2 0.090000 1.0080 0 25560 EB 7 PET CZ CAP 0.100000 12.0110 0 25561 EB 7 PET C2 CL 0.630000 12.0110 0 25562 EB 7 PET O21 OBL -0.520000 15.9990 0 25563 EB 7 PET O22 OSL -0.340000 15.9990 0 25564 EB 7 PET C4 CTL2 -0.050000 12.0110 0 25565 EB 7 PET H41 HAL2 0.090000 1.0080 0 25566 EB 7 PET H42 HAL2 0.090000 1.0080 0 25567 EB 8 PET CD1 CAP -0.115000 12.0110 0 25568 EB 8 PET HD1 HP 0.115000 1.0080 0 25569 EB 8 PET CE1 CAP -0.115000 12.0110 0 25570 EB 8 PET HE1 HP 0.115000 1.0080 0 25571 EB 8 PET CD2 CAP -0.115000 12.0110 0 25572 EB 8 PET HD2 HP 0.115000 1.0080 0 25573 EB 8 PET CE2 CAP -0.115000 12.0110 0 25574 EB 8 PET HE2 HP 0.115000 1.0080 0 25575 EB 8 PET CG CAP 0.100000 12.0110 0 25576 EB 8 PET C1 CL 0.630000 12.0110 0 25577 EB 8 PET O11 OBL -0.520000 15.9990 0 25578 EB 8 PET O12 OSL -0.340000 15.9990 0 25579 EB 8 PET C3 CTL2 -0.050000 12.0110 0 25580 EB 8 PET H31 HAL2 0.090000 1.0080 0 25581 EB 8 PET H32 HAL2 0.090000 1.0080 0 25582 EB 8 PET CZ CAP 0.100000 12.0110 0 25583 EB 8 PET C2 CL 0.630000 12.0110 0 25584 EB 8 PET O21 OBL -0.520000 15.9990 0 25585 EB 8 PET O22 OSL -0.340000 15.9990 0 25586 EB 8 PET C4 CTL2 -0.050000 12.0110 0 25587 EB 8 PET H41 HAL2 0.090000 1.0080 0 25588 EB 8 PET H42 HAL2 0.090000 1.0080 0 25589 EB 9 PET C1 CD 0.750000 12.0110 0 25590 EB 9 PET O11 OB -0.550000 15.9990 0 25591 EB 9 PET O12 OH1 -0.610000 15.9990 0 25592 EB 9 PET CG CAP -0.030000 12.0110 0 25593 EB 9 PET H12 H 0.440000 1.0080 0 25594 EB 9 PET CD1 CAP -0.115000 12.0110 0 25595 EB 9 PET HD1 HP 0.115000 1.0080 0 25596 EB 9 PET CE1 CAP -0.115000 12.0110 0 25597 EB 9 PET HE1 HP 0.115000 1.0080 0 25598 EB 9 PET CD2 CAP -0.115000 12.0110 0 25599 EB 9 PET HD2 HP 0.115000 1.0080 0 25600 EB 9 PET CE2 CAP -0.115000 12.0110 0 25601 EB 9 PET HE2 HP 0.115000 1.0080 0 25602 EB 9 PET CZ CAP 0.100000 12.0110 0 25603 EB 9 PET C2 CL 0.630000 12.0110 0 25604 EB 9 PET O21 OBL -0.520000 15.9990 0 25605 EB 9 PET O22 OSL -0.340000 15.9990 0 25606 EB 9 PET C4 CTL2 -0.050000 12.0110 0 25607 EB 9 PET H41 HAL2 0.090000 1.0080 0 25608 EB 9 PET H42 HAL2 0.090000 1.0080 0 25609 EC 1 PET C2 CD 0.750000 12.0110 0 25610 EC 1 PET O21 OB -0.550000 15.9990 0 25611 EC 1 PET O22 OH1 -0.610000 15.9990 0 25612 EC 1 PET CZ CAP -0.030000 12.0110 0 25613 EC 1 PET H22 H 0.440000 1.0080 0 25614 EC 1 PET CD1 CAP -0.115000 12.0110 0 25615 EC 1 PET HD1 HP 0.115000 1.0080 0 25616 EC 1 PET CE1 CAP -0.115000 12.0110 0 25617 EC 1 PET HE1 HP 0.115000 1.0080 0 25618 EC 1 PET CD2 CAP -0.115000 12.0110 0 25619 EC 1 PET HD2 HP 0.115000 1.0080 0 25620 EC 1 PET CE2 CAP -0.115000 12.0110 0 25621 EC 1 PET HE2 HP 0.115000 1.0080 0 25622 EC 1 PET CG CAP 0.100000 12.0110 0 25623 EC 1 PET C1 CL 0.630000 12.0110 0 25624 EC 1 PET O11 OBL -0.520000 15.9990 0 25625 EC 1 PET O12 OSL -0.340000 15.9990 0 25626 EC 1 PET C3 CTL2 -0.050000 12.0110 0 25627 EC 1 PET H31 HAL2 0.090000 1.0080 0 25628 EC 1 PET H32 HAL2 0.090000 1.0080 0 25629 EC 2 PET CD1 CAP -0.115000 12.0110 0 25630 EC 2 PET HD1 HP 0.115000 1.0080 0 25631 EC 2 PET CE1 CAP -0.115000 12.0110 0 25632 EC 2 PET HE1 HP 0.115000 1.0080 0 25633 EC 2 PET CD2 CAP -0.115000 12.0110 0 25634 EC 2 PET HD2 HP 0.115000 1.0080 0 25635 EC 2 PET CE2 CAP -0.115000 12.0110 0 25636 EC 2 PET HE2 HP 0.115000 1.0080 0 25637 EC 2 PET CG CAP 0.100000 12.0110 0 25638 EC 2 PET C1 CL 0.630000 12.0110 0 25639 EC 2 PET O11 OBL -0.520000 15.9990 0 25640 EC 2 PET O12 OSL -0.340000 15.9990 0 25641 EC 2 PET C3 CTL2 -0.050000 12.0110 0 25642 EC 2 PET H31 HAL2 0.090000 1.0080 0 25643 EC 2 PET H32 HAL2 0.090000 1.0080 0 25644 EC 2 PET CZ CAP 0.100000 12.0110 0 25645 EC 2 PET C2 CL 0.630000 12.0110 0 25646 EC 2 PET O21 OBL -0.520000 15.9990 0 25647 EC 2 PET O22 OSL -0.340000 15.9990 0 25648 EC 2 PET C4 CTL2 -0.050000 12.0110 0 25649 EC 2 PET H41 HAL2 0.090000 1.0080 0 25650 EC 2 PET H42 HAL2 0.090000 1.0080 0 25651 EC 3 PET CD1 CAP -0.115000 12.0110 0 25652 EC 3 PET HD1 HP 0.115000 1.0080 0 25653 EC 3 PET CE1 CAP -0.115000 12.0110 0 25654 EC 3 PET HE1 HP 0.115000 1.0080 0 25655 EC 3 PET CD2 CAP -0.115000 12.0110 0 25656 EC 3 PET HD2 HP 0.115000 1.0080 0 25657 EC 3 PET CE2 CAP -0.115000 12.0110 0 25658 EC 3 PET HE2 HP 0.115000 1.0080 0 25659 EC 3 PET CG CAP 0.100000 12.0110 0 25660 EC 3 PET C1 CL 0.630000 12.0110 0 25661 EC 3 PET O11 OBL -0.520000 15.9990 0 25662 EC 3 PET O12 OSL -0.340000 15.9990 0 25663 EC 3 PET C3 CTL2 -0.050000 12.0110 0 25664 EC 3 PET H31 HAL2 0.090000 1.0080 0 25665 EC 3 PET H32 HAL2 0.090000 1.0080 0 25666 EC 3 PET CZ CAP 0.100000 12.0110 0 25667 EC 3 PET C2 CL 0.630000 12.0110 0 25668 EC 3 PET O21 OBL -0.520000 15.9990 0 25669 EC 3 PET O22 OSL -0.340000 15.9990 0 25670 EC 3 PET C4 CTL2 -0.050000 12.0110 0 25671 EC 3 PET H41 HAL2 0.090000 1.0080 0 25672 EC 3 PET H42 HAL2 0.090000 1.0080 0 25673 EC 4 PET CD1 CAP -0.115000 12.0110 0 25674 EC 4 PET HD1 HP 0.115000 1.0080 0 25675 EC 4 PET CE1 CAP -0.115000 12.0110 0 25676 EC 4 PET HE1 HP 0.115000 1.0080 0 25677 EC 4 PET CD2 CAP -0.115000 12.0110 0 25678 EC 4 PET HD2 HP 0.115000 1.0080 0 25679 EC 4 PET CE2 CAP -0.115000 12.0110 0 25680 EC 4 PET HE2 HP 0.115000 1.0080 0 25681 EC 4 PET CG CAP 0.100000 12.0110 0 25682 EC 4 PET C1 CL 0.630000 12.0110 0 25683 EC 4 PET O11 OBL -0.520000 15.9990 0 25684 EC 4 PET O12 OSL -0.340000 15.9990 0 25685 EC 4 PET C3 CTL2 -0.050000 12.0110 0 25686 EC 4 PET H31 HAL2 0.090000 1.0080 0 25687 EC 4 PET H32 HAL2 0.090000 1.0080 0 25688 EC 4 PET CZ CAP 0.100000 12.0110 0 25689 EC 4 PET C2 CL 0.630000 12.0110 0 25690 EC 4 PET O21 OBL -0.520000 15.9990 0 25691 EC 4 PET O22 OSL -0.340000 15.9990 0 25692 EC 4 PET C4 CTL2 -0.050000 12.0110 0 25693 EC 4 PET H41 HAL2 0.090000 1.0080 0 25694 EC 4 PET H42 HAL2 0.090000 1.0080 0 25695 EC 5 PET CD1 CAP -0.115000 12.0110 0 25696 EC 5 PET HD1 HP 0.115000 1.0080 0 25697 EC 5 PET CE1 CAP -0.115000 12.0110 0 25698 EC 5 PET HE1 HP 0.115000 1.0080 0 25699 EC 5 PET CD2 CAP -0.115000 12.0110 0 25700 EC 5 PET HD2 HP 0.115000 1.0080 0 25701 EC 5 PET CE2 CAP -0.115000 12.0110 0 25702 EC 5 PET HE2 HP 0.115000 1.0080 0 25703 EC 5 PET CG CAP 0.100000 12.0110 0 25704 EC 5 PET C1 CL 0.630000 12.0110 0 25705 EC 5 PET O11 OBL -0.520000 15.9990 0 25706 EC 5 PET O12 OSL -0.340000 15.9990 0 25707 EC 5 PET C3 CTL2 -0.050000 12.0110 0 25708 EC 5 PET H31 HAL2 0.090000 1.0080 0 25709 EC 5 PET H32 HAL2 0.090000 1.0080 0 25710 EC 5 PET CZ CAP 0.100000 12.0110 0 25711 EC 5 PET C2 CL 0.630000 12.0110 0 25712 EC 5 PET O21 OBL -0.520000 15.9990 0 25713 EC 5 PET O22 OSL -0.340000 15.9990 0 25714 EC 5 PET C4 CTL2 -0.050000 12.0110 0 25715 EC 5 PET H41 HAL2 0.090000 1.0080 0 25716 EC 5 PET H42 HAL2 0.090000 1.0080 0 25717 EC 6 PET CD1 CAP -0.115000 12.0110 0 25718 EC 6 PET HD1 HP 0.115000 1.0080 0 25719 EC 6 PET CE1 CAP -0.115000 12.0110 0 25720 EC 6 PET HE1 HP 0.115000 1.0080 0 25721 EC 6 PET CD2 CAP -0.115000 12.0110 0 25722 EC 6 PET HD2 HP 0.115000 1.0080 0 25723 EC 6 PET CE2 CAP -0.115000 12.0110 0 25724 EC 6 PET HE2 HP 0.115000 1.0080 0 25725 EC 6 PET CG CAP 0.100000 12.0110 0 25726 EC 6 PET C1 CL 0.630000 12.0110 0 25727 EC 6 PET O11 OBL -0.520000 15.9990 0 25728 EC 6 PET O12 OSL -0.340000 15.9990 0 25729 EC 6 PET C3 CTL2 -0.050000 12.0110 0 25730 EC 6 PET H31 HAL2 0.090000 1.0080 0 25731 EC 6 PET H32 HAL2 0.090000 1.0080 0 25732 EC 6 PET CZ CAP 0.100000 12.0110 0 25733 EC 6 PET C2 CL 0.630000 12.0110 0 25734 EC 6 PET O21 OBL -0.520000 15.9990 0 25735 EC 6 PET O22 OSL -0.340000 15.9990 0 25736 EC 6 PET C4 CTL2 -0.050000 12.0110 0 25737 EC 6 PET H41 HAL2 0.090000 1.0080 0 25738 EC 6 PET H42 HAL2 0.090000 1.0080 0 25739 EC 7 PET CD1 CAP -0.115000 12.0110 0 25740 EC 7 PET HD1 HP 0.115000 1.0080 0 25741 EC 7 PET CE1 CAP -0.115000 12.0110 0 25742 EC 7 PET HE1 HP 0.115000 1.0080 0 25743 EC 7 PET CD2 CAP -0.115000 12.0110 0 25744 EC 7 PET HD2 HP 0.115000 1.0080 0 25745 EC 7 PET CE2 CAP -0.115000 12.0110 0 25746 EC 7 PET HE2 HP 0.115000 1.0080 0 25747 EC 7 PET CG CAP 0.100000 12.0110 0 25748 EC 7 PET C1 CL 0.630000 12.0110 0 25749 EC 7 PET O11 OBL -0.520000 15.9990 0 25750 EC 7 PET O12 OSL -0.340000 15.9990 0 25751 EC 7 PET C3 CTL2 -0.050000 12.0110 0 25752 EC 7 PET H31 HAL2 0.090000 1.0080 0 25753 EC 7 PET H32 HAL2 0.090000 1.0080 0 25754 EC 7 PET CZ CAP 0.100000 12.0110 0 25755 EC 7 PET C2 CL 0.630000 12.0110 0 25756 EC 7 PET O21 OBL -0.520000 15.9990 0 25757 EC 7 PET O22 OSL -0.340000 15.9990 0 25758 EC 7 PET C4 CTL2 -0.050000 12.0110 0 25759 EC 7 PET H41 HAL2 0.090000 1.0080 0 25760 EC 7 PET H42 HAL2 0.090000 1.0080 0 25761 EC 8 PET CD1 CAP -0.115000 12.0110 0 25762 EC 8 PET HD1 HP 0.115000 1.0080 0 25763 EC 8 PET CE1 CAP -0.115000 12.0110 0 25764 EC 8 PET HE1 HP 0.115000 1.0080 0 25765 EC 8 PET CD2 CAP -0.115000 12.0110 0 25766 EC 8 PET HD2 HP 0.115000 1.0080 0 25767 EC 8 PET CE2 CAP -0.115000 12.0110 0 25768 EC 8 PET HE2 HP 0.115000 1.0080 0 25769 EC 8 PET CG CAP 0.100000 12.0110 0 25770 EC 8 PET C1 CL 0.630000 12.0110 0 25771 EC 8 PET O11 OBL -0.520000 15.9990 0 25772 EC 8 PET O12 OSL -0.340000 15.9990 0 25773 EC 8 PET C3 CTL2 -0.050000 12.0110 0 25774 EC 8 PET H31 HAL2 0.090000 1.0080 0 25775 EC 8 PET H32 HAL2 0.090000 1.0080 0 25776 EC 8 PET CZ CAP 0.100000 12.0110 0 25777 EC 8 PET C2 CL 0.630000 12.0110 0 25778 EC 8 PET O21 OBL -0.520000 15.9990 0 25779 EC 8 PET O22 OSL -0.340000 15.9990 0 25780 EC 8 PET C4 CTL2 -0.050000 12.0110 0 25781 EC 8 PET H41 HAL2 0.090000 1.0080 0 25782 EC 8 PET H42 HAL2 0.090000 1.0080 0 25783 EC 9 PET C1 CD 0.750000 12.0110 0 25784 EC 9 PET O11 OB -0.550000 15.9990 0 25785 EC 9 PET O12 OH1 -0.610000 15.9990 0 25786 EC 9 PET CG CAP -0.030000 12.0110 0 25787 EC 9 PET H12 H 0.440000 1.0080 0 25788 EC 9 PET CD1 CAP -0.115000 12.0110 0 25789 EC 9 PET HD1 HP 0.115000 1.0080 0 25790 EC 9 PET CE1 CAP -0.115000 12.0110 0 25791 EC 9 PET HE1 HP 0.115000 1.0080 0 25792 EC 9 PET CD2 CAP -0.115000 12.0110 0 25793 EC 9 PET HD2 HP 0.115000 1.0080 0 25794 EC 9 PET CE2 CAP -0.115000 12.0110 0 25795 EC 9 PET HE2 HP 0.115000 1.0080 0 25796 EC 9 PET CZ CAP 0.100000 12.0110 0 25797 EC 9 PET C2 CL 0.630000 12.0110 0 25798 EC 9 PET O21 OBL -0.520000 15.9990 0 25799 EC 9 PET O22 OSL -0.340000 15.9990 0 25800 EC 9 PET C4 CTL2 -0.050000 12.0110 0 25801 EC 9 PET H41 HAL2 0.090000 1.0080 0 25802 EC 9 PET H42 HAL2 0.090000 1.0080 0 25803 ED 1 PET C2 CD 0.750000 12.0110 0 25804 ED 1 PET O21 OB -0.550000 15.9990 0 25805 ED 1 PET O22 OH1 -0.610000 15.9990 0 25806 ED 1 PET CZ CAP -0.030000 12.0110 0 25807 ED 1 PET H22 H 0.440000 1.0080 0 25808 ED 1 PET CD1 CAP -0.115000 12.0110 0 25809 ED 1 PET HD1 HP 0.115000 1.0080 0 25810 ED 1 PET CE1 CAP -0.115000 12.0110 0 25811 ED 1 PET HE1 HP 0.115000 1.0080 0 25812 ED 1 PET CD2 CAP -0.115000 12.0110 0 25813 ED 1 PET HD2 HP 0.115000 1.0080 0 25814 ED 1 PET CE2 CAP -0.115000 12.0110 0 25815 ED 1 PET HE2 HP 0.115000 1.0080 0 25816 ED 1 PET CG CAP 0.100000 12.0110 0 25817 ED 1 PET C1 CL 0.630000 12.0110 0 25818 ED 1 PET O11 OBL -0.520000 15.9990 0 25819 ED 1 PET O12 OSL -0.340000 15.9990 0 25820 ED 1 PET C3 CTL2 -0.050000 12.0110 0 25821 ED 1 PET H31 HAL2 0.090000 1.0080 0 25822 ED 1 PET H32 HAL2 0.090000 1.0080 0 25823 ED 2 PET CD1 CAP -0.115000 12.0110 0 25824 ED 2 PET HD1 HP 0.115000 1.0080 0 25825 ED 2 PET CE1 CAP -0.115000 12.0110 0 25826 ED 2 PET HE1 HP 0.115000 1.0080 0 25827 ED 2 PET CD2 CAP -0.115000 12.0110 0 25828 ED 2 PET HD2 HP 0.115000 1.0080 0 25829 ED 2 PET CE2 CAP -0.115000 12.0110 0 25830 ED 2 PET HE2 HP 0.115000 1.0080 0 25831 ED 2 PET CG CAP 0.100000 12.0110 0 25832 ED 2 PET C1 CL 0.630000 12.0110 0 25833 ED 2 PET O11 OBL -0.520000 15.9990 0 25834 ED 2 PET O12 OSL -0.340000 15.9990 0 25835 ED 2 PET C3 CTL2 -0.050000 12.0110 0 25836 ED 2 PET H31 HAL2 0.090000 1.0080 0 25837 ED 2 PET H32 HAL2 0.090000 1.0080 0 25838 ED 2 PET CZ CAP 0.100000 12.0110 0 25839 ED 2 PET C2 CL 0.630000 12.0110 0 25840 ED 2 PET O21 OBL -0.520000 15.9990 0 25841 ED 2 PET O22 OSL -0.340000 15.9990 0 25842 ED 2 PET C4 CTL2 -0.050000 12.0110 0 25843 ED 2 PET H41 HAL2 0.090000 1.0080 0 25844 ED 2 PET H42 HAL2 0.090000 1.0080 0 25845 ED 3 PET CD1 CAP -0.115000 12.0110 0 25846 ED 3 PET HD1 HP 0.115000 1.0080 0 25847 ED 3 PET CE1 CAP -0.115000 12.0110 0 25848 ED 3 PET HE1 HP 0.115000 1.0080 0 25849 ED 3 PET CD2 CAP -0.115000 12.0110 0 25850 ED 3 PET HD2 HP 0.115000 1.0080 0 25851 ED 3 PET CE2 CAP -0.115000 12.0110 0 25852 ED 3 PET HE2 HP 0.115000 1.0080 0 25853 ED 3 PET CG CAP 0.100000 12.0110 0 25854 ED 3 PET C1 CL 0.630000 12.0110 0 25855 ED 3 PET O11 OBL -0.520000 15.9990 0 25856 ED 3 PET O12 OSL -0.340000 15.9990 0 25857 ED 3 PET C3 CTL2 -0.050000 12.0110 0 25858 ED 3 PET H31 HAL2 0.090000 1.0080 0 25859 ED 3 PET H32 HAL2 0.090000 1.0080 0 25860 ED 3 PET CZ CAP 0.100000 12.0110 0 25861 ED 3 PET C2 CL 0.630000 12.0110 0 25862 ED 3 PET O21 OBL -0.520000 15.9990 0 25863 ED 3 PET O22 OSL -0.340000 15.9990 0 25864 ED 3 PET C4 CTL2 -0.050000 12.0110 0 25865 ED 3 PET H41 HAL2 0.090000 1.0080 0 25866 ED 3 PET H42 HAL2 0.090000 1.0080 0 25867 ED 4 PET CD1 CAP -0.115000 12.0110 0 25868 ED 4 PET HD1 HP 0.115000 1.0080 0 25869 ED 4 PET CE1 CAP -0.115000 12.0110 0 25870 ED 4 PET HE1 HP 0.115000 1.0080 0 25871 ED 4 PET CD2 CAP -0.115000 12.0110 0 25872 ED 4 PET HD2 HP 0.115000 1.0080 0 25873 ED 4 PET CE2 CAP -0.115000 12.0110 0 25874 ED 4 PET HE2 HP 0.115000 1.0080 0 25875 ED 4 PET CG CAP 0.100000 12.0110 0 25876 ED 4 PET C1 CL 0.630000 12.0110 0 25877 ED 4 PET O11 OBL -0.520000 15.9990 0 25878 ED 4 PET O12 OSL -0.340000 15.9990 0 25879 ED 4 PET C3 CTL2 -0.050000 12.0110 0 25880 ED 4 PET H31 HAL2 0.090000 1.0080 0 25881 ED 4 PET H32 HAL2 0.090000 1.0080 0 25882 ED 4 PET CZ CAP 0.100000 12.0110 0 25883 ED 4 PET C2 CL 0.630000 12.0110 0 25884 ED 4 PET O21 OBL -0.520000 15.9990 0 25885 ED 4 PET O22 OSL -0.340000 15.9990 0 25886 ED 4 PET C4 CTL2 -0.050000 12.0110 0 25887 ED 4 PET H41 HAL2 0.090000 1.0080 0 25888 ED 4 PET H42 HAL2 0.090000 1.0080 0 25889 ED 5 PET CD1 CAP -0.115000 12.0110 0 25890 ED 5 PET HD1 HP 0.115000 1.0080 0 25891 ED 5 PET CE1 CAP -0.115000 12.0110 0 25892 ED 5 PET HE1 HP 0.115000 1.0080 0 25893 ED 5 PET CD2 CAP -0.115000 12.0110 0 25894 ED 5 PET HD2 HP 0.115000 1.0080 0 25895 ED 5 PET CE2 CAP -0.115000 12.0110 0 25896 ED 5 PET HE2 HP 0.115000 1.0080 0 25897 ED 5 PET CG CAP 0.100000 12.0110 0 25898 ED 5 PET C1 CL 0.630000 12.0110 0 25899 ED 5 PET O11 OBL -0.520000 15.9990 0 25900 ED 5 PET O12 OSL -0.340000 15.9990 0 25901 ED 5 PET C3 CTL2 -0.050000 12.0110 0 25902 ED 5 PET H31 HAL2 0.090000 1.0080 0 25903 ED 5 PET H32 HAL2 0.090000 1.0080 0 25904 ED 5 PET CZ CAP 0.100000 12.0110 0 25905 ED 5 PET C2 CL 0.630000 12.0110 0 25906 ED 5 PET O21 OBL -0.520000 15.9990 0 25907 ED 5 PET O22 OSL -0.340000 15.9990 0 25908 ED 5 PET C4 CTL2 -0.050000 12.0110 0 25909 ED 5 PET H41 HAL2 0.090000 1.0080 0 25910 ED 5 PET H42 HAL2 0.090000 1.0080 0 25911 ED 6 PET CD1 CAP -0.115000 12.0110 0 25912 ED 6 PET HD1 HP 0.115000 1.0080 0 25913 ED 6 PET CE1 CAP -0.115000 12.0110 0 25914 ED 6 PET HE1 HP 0.115000 1.0080 0 25915 ED 6 PET CD2 CAP -0.115000 12.0110 0 25916 ED 6 PET HD2 HP 0.115000 1.0080 0 25917 ED 6 PET CE2 CAP -0.115000 12.0110 0 25918 ED 6 PET HE2 HP 0.115000 1.0080 0 25919 ED 6 PET CG CAP 0.100000 12.0110 0 25920 ED 6 PET C1 CL 0.630000 12.0110 0 25921 ED 6 PET O11 OBL -0.520000 15.9990 0 25922 ED 6 PET O12 OSL -0.340000 15.9990 0 25923 ED 6 PET C3 CTL2 -0.050000 12.0110 0 25924 ED 6 PET H31 HAL2 0.090000 1.0080 0 25925 ED 6 PET H32 HAL2 0.090000 1.0080 0 25926 ED 6 PET CZ CAP 0.100000 12.0110 0 25927 ED 6 PET C2 CL 0.630000 12.0110 0 25928 ED 6 PET O21 OBL -0.520000 15.9990 0 25929 ED 6 PET O22 OSL -0.340000 15.9990 0 25930 ED 6 PET C4 CTL2 -0.050000 12.0110 0 25931 ED 6 PET H41 HAL2 0.090000 1.0080 0 25932 ED 6 PET H42 HAL2 0.090000 1.0080 0 25933 ED 7 PET CD1 CAP -0.115000 12.0110 0 25934 ED 7 PET HD1 HP 0.115000 1.0080 0 25935 ED 7 PET CE1 CAP -0.115000 12.0110 0 25936 ED 7 PET HE1 HP 0.115000 1.0080 0 25937 ED 7 PET CD2 CAP -0.115000 12.0110 0 25938 ED 7 PET HD2 HP 0.115000 1.0080 0 25939 ED 7 PET CE2 CAP -0.115000 12.0110 0 25940 ED 7 PET HE2 HP 0.115000 1.0080 0 25941 ED 7 PET CG CAP 0.100000 12.0110 0 25942 ED 7 PET C1 CL 0.630000 12.0110 0 25943 ED 7 PET O11 OBL -0.520000 15.9990 0 25944 ED 7 PET O12 OSL -0.340000 15.9990 0 25945 ED 7 PET C3 CTL2 -0.050000 12.0110 0 25946 ED 7 PET H31 HAL2 0.090000 1.0080 0 25947 ED 7 PET H32 HAL2 0.090000 1.0080 0 25948 ED 7 PET CZ CAP 0.100000 12.0110 0 25949 ED 7 PET C2 CL 0.630000 12.0110 0 25950 ED 7 PET O21 OBL -0.520000 15.9990 0 25951 ED 7 PET O22 OSL -0.340000 15.9990 0 25952 ED 7 PET C4 CTL2 -0.050000 12.0110 0 25953 ED 7 PET H41 HAL2 0.090000 1.0080 0 25954 ED 7 PET H42 HAL2 0.090000 1.0080 0 25955 ED 8 PET CD1 CAP -0.115000 12.0110 0 25956 ED 8 PET HD1 HP 0.115000 1.0080 0 25957 ED 8 PET CE1 CAP -0.115000 12.0110 0 25958 ED 8 PET HE1 HP 0.115000 1.0080 0 25959 ED 8 PET CD2 CAP -0.115000 12.0110 0 25960 ED 8 PET HD2 HP 0.115000 1.0080 0 25961 ED 8 PET CE2 CAP -0.115000 12.0110 0 25962 ED 8 PET HE2 HP 0.115000 1.0080 0 25963 ED 8 PET CG CAP 0.100000 12.0110 0 25964 ED 8 PET C1 CL 0.630000 12.0110 0 25965 ED 8 PET O11 OBL -0.520000 15.9990 0 25966 ED 8 PET O12 OSL -0.340000 15.9990 0 25967 ED 8 PET C3 CTL2 -0.050000 12.0110 0 25968 ED 8 PET H31 HAL2 0.090000 1.0080 0 25969 ED 8 PET H32 HAL2 0.090000 1.0080 0 25970 ED 8 PET CZ CAP 0.100000 12.0110 0 25971 ED 8 PET C2 CL 0.630000 12.0110 0 25972 ED 8 PET O21 OBL -0.520000 15.9990 0 25973 ED 8 PET O22 OSL -0.340000 15.9990 0 25974 ED 8 PET C4 CTL2 -0.050000 12.0110 0 25975 ED 8 PET H41 HAL2 0.090000 1.0080 0 25976 ED 8 PET H42 HAL2 0.090000 1.0080 0 25977 ED 9 PET C1 CD 0.750000 12.0110 0 25978 ED 9 PET O11 OB -0.550000 15.9990 0 25979 ED 9 PET O12 OH1 -0.610000 15.9990 0 25980 ED 9 PET CG CAP -0.030000 12.0110 0 25981 ED 9 PET H12 H 0.440000 1.0080 0 25982 ED 9 PET CD1 CAP -0.115000 12.0110 0 25983 ED 9 PET HD1 HP 0.115000 1.0080 0 25984 ED 9 PET CE1 CAP -0.115000 12.0110 0 25985 ED 9 PET HE1 HP 0.115000 1.0080 0 25986 ED 9 PET CD2 CAP -0.115000 12.0110 0 25987 ED 9 PET HD2 HP 0.115000 1.0080 0 25988 ED 9 PET CE2 CAP -0.115000 12.0110 0 25989 ED 9 PET HE2 HP 0.115000 1.0080 0 25990 ED 9 PET CZ CAP 0.100000 12.0110 0 25991 ED 9 PET C2 CL 0.630000 12.0110 0 25992 ED 9 PET O21 OBL -0.520000 15.9990 0 25993 ED 9 PET O22 OSL -0.340000 15.9990 0 25994 ED 9 PET C4 CTL2 -0.050000 12.0110 0 25995 ED 9 PET H41 HAL2 0.090000 1.0080 0 25996 ED 9 PET H42 HAL2 0.090000 1.0080 0 25997 EE 1 PET C2 CD 0.750000 12.0110 0 25998 EE 1 PET O21 OB -0.550000 15.9990 0 25999 EE 1 PET O22 OH1 -0.610000 15.9990 0 26000 EE 1 PET CZ CAP -0.030000 12.0110 0 26001 EE 1 PET H22 H 0.440000 1.0080 0 26002 EE 1 PET CD1 CAP -0.115000 12.0110 0 26003 EE 1 PET HD1 HP 0.115000 1.0080 0 26004 EE 1 PET CE1 CAP -0.115000 12.0110 0 26005 EE 1 PET HE1 HP 0.115000 1.0080 0 26006 EE 1 PET CD2 CAP -0.115000 12.0110 0 26007 EE 1 PET HD2 HP 0.115000 1.0080 0 26008 EE 1 PET CE2 CAP -0.115000 12.0110 0 26009 EE 1 PET HE2 HP 0.115000 1.0080 0 26010 EE 1 PET CG CAP 0.100000 12.0110 0 26011 EE 1 PET C1 CL 0.630000 12.0110 0 26012 EE 1 PET O11 OBL -0.520000 15.9990 0 26013 EE 1 PET O12 OSL -0.340000 15.9990 0 26014 EE 1 PET C3 CTL2 -0.050000 12.0110 0 26015 EE 1 PET H31 HAL2 0.090000 1.0080 0 26016 EE 1 PET H32 HAL2 0.090000 1.0080 0 26017 EE 2 PET CD1 CAP -0.115000 12.0110 0 26018 EE 2 PET HD1 HP 0.115000 1.0080 0 26019 EE 2 PET CE1 CAP -0.115000 12.0110 0 26020 EE 2 PET HE1 HP 0.115000 1.0080 0 26021 EE 2 PET CD2 CAP -0.115000 12.0110 0 26022 EE 2 PET HD2 HP 0.115000 1.0080 0 26023 EE 2 PET CE2 CAP -0.115000 12.0110 0 26024 EE 2 PET HE2 HP 0.115000 1.0080 0 26025 EE 2 PET CG CAP 0.100000 12.0110 0 26026 EE 2 PET C1 CL 0.630000 12.0110 0 26027 EE 2 PET O11 OBL -0.520000 15.9990 0 26028 EE 2 PET O12 OSL -0.340000 15.9990 0 26029 EE 2 PET C3 CTL2 -0.050000 12.0110 0 26030 EE 2 PET H31 HAL2 0.090000 1.0080 0 26031 EE 2 PET H32 HAL2 0.090000 1.0080 0 26032 EE 2 PET CZ CAP 0.100000 12.0110 0 26033 EE 2 PET C2 CL 0.630000 12.0110 0 26034 EE 2 PET O21 OBL -0.520000 15.9990 0 26035 EE 2 PET O22 OSL -0.340000 15.9990 0 26036 EE 2 PET C4 CTL2 -0.050000 12.0110 0 26037 EE 2 PET H41 HAL2 0.090000 1.0080 0 26038 EE 2 PET H42 HAL2 0.090000 1.0080 0 26039 EE 3 PET CD1 CAP -0.115000 12.0110 0 26040 EE 3 PET HD1 HP 0.115000 1.0080 0 26041 EE 3 PET CE1 CAP -0.115000 12.0110 0 26042 EE 3 PET HE1 HP 0.115000 1.0080 0 26043 EE 3 PET CD2 CAP -0.115000 12.0110 0 26044 EE 3 PET HD2 HP 0.115000 1.0080 0 26045 EE 3 PET CE2 CAP -0.115000 12.0110 0 26046 EE 3 PET HE2 HP 0.115000 1.0080 0 26047 EE 3 PET CG CAP 0.100000 12.0110 0 26048 EE 3 PET C1 CL 0.630000 12.0110 0 26049 EE 3 PET O11 OBL -0.520000 15.9990 0 26050 EE 3 PET O12 OSL -0.340000 15.9990 0 26051 EE 3 PET C3 CTL2 -0.050000 12.0110 0 26052 EE 3 PET H31 HAL2 0.090000 1.0080 0 26053 EE 3 PET H32 HAL2 0.090000 1.0080 0 26054 EE 3 PET CZ CAP 0.100000 12.0110 0 26055 EE 3 PET C2 CL 0.630000 12.0110 0 26056 EE 3 PET O21 OBL -0.520000 15.9990 0 26057 EE 3 PET O22 OSL -0.340000 15.9990 0 26058 EE 3 PET C4 CTL2 -0.050000 12.0110 0 26059 EE 3 PET H41 HAL2 0.090000 1.0080 0 26060 EE 3 PET H42 HAL2 0.090000 1.0080 0 26061 EE 4 PET CD1 CAP -0.115000 12.0110 0 26062 EE 4 PET HD1 HP 0.115000 1.0080 0 26063 EE 4 PET CE1 CAP -0.115000 12.0110 0 26064 EE 4 PET HE1 HP 0.115000 1.0080 0 26065 EE 4 PET CD2 CAP -0.115000 12.0110 0 26066 EE 4 PET HD2 HP 0.115000 1.0080 0 26067 EE 4 PET CE2 CAP -0.115000 12.0110 0 26068 EE 4 PET HE2 HP 0.115000 1.0080 0 26069 EE 4 PET CG CAP 0.100000 12.0110 0 26070 EE 4 PET C1 CL 0.630000 12.0110 0 26071 EE 4 PET O11 OBL -0.520000 15.9990 0 26072 EE 4 PET O12 OSL -0.340000 15.9990 0 26073 EE 4 PET C3 CTL2 -0.050000 12.0110 0 26074 EE 4 PET H31 HAL2 0.090000 1.0080 0 26075 EE 4 PET H32 HAL2 0.090000 1.0080 0 26076 EE 4 PET CZ CAP 0.100000 12.0110 0 26077 EE 4 PET C2 CL 0.630000 12.0110 0 26078 EE 4 PET O21 OBL -0.520000 15.9990 0 26079 EE 4 PET O22 OSL -0.340000 15.9990 0 26080 EE 4 PET C4 CTL2 -0.050000 12.0110 0 26081 EE 4 PET H41 HAL2 0.090000 1.0080 0 26082 EE 4 PET H42 HAL2 0.090000 1.0080 0 26083 EE 5 PET CD1 CAP -0.115000 12.0110 0 26084 EE 5 PET HD1 HP 0.115000 1.0080 0 26085 EE 5 PET CE1 CAP -0.115000 12.0110 0 26086 EE 5 PET HE1 HP 0.115000 1.0080 0 26087 EE 5 PET CD2 CAP -0.115000 12.0110 0 26088 EE 5 PET HD2 HP 0.115000 1.0080 0 26089 EE 5 PET CE2 CAP -0.115000 12.0110 0 26090 EE 5 PET HE2 HP 0.115000 1.0080 0 26091 EE 5 PET CG CAP 0.100000 12.0110 0 26092 EE 5 PET C1 CL 0.630000 12.0110 0 26093 EE 5 PET O11 OBL -0.520000 15.9990 0 26094 EE 5 PET O12 OSL -0.340000 15.9990 0 26095 EE 5 PET C3 CTL2 -0.050000 12.0110 0 26096 EE 5 PET H31 HAL2 0.090000 1.0080 0 26097 EE 5 PET H32 HAL2 0.090000 1.0080 0 26098 EE 5 PET CZ CAP 0.100000 12.0110 0 26099 EE 5 PET C2 CL 0.630000 12.0110 0 26100 EE 5 PET O21 OBL -0.520000 15.9990 0 26101 EE 5 PET O22 OSL -0.340000 15.9990 0 26102 EE 5 PET C4 CTL2 -0.050000 12.0110 0 26103 EE 5 PET H41 HAL2 0.090000 1.0080 0 26104 EE 5 PET H42 HAL2 0.090000 1.0080 0 26105 EE 6 PET CD1 CAP -0.115000 12.0110 0 26106 EE 6 PET HD1 HP 0.115000 1.0080 0 26107 EE 6 PET CE1 CAP -0.115000 12.0110 0 26108 EE 6 PET HE1 HP 0.115000 1.0080 0 26109 EE 6 PET CD2 CAP -0.115000 12.0110 0 26110 EE 6 PET HD2 HP 0.115000 1.0080 0 26111 EE 6 PET CE2 CAP -0.115000 12.0110 0 26112 EE 6 PET HE2 HP 0.115000 1.0080 0 26113 EE 6 PET CG CAP 0.100000 12.0110 0 26114 EE 6 PET C1 CL 0.630000 12.0110 0 26115 EE 6 PET O11 OBL -0.520000 15.9990 0 26116 EE 6 PET O12 OSL -0.340000 15.9990 0 26117 EE 6 PET C3 CTL2 -0.050000 12.0110 0 26118 EE 6 PET H31 HAL2 0.090000 1.0080 0 26119 EE 6 PET H32 HAL2 0.090000 1.0080 0 26120 EE 6 PET CZ CAP 0.100000 12.0110 0 26121 EE 6 PET C2 CL 0.630000 12.0110 0 26122 EE 6 PET O21 OBL -0.520000 15.9990 0 26123 EE 6 PET O22 OSL -0.340000 15.9990 0 26124 EE 6 PET C4 CTL2 -0.050000 12.0110 0 26125 EE 6 PET H41 HAL2 0.090000 1.0080 0 26126 EE 6 PET H42 HAL2 0.090000 1.0080 0 26127 EE 7 PET CD1 CAP -0.115000 12.0110 0 26128 EE 7 PET HD1 HP 0.115000 1.0080 0 26129 EE 7 PET CE1 CAP -0.115000 12.0110 0 26130 EE 7 PET HE1 HP 0.115000 1.0080 0 26131 EE 7 PET CD2 CAP -0.115000 12.0110 0 26132 EE 7 PET HD2 HP 0.115000 1.0080 0 26133 EE 7 PET CE2 CAP -0.115000 12.0110 0 26134 EE 7 PET HE2 HP 0.115000 1.0080 0 26135 EE 7 PET CG CAP 0.100000 12.0110 0 26136 EE 7 PET C1 CL 0.630000 12.0110 0 26137 EE 7 PET O11 OBL -0.520000 15.9990 0 26138 EE 7 PET O12 OSL -0.340000 15.9990 0 26139 EE 7 PET C3 CTL2 -0.050000 12.0110 0 26140 EE 7 PET H31 HAL2 0.090000 1.0080 0 26141 EE 7 PET H32 HAL2 0.090000 1.0080 0 26142 EE 7 PET CZ CAP 0.100000 12.0110 0 26143 EE 7 PET C2 CL 0.630000 12.0110 0 26144 EE 7 PET O21 OBL -0.520000 15.9990 0 26145 EE 7 PET O22 OSL -0.340000 15.9990 0 26146 EE 7 PET C4 CTL2 -0.050000 12.0110 0 26147 EE 7 PET H41 HAL2 0.090000 1.0080 0 26148 EE 7 PET H42 HAL2 0.090000 1.0080 0 26149 EE 8 PET CD1 CAP -0.115000 12.0110 0 26150 EE 8 PET HD1 HP 0.115000 1.0080 0 26151 EE 8 PET CE1 CAP -0.115000 12.0110 0 26152 EE 8 PET HE1 HP 0.115000 1.0080 0 26153 EE 8 PET CD2 CAP -0.115000 12.0110 0 26154 EE 8 PET HD2 HP 0.115000 1.0080 0 26155 EE 8 PET CE2 CAP -0.115000 12.0110 0 26156 EE 8 PET HE2 HP 0.115000 1.0080 0 26157 EE 8 PET CG CAP 0.100000 12.0110 0 26158 EE 8 PET C1 CL 0.630000 12.0110 0 26159 EE 8 PET O11 OBL -0.520000 15.9990 0 26160 EE 8 PET O12 OSL -0.340000 15.9990 0 26161 EE 8 PET C3 CTL2 -0.050000 12.0110 0 26162 EE 8 PET H31 HAL2 0.090000 1.0080 0 26163 EE 8 PET H32 HAL2 0.090000 1.0080 0 26164 EE 8 PET CZ CAP 0.100000 12.0110 0 26165 EE 8 PET C2 CL 0.630000 12.0110 0 26166 EE 8 PET O21 OBL -0.520000 15.9990 0 26167 EE 8 PET O22 OSL -0.340000 15.9990 0 26168 EE 8 PET C4 CTL2 -0.050000 12.0110 0 26169 EE 8 PET H41 HAL2 0.090000 1.0080 0 26170 EE 8 PET H42 HAL2 0.090000 1.0080 0 26171 EE 9 PET C1 CD 0.750000 12.0110 0 26172 EE 9 PET O11 OB -0.550000 15.9990 0 26173 EE 9 PET O12 OH1 -0.610000 15.9990 0 26174 EE 9 PET CG CAP -0.030000 12.0110 0 26175 EE 9 PET H12 H 0.440000 1.0080 0 26176 EE 9 PET CD1 CAP -0.115000 12.0110 0 26177 EE 9 PET HD1 HP 0.115000 1.0080 0 26178 EE 9 PET CE1 CAP -0.115000 12.0110 0 26179 EE 9 PET HE1 HP 0.115000 1.0080 0 26180 EE 9 PET CD2 CAP -0.115000 12.0110 0 26181 EE 9 PET HD2 HP 0.115000 1.0080 0 26182 EE 9 PET CE2 CAP -0.115000 12.0110 0 26183 EE 9 PET HE2 HP 0.115000 1.0080 0 26184 EE 9 PET CZ CAP 0.100000 12.0110 0 26185 EE 9 PET C2 CL 0.630000 12.0110 0 26186 EE 9 PET O21 OBL -0.520000 15.9990 0 26187 EE 9 PET O22 OSL -0.340000 15.9990 0 26188 EE 9 PET C4 CTL2 -0.050000 12.0110 0 26189 EE 9 PET H41 HAL2 0.090000 1.0080 0 26190 EE 9 PET H42 HAL2 0.090000 1.0080 0 26191 EF 1 PET C2 CD 0.750000 12.0110 0 26192 EF 1 PET O21 OB -0.550000 15.9990 0 26193 EF 1 PET O22 OH1 -0.610000 15.9990 0 26194 EF 1 PET CZ CAP -0.030000 12.0110 0 26195 EF 1 PET H22 H 0.440000 1.0080 0 26196 EF 1 PET CD1 CAP -0.115000 12.0110 0 26197 EF 1 PET HD1 HP 0.115000 1.0080 0 26198 EF 1 PET CE1 CAP -0.115000 12.0110 0 26199 EF 1 PET HE1 HP 0.115000 1.0080 0 26200 EF 1 PET CD2 CAP -0.115000 12.0110 0 26201 EF 1 PET HD2 HP 0.115000 1.0080 0 26202 EF 1 PET CE2 CAP -0.115000 12.0110 0 26203 EF 1 PET HE2 HP 0.115000 1.0080 0 26204 EF 1 PET CG CAP 0.100000 12.0110 0 26205 EF 1 PET C1 CL 0.630000 12.0110 0 26206 EF 1 PET O11 OBL -0.520000 15.9990 0 26207 EF 1 PET O12 OSL -0.340000 15.9990 0 26208 EF 1 PET C3 CTL2 -0.050000 12.0110 0 26209 EF 1 PET H31 HAL2 0.090000 1.0080 0 26210 EF 1 PET H32 HAL2 0.090000 1.0080 0 26211 EF 2 PET CD1 CAP -0.115000 12.0110 0 26212 EF 2 PET HD1 HP 0.115000 1.0080 0 26213 EF 2 PET CE1 CAP -0.115000 12.0110 0 26214 EF 2 PET HE1 HP 0.115000 1.0080 0 26215 EF 2 PET CD2 CAP -0.115000 12.0110 0 26216 EF 2 PET HD2 HP 0.115000 1.0080 0 26217 EF 2 PET CE2 CAP -0.115000 12.0110 0 26218 EF 2 PET HE2 HP 0.115000 1.0080 0 26219 EF 2 PET CG CAP 0.100000 12.0110 0 26220 EF 2 PET C1 CL 0.630000 12.0110 0 26221 EF 2 PET O11 OBL -0.520000 15.9990 0 26222 EF 2 PET O12 OSL -0.340000 15.9990 0 26223 EF 2 PET C3 CTL2 -0.050000 12.0110 0 26224 EF 2 PET H31 HAL2 0.090000 1.0080 0 26225 EF 2 PET H32 HAL2 0.090000 1.0080 0 26226 EF 2 PET CZ CAP 0.100000 12.0110 0 26227 EF 2 PET C2 CL 0.630000 12.0110 0 26228 EF 2 PET O21 OBL -0.520000 15.9990 0 26229 EF 2 PET O22 OSL -0.340000 15.9990 0 26230 EF 2 PET C4 CTL2 -0.050000 12.0110 0 26231 EF 2 PET H41 HAL2 0.090000 1.0080 0 26232 EF 2 PET H42 HAL2 0.090000 1.0080 0 26233 EF 3 PET CD1 CAP -0.115000 12.0110 0 26234 EF 3 PET HD1 HP 0.115000 1.0080 0 26235 EF 3 PET CE1 CAP -0.115000 12.0110 0 26236 EF 3 PET HE1 HP 0.115000 1.0080 0 26237 EF 3 PET CD2 CAP -0.115000 12.0110 0 26238 EF 3 PET HD2 HP 0.115000 1.0080 0 26239 EF 3 PET CE2 CAP -0.115000 12.0110 0 26240 EF 3 PET HE2 HP 0.115000 1.0080 0 26241 EF 3 PET CG CAP 0.100000 12.0110 0 26242 EF 3 PET C1 CL 0.630000 12.0110 0 26243 EF 3 PET O11 OBL -0.520000 15.9990 0 26244 EF 3 PET O12 OSL -0.340000 15.9990 0 26245 EF 3 PET C3 CTL2 -0.050000 12.0110 0 26246 EF 3 PET H31 HAL2 0.090000 1.0080 0 26247 EF 3 PET H32 HAL2 0.090000 1.0080 0 26248 EF 3 PET CZ CAP 0.100000 12.0110 0 26249 EF 3 PET C2 CL 0.630000 12.0110 0 26250 EF 3 PET O21 OBL -0.520000 15.9990 0 26251 EF 3 PET O22 OSL -0.340000 15.9990 0 26252 EF 3 PET C4 CTL2 -0.050000 12.0110 0 26253 EF 3 PET H41 HAL2 0.090000 1.0080 0 26254 EF 3 PET H42 HAL2 0.090000 1.0080 0 26255 EF 4 PET CD1 CAP -0.115000 12.0110 0 26256 EF 4 PET HD1 HP 0.115000 1.0080 0 26257 EF 4 PET CE1 CAP -0.115000 12.0110 0 26258 EF 4 PET HE1 HP 0.115000 1.0080 0 26259 EF 4 PET CD2 CAP -0.115000 12.0110 0 26260 EF 4 PET HD2 HP 0.115000 1.0080 0 26261 EF 4 PET CE2 CAP -0.115000 12.0110 0 26262 EF 4 PET HE2 HP 0.115000 1.0080 0 26263 EF 4 PET CG CAP 0.100000 12.0110 0 26264 EF 4 PET C1 CL 0.630000 12.0110 0 26265 EF 4 PET O11 OBL -0.520000 15.9990 0 26266 EF 4 PET O12 OSL -0.340000 15.9990 0 26267 EF 4 PET C3 CTL2 -0.050000 12.0110 0 26268 EF 4 PET H31 HAL2 0.090000 1.0080 0 26269 EF 4 PET H32 HAL2 0.090000 1.0080 0 26270 EF 4 PET CZ CAP 0.100000 12.0110 0 26271 EF 4 PET C2 CL 0.630000 12.0110 0 26272 EF 4 PET O21 OBL -0.520000 15.9990 0 26273 EF 4 PET O22 OSL -0.340000 15.9990 0 26274 EF 4 PET C4 CTL2 -0.050000 12.0110 0 26275 EF 4 PET H41 HAL2 0.090000 1.0080 0 26276 EF 4 PET H42 HAL2 0.090000 1.0080 0 26277 EF 5 PET CD1 CAP -0.115000 12.0110 0 26278 EF 5 PET HD1 HP 0.115000 1.0080 0 26279 EF 5 PET CE1 CAP -0.115000 12.0110 0 26280 EF 5 PET HE1 HP 0.115000 1.0080 0 26281 EF 5 PET CD2 CAP -0.115000 12.0110 0 26282 EF 5 PET HD2 HP 0.115000 1.0080 0 26283 EF 5 PET CE2 CAP -0.115000 12.0110 0 26284 EF 5 PET HE2 HP 0.115000 1.0080 0 26285 EF 5 PET CG CAP 0.100000 12.0110 0 26286 EF 5 PET C1 CL 0.630000 12.0110 0 26287 EF 5 PET O11 OBL -0.520000 15.9990 0 26288 EF 5 PET O12 OSL -0.340000 15.9990 0 26289 EF 5 PET C3 CTL2 -0.050000 12.0110 0 26290 EF 5 PET H31 HAL2 0.090000 1.0080 0 26291 EF 5 PET H32 HAL2 0.090000 1.0080 0 26292 EF 5 PET CZ CAP 0.100000 12.0110 0 26293 EF 5 PET C2 CL 0.630000 12.0110 0 26294 EF 5 PET O21 OBL -0.520000 15.9990 0 26295 EF 5 PET O22 OSL -0.340000 15.9990 0 26296 EF 5 PET C4 CTL2 -0.050000 12.0110 0 26297 EF 5 PET H41 HAL2 0.090000 1.0080 0 26298 EF 5 PET H42 HAL2 0.090000 1.0080 0 26299 EF 6 PET CD1 CAP -0.115000 12.0110 0 26300 EF 6 PET HD1 HP 0.115000 1.0080 0 26301 EF 6 PET CE1 CAP -0.115000 12.0110 0 26302 EF 6 PET HE1 HP 0.115000 1.0080 0 26303 EF 6 PET CD2 CAP -0.115000 12.0110 0 26304 EF 6 PET HD2 HP 0.115000 1.0080 0 26305 EF 6 PET CE2 CAP -0.115000 12.0110 0 26306 EF 6 PET HE2 HP 0.115000 1.0080 0 26307 EF 6 PET CG CAP 0.100000 12.0110 0 26308 EF 6 PET C1 CL 0.630000 12.0110 0 26309 EF 6 PET O11 OBL -0.520000 15.9990 0 26310 EF 6 PET O12 OSL -0.340000 15.9990 0 26311 EF 6 PET C3 CTL2 -0.050000 12.0110 0 26312 EF 6 PET H31 HAL2 0.090000 1.0080 0 26313 EF 6 PET H32 HAL2 0.090000 1.0080 0 26314 EF 6 PET CZ CAP 0.100000 12.0110 0 26315 EF 6 PET C2 CL 0.630000 12.0110 0 26316 EF 6 PET O21 OBL -0.520000 15.9990 0 26317 EF 6 PET O22 OSL -0.340000 15.9990 0 26318 EF 6 PET C4 CTL2 -0.050000 12.0110 0 26319 EF 6 PET H41 HAL2 0.090000 1.0080 0 26320 EF 6 PET H42 HAL2 0.090000 1.0080 0 26321 EF 7 PET CD1 CAP -0.115000 12.0110 0 26322 EF 7 PET HD1 HP 0.115000 1.0080 0 26323 EF 7 PET CE1 CAP -0.115000 12.0110 0 26324 EF 7 PET HE1 HP 0.115000 1.0080 0 26325 EF 7 PET CD2 CAP -0.115000 12.0110 0 26326 EF 7 PET HD2 HP 0.115000 1.0080 0 26327 EF 7 PET CE2 CAP -0.115000 12.0110 0 26328 EF 7 PET HE2 HP 0.115000 1.0080 0 26329 EF 7 PET CG CAP 0.100000 12.0110 0 26330 EF 7 PET C1 CL 0.630000 12.0110 0 26331 EF 7 PET O11 OBL -0.520000 15.9990 0 26332 EF 7 PET O12 OSL -0.340000 15.9990 0 26333 EF 7 PET C3 CTL2 -0.050000 12.0110 0 26334 EF 7 PET H31 HAL2 0.090000 1.0080 0 26335 EF 7 PET H32 HAL2 0.090000 1.0080 0 26336 EF 7 PET CZ CAP 0.100000 12.0110 0 26337 EF 7 PET C2 CL 0.630000 12.0110 0 26338 EF 7 PET O21 OBL -0.520000 15.9990 0 26339 EF 7 PET O22 OSL -0.340000 15.9990 0 26340 EF 7 PET C4 CTL2 -0.050000 12.0110 0 26341 EF 7 PET H41 HAL2 0.090000 1.0080 0 26342 EF 7 PET H42 HAL2 0.090000 1.0080 0 26343 EF 8 PET CD1 CAP -0.115000 12.0110 0 26344 EF 8 PET HD1 HP 0.115000 1.0080 0 26345 EF 8 PET CE1 CAP -0.115000 12.0110 0 26346 EF 8 PET HE1 HP 0.115000 1.0080 0 26347 EF 8 PET CD2 CAP -0.115000 12.0110 0 26348 EF 8 PET HD2 HP 0.115000 1.0080 0 26349 EF 8 PET CE2 CAP -0.115000 12.0110 0 26350 EF 8 PET HE2 HP 0.115000 1.0080 0 26351 EF 8 PET CG CAP 0.100000 12.0110 0 26352 EF 8 PET C1 CL 0.630000 12.0110 0 26353 EF 8 PET O11 OBL -0.520000 15.9990 0 26354 EF 8 PET O12 OSL -0.340000 15.9990 0 26355 EF 8 PET C3 CTL2 -0.050000 12.0110 0 26356 EF 8 PET H31 HAL2 0.090000 1.0080 0 26357 EF 8 PET H32 HAL2 0.090000 1.0080 0 26358 EF 8 PET CZ CAP 0.100000 12.0110 0 26359 EF 8 PET C2 CL 0.630000 12.0110 0 26360 EF 8 PET O21 OBL -0.520000 15.9990 0 26361 EF 8 PET O22 OSL -0.340000 15.9990 0 26362 EF 8 PET C4 CTL2 -0.050000 12.0110 0 26363 EF 8 PET H41 HAL2 0.090000 1.0080 0 26364 EF 8 PET H42 HAL2 0.090000 1.0080 0 26365 EF 9 PET C1 CD 0.750000 12.0110 0 26366 EF 9 PET O11 OB -0.550000 15.9990 0 26367 EF 9 PET O12 OH1 -0.610000 15.9990 0 26368 EF 9 PET CG CAP -0.030000 12.0110 0 26369 EF 9 PET H12 H 0.440000 1.0080 0 26370 EF 9 PET CD1 CAP -0.115000 12.0110 0 26371 EF 9 PET HD1 HP 0.115000 1.0080 0 26372 EF 9 PET CE1 CAP -0.115000 12.0110 0 26373 EF 9 PET HE1 HP 0.115000 1.0080 0 26374 EF 9 PET CD2 CAP -0.115000 12.0110 0 26375 EF 9 PET HD2 HP 0.115000 1.0080 0 26376 EF 9 PET CE2 CAP -0.115000 12.0110 0 26377 EF 9 PET HE2 HP 0.115000 1.0080 0 26378 EF 9 PET CZ CAP 0.100000 12.0110 0 26379 EF 9 PET C2 CL 0.630000 12.0110 0 26380 EF 9 PET O21 OBL -0.520000 15.9990 0 26381 EF 9 PET O22 OSL -0.340000 15.9990 0 26382 EF 9 PET C4 CTL2 -0.050000 12.0110 0 26383 EF 9 PET H41 HAL2 0.090000 1.0080 0 26384 EF 9 PET H42 HAL2 0.090000 1.0080 0 26385 EG 1 PET C2 CD 0.750000 12.0110 0 26386 EG 1 PET O21 OB -0.550000 15.9990 0 26387 EG 1 PET O22 OH1 -0.610000 15.9990 0 26388 EG 1 PET CZ CAP -0.030000 12.0110 0 26389 EG 1 PET H22 H 0.440000 1.0080 0 26390 EG 1 PET CD1 CAP -0.115000 12.0110 0 26391 EG 1 PET HD1 HP 0.115000 1.0080 0 26392 EG 1 PET CE1 CAP -0.115000 12.0110 0 26393 EG 1 PET HE1 HP 0.115000 1.0080 0 26394 EG 1 PET CD2 CAP -0.115000 12.0110 0 26395 EG 1 PET HD2 HP 0.115000 1.0080 0 26396 EG 1 PET CE2 CAP -0.115000 12.0110 0 26397 EG 1 PET HE2 HP 0.115000 1.0080 0 26398 EG 1 PET CG CAP 0.100000 12.0110 0 26399 EG 1 PET C1 CL 0.630000 12.0110 0 26400 EG 1 PET O11 OBL -0.520000 15.9990 0 26401 EG 1 PET O12 OSL -0.340000 15.9990 0 26402 EG 1 PET C3 CTL2 -0.050000 12.0110 0 26403 EG 1 PET H31 HAL2 0.090000 1.0080 0 26404 EG 1 PET H32 HAL2 0.090000 1.0080 0 26405 EG 2 PET CD1 CAP -0.115000 12.0110 0 26406 EG 2 PET HD1 HP 0.115000 1.0080 0 26407 EG 2 PET CE1 CAP -0.115000 12.0110 0 26408 EG 2 PET HE1 HP 0.115000 1.0080 0 26409 EG 2 PET CD2 CAP -0.115000 12.0110 0 26410 EG 2 PET HD2 HP 0.115000 1.0080 0 26411 EG 2 PET CE2 CAP -0.115000 12.0110 0 26412 EG 2 PET HE2 HP 0.115000 1.0080 0 26413 EG 2 PET CG CAP 0.100000 12.0110 0 26414 EG 2 PET C1 CL 0.630000 12.0110 0 26415 EG 2 PET O11 OBL -0.520000 15.9990 0 26416 EG 2 PET O12 OSL -0.340000 15.9990 0 26417 EG 2 PET C3 CTL2 -0.050000 12.0110 0 26418 EG 2 PET H31 HAL2 0.090000 1.0080 0 26419 EG 2 PET H32 HAL2 0.090000 1.0080 0 26420 EG 2 PET CZ CAP 0.100000 12.0110 0 26421 EG 2 PET C2 CL 0.630000 12.0110 0 26422 EG 2 PET O21 OBL -0.520000 15.9990 0 26423 EG 2 PET O22 OSL -0.340000 15.9990 0 26424 EG 2 PET C4 CTL2 -0.050000 12.0110 0 26425 EG 2 PET H41 HAL2 0.090000 1.0080 0 26426 EG 2 PET H42 HAL2 0.090000 1.0080 0 26427 EG 3 PET CD1 CAP -0.115000 12.0110 0 26428 EG 3 PET HD1 HP 0.115000 1.0080 0 26429 EG 3 PET CE1 CAP -0.115000 12.0110 0 26430 EG 3 PET HE1 HP 0.115000 1.0080 0 26431 EG 3 PET CD2 CAP -0.115000 12.0110 0 26432 EG 3 PET HD2 HP 0.115000 1.0080 0 26433 EG 3 PET CE2 CAP -0.115000 12.0110 0 26434 EG 3 PET HE2 HP 0.115000 1.0080 0 26435 EG 3 PET CG CAP 0.100000 12.0110 0 26436 EG 3 PET C1 CL 0.630000 12.0110 0 26437 EG 3 PET O11 OBL -0.520000 15.9990 0 26438 EG 3 PET O12 OSL -0.340000 15.9990 0 26439 EG 3 PET C3 CTL2 -0.050000 12.0110 0 26440 EG 3 PET H31 HAL2 0.090000 1.0080 0 26441 EG 3 PET H32 HAL2 0.090000 1.0080 0 26442 EG 3 PET CZ CAP 0.100000 12.0110 0 26443 EG 3 PET C2 CL 0.630000 12.0110 0 26444 EG 3 PET O21 OBL -0.520000 15.9990 0 26445 EG 3 PET O22 OSL -0.340000 15.9990 0 26446 EG 3 PET C4 CTL2 -0.050000 12.0110 0 26447 EG 3 PET H41 HAL2 0.090000 1.0080 0 26448 EG 3 PET H42 HAL2 0.090000 1.0080 0 26449 EG 4 PET CD1 CAP -0.115000 12.0110 0 26450 EG 4 PET HD1 HP 0.115000 1.0080 0 26451 EG 4 PET CE1 CAP -0.115000 12.0110 0 26452 EG 4 PET HE1 HP 0.115000 1.0080 0 26453 EG 4 PET CD2 CAP -0.115000 12.0110 0 26454 EG 4 PET HD2 HP 0.115000 1.0080 0 26455 EG 4 PET CE2 CAP -0.115000 12.0110 0 26456 EG 4 PET HE2 HP 0.115000 1.0080 0 26457 EG 4 PET CG CAP 0.100000 12.0110 0 26458 EG 4 PET C1 CL 0.630000 12.0110 0 26459 EG 4 PET O11 OBL -0.520000 15.9990 0 26460 EG 4 PET O12 OSL -0.340000 15.9990 0 26461 EG 4 PET C3 CTL2 -0.050000 12.0110 0 26462 EG 4 PET H31 HAL2 0.090000 1.0080 0 26463 EG 4 PET H32 HAL2 0.090000 1.0080 0 26464 EG 4 PET CZ CAP 0.100000 12.0110 0 26465 EG 4 PET C2 CL 0.630000 12.0110 0 26466 EG 4 PET O21 OBL -0.520000 15.9990 0 26467 EG 4 PET O22 OSL -0.340000 15.9990 0 26468 EG 4 PET C4 CTL2 -0.050000 12.0110 0 26469 EG 4 PET H41 HAL2 0.090000 1.0080 0 26470 EG 4 PET H42 HAL2 0.090000 1.0080 0 26471 EG 5 PET CD1 CAP -0.115000 12.0110 0 26472 EG 5 PET HD1 HP 0.115000 1.0080 0 26473 EG 5 PET CE1 CAP -0.115000 12.0110 0 26474 EG 5 PET HE1 HP 0.115000 1.0080 0 26475 EG 5 PET CD2 CAP -0.115000 12.0110 0 26476 EG 5 PET HD2 HP 0.115000 1.0080 0 26477 EG 5 PET CE2 CAP -0.115000 12.0110 0 26478 EG 5 PET HE2 HP 0.115000 1.0080 0 26479 EG 5 PET CG CAP 0.100000 12.0110 0 26480 EG 5 PET C1 CL 0.630000 12.0110 0 26481 EG 5 PET O11 OBL -0.520000 15.9990 0 26482 EG 5 PET O12 OSL -0.340000 15.9990 0 26483 EG 5 PET C3 CTL2 -0.050000 12.0110 0 26484 EG 5 PET H31 HAL2 0.090000 1.0080 0 26485 EG 5 PET H32 HAL2 0.090000 1.0080 0 26486 EG 5 PET CZ CAP 0.100000 12.0110 0 26487 EG 5 PET C2 CL 0.630000 12.0110 0 26488 EG 5 PET O21 OBL -0.520000 15.9990 0 26489 EG 5 PET O22 OSL -0.340000 15.9990 0 26490 EG 5 PET C4 CTL2 -0.050000 12.0110 0 26491 EG 5 PET H41 HAL2 0.090000 1.0080 0 26492 EG 5 PET H42 HAL2 0.090000 1.0080 0 26493 EG 6 PET CD1 CAP -0.115000 12.0110 0 26494 EG 6 PET HD1 HP 0.115000 1.0080 0 26495 EG 6 PET CE1 CAP -0.115000 12.0110 0 26496 EG 6 PET HE1 HP 0.115000 1.0080 0 26497 EG 6 PET CD2 CAP -0.115000 12.0110 0 26498 EG 6 PET HD2 HP 0.115000 1.0080 0 26499 EG 6 PET CE2 CAP -0.115000 12.0110 0 26500 EG 6 PET HE2 HP 0.115000 1.0080 0 26501 EG 6 PET CG CAP 0.100000 12.0110 0 26502 EG 6 PET C1 CL 0.630000 12.0110 0 26503 EG 6 PET O11 OBL -0.520000 15.9990 0 26504 EG 6 PET O12 OSL -0.340000 15.9990 0 26505 EG 6 PET C3 CTL2 -0.050000 12.0110 0 26506 EG 6 PET H31 HAL2 0.090000 1.0080 0 26507 EG 6 PET H32 HAL2 0.090000 1.0080 0 26508 EG 6 PET CZ CAP 0.100000 12.0110 0 26509 EG 6 PET C2 CL 0.630000 12.0110 0 26510 EG 6 PET O21 OBL -0.520000 15.9990 0 26511 EG 6 PET O22 OSL -0.340000 15.9990 0 26512 EG 6 PET C4 CTL2 -0.050000 12.0110 0 26513 EG 6 PET H41 HAL2 0.090000 1.0080 0 26514 EG 6 PET H42 HAL2 0.090000 1.0080 0 26515 EG 7 PET CD1 CAP -0.115000 12.0110 0 26516 EG 7 PET HD1 HP 0.115000 1.0080 0 26517 EG 7 PET CE1 CAP -0.115000 12.0110 0 26518 EG 7 PET HE1 HP 0.115000 1.0080 0 26519 EG 7 PET CD2 CAP -0.115000 12.0110 0 26520 EG 7 PET HD2 HP 0.115000 1.0080 0 26521 EG 7 PET CE2 CAP -0.115000 12.0110 0 26522 EG 7 PET HE2 HP 0.115000 1.0080 0 26523 EG 7 PET CG CAP 0.100000 12.0110 0 26524 EG 7 PET C1 CL 0.630000 12.0110 0 26525 EG 7 PET O11 OBL -0.520000 15.9990 0 26526 EG 7 PET O12 OSL -0.340000 15.9990 0 26527 EG 7 PET C3 CTL2 -0.050000 12.0110 0 26528 EG 7 PET H31 HAL2 0.090000 1.0080 0 26529 EG 7 PET H32 HAL2 0.090000 1.0080 0 26530 EG 7 PET CZ CAP 0.100000 12.0110 0 26531 EG 7 PET C2 CL 0.630000 12.0110 0 26532 EG 7 PET O21 OBL -0.520000 15.9990 0 26533 EG 7 PET O22 OSL -0.340000 15.9990 0 26534 EG 7 PET C4 CTL2 -0.050000 12.0110 0 26535 EG 7 PET H41 HAL2 0.090000 1.0080 0 26536 EG 7 PET H42 HAL2 0.090000 1.0080 0 26537 EG 8 PET CD1 CAP -0.115000 12.0110 0 26538 EG 8 PET HD1 HP 0.115000 1.0080 0 26539 EG 8 PET CE1 CAP -0.115000 12.0110 0 26540 EG 8 PET HE1 HP 0.115000 1.0080 0 26541 EG 8 PET CD2 CAP -0.115000 12.0110 0 26542 EG 8 PET HD2 HP 0.115000 1.0080 0 26543 EG 8 PET CE2 CAP -0.115000 12.0110 0 26544 EG 8 PET HE2 HP 0.115000 1.0080 0 26545 EG 8 PET CG CAP 0.100000 12.0110 0 26546 EG 8 PET C1 CL 0.630000 12.0110 0 26547 EG 8 PET O11 OBL -0.520000 15.9990 0 26548 EG 8 PET O12 OSL -0.340000 15.9990 0 26549 EG 8 PET C3 CTL2 -0.050000 12.0110 0 26550 EG 8 PET H31 HAL2 0.090000 1.0080 0 26551 EG 8 PET H32 HAL2 0.090000 1.0080 0 26552 EG 8 PET CZ CAP 0.100000 12.0110 0 26553 EG 8 PET C2 CL 0.630000 12.0110 0 26554 EG 8 PET O21 OBL -0.520000 15.9990 0 26555 EG 8 PET O22 OSL -0.340000 15.9990 0 26556 EG 8 PET C4 CTL2 -0.050000 12.0110 0 26557 EG 8 PET H41 HAL2 0.090000 1.0080 0 26558 EG 8 PET H42 HAL2 0.090000 1.0080 0 26559 EG 9 PET C1 CD 0.750000 12.0110 0 26560 EG 9 PET O11 OB -0.550000 15.9990 0 26561 EG 9 PET O12 OH1 -0.610000 15.9990 0 26562 EG 9 PET CG CAP -0.030000 12.0110 0 26563 EG 9 PET H12 H 0.440000 1.0080 0 26564 EG 9 PET CD1 CAP -0.115000 12.0110 0 26565 EG 9 PET HD1 HP 0.115000 1.0080 0 26566 EG 9 PET CE1 CAP -0.115000 12.0110 0 26567 EG 9 PET HE1 HP 0.115000 1.0080 0 26568 EG 9 PET CD2 CAP -0.115000 12.0110 0 26569 EG 9 PET HD2 HP 0.115000 1.0080 0 26570 EG 9 PET CE2 CAP -0.115000 12.0110 0 26571 EG 9 PET HE2 HP 0.115000 1.0080 0 26572 EG 9 PET CZ CAP 0.100000 12.0110 0 26573 EG 9 PET C2 CL 0.630000 12.0110 0 26574 EG 9 PET O21 OBL -0.520000 15.9990 0 26575 EG 9 PET O22 OSL -0.340000 15.9990 0 26576 EG 9 PET C4 CTL2 -0.050000 12.0110 0 26577 EG 9 PET H41 HAL2 0.090000 1.0080 0 26578 EG 9 PET H42 HAL2 0.090000 1.0080 0 26579 EH 1 PET C2 CD 0.750000 12.0110 0 26580 EH 1 PET O21 OB -0.550000 15.9990 0 26581 EH 1 PET O22 OH1 -0.610000 15.9990 0 26582 EH 1 PET CZ CAP -0.030000 12.0110 0 26583 EH 1 PET H22 H 0.440000 1.0080 0 26584 EH 1 PET CD1 CAP -0.115000 12.0110 0 26585 EH 1 PET HD1 HP 0.115000 1.0080 0 26586 EH 1 PET CE1 CAP -0.115000 12.0110 0 26587 EH 1 PET HE1 HP 0.115000 1.0080 0 26588 EH 1 PET CD2 CAP -0.115000 12.0110 0 26589 EH 1 PET HD2 HP 0.115000 1.0080 0 26590 EH 1 PET CE2 CAP -0.115000 12.0110 0 26591 EH 1 PET HE2 HP 0.115000 1.0080 0 26592 EH 1 PET CG CAP 0.100000 12.0110 0 26593 EH 1 PET C1 CL 0.630000 12.0110 0 26594 EH 1 PET O11 OBL -0.520000 15.9990 0 26595 EH 1 PET O12 OSL -0.340000 15.9990 0 26596 EH 1 PET C3 CTL2 -0.050000 12.0110 0 26597 EH 1 PET H31 HAL2 0.090000 1.0080 0 26598 EH 1 PET H32 HAL2 0.090000 1.0080 0 26599 EH 2 PET CD1 CAP -0.115000 12.0110 0 26600 EH 2 PET HD1 HP 0.115000 1.0080 0 26601 EH 2 PET CE1 CAP -0.115000 12.0110 0 26602 EH 2 PET HE1 HP 0.115000 1.0080 0 26603 EH 2 PET CD2 CAP -0.115000 12.0110 0 26604 EH 2 PET HD2 HP 0.115000 1.0080 0 26605 EH 2 PET CE2 CAP -0.115000 12.0110 0 26606 EH 2 PET HE2 HP 0.115000 1.0080 0 26607 EH 2 PET CG CAP 0.100000 12.0110 0 26608 EH 2 PET C1 CL 0.630000 12.0110 0 26609 EH 2 PET O11 OBL -0.520000 15.9990 0 26610 EH 2 PET O12 OSL -0.340000 15.9990 0 26611 EH 2 PET C3 CTL2 -0.050000 12.0110 0 26612 EH 2 PET H31 HAL2 0.090000 1.0080 0 26613 EH 2 PET H32 HAL2 0.090000 1.0080 0 26614 EH 2 PET CZ CAP 0.100000 12.0110 0 26615 EH 2 PET C2 CL 0.630000 12.0110 0 26616 EH 2 PET O21 OBL -0.520000 15.9990 0 26617 EH 2 PET O22 OSL -0.340000 15.9990 0 26618 EH 2 PET C4 CTL2 -0.050000 12.0110 0 26619 EH 2 PET H41 HAL2 0.090000 1.0080 0 26620 EH 2 PET H42 HAL2 0.090000 1.0080 0 26621 EH 3 PET CD1 CAP -0.115000 12.0110 0 26622 EH 3 PET HD1 HP 0.115000 1.0080 0 26623 EH 3 PET CE1 CAP -0.115000 12.0110 0 26624 EH 3 PET HE1 HP 0.115000 1.0080 0 26625 EH 3 PET CD2 CAP -0.115000 12.0110 0 26626 EH 3 PET HD2 HP 0.115000 1.0080 0 26627 EH 3 PET CE2 CAP -0.115000 12.0110 0 26628 EH 3 PET HE2 HP 0.115000 1.0080 0 26629 EH 3 PET CG CAP 0.100000 12.0110 0 26630 EH 3 PET C1 CL 0.630000 12.0110 0 26631 EH 3 PET O11 OBL -0.520000 15.9990 0 26632 EH 3 PET O12 OSL -0.340000 15.9990 0 26633 EH 3 PET C3 CTL2 -0.050000 12.0110 0 26634 EH 3 PET H31 HAL2 0.090000 1.0080 0 26635 EH 3 PET H32 HAL2 0.090000 1.0080 0 26636 EH 3 PET CZ CAP 0.100000 12.0110 0 26637 EH 3 PET C2 CL 0.630000 12.0110 0 26638 EH 3 PET O21 OBL -0.520000 15.9990 0 26639 EH 3 PET O22 OSL -0.340000 15.9990 0 26640 EH 3 PET C4 CTL2 -0.050000 12.0110 0 26641 EH 3 PET H41 HAL2 0.090000 1.0080 0 26642 EH 3 PET H42 HAL2 0.090000 1.0080 0 26643 EH 4 PET CD1 CAP -0.115000 12.0110 0 26644 EH 4 PET HD1 HP 0.115000 1.0080 0 26645 EH 4 PET CE1 CAP -0.115000 12.0110 0 26646 EH 4 PET HE1 HP 0.115000 1.0080 0 26647 EH 4 PET CD2 CAP -0.115000 12.0110 0 26648 EH 4 PET HD2 HP 0.115000 1.0080 0 26649 EH 4 PET CE2 CAP -0.115000 12.0110 0 26650 EH 4 PET HE2 HP 0.115000 1.0080 0 26651 EH 4 PET CG CAP 0.100000 12.0110 0 26652 EH 4 PET C1 CL 0.630000 12.0110 0 26653 EH 4 PET O11 OBL -0.520000 15.9990 0 26654 EH 4 PET O12 OSL -0.340000 15.9990 0 26655 EH 4 PET C3 CTL2 -0.050000 12.0110 0 26656 EH 4 PET H31 HAL2 0.090000 1.0080 0 26657 EH 4 PET H32 HAL2 0.090000 1.0080 0 26658 EH 4 PET CZ CAP 0.100000 12.0110 0 26659 EH 4 PET C2 CL 0.630000 12.0110 0 26660 EH 4 PET O21 OBL -0.520000 15.9990 0 26661 EH 4 PET O22 OSL -0.340000 15.9990 0 26662 EH 4 PET C4 CTL2 -0.050000 12.0110 0 26663 EH 4 PET H41 HAL2 0.090000 1.0080 0 26664 EH 4 PET H42 HAL2 0.090000 1.0080 0 26665 EH 5 PET CD1 CAP -0.115000 12.0110 0 26666 EH 5 PET HD1 HP 0.115000 1.0080 0 26667 EH 5 PET CE1 CAP -0.115000 12.0110 0 26668 EH 5 PET HE1 HP 0.115000 1.0080 0 26669 EH 5 PET CD2 CAP -0.115000 12.0110 0 26670 EH 5 PET HD2 HP 0.115000 1.0080 0 26671 EH 5 PET CE2 CAP -0.115000 12.0110 0 26672 EH 5 PET HE2 HP 0.115000 1.0080 0 26673 EH 5 PET CG CAP 0.100000 12.0110 0 26674 EH 5 PET C1 CL 0.630000 12.0110 0 26675 EH 5 PET O11 OBL -0.520000 15.9990 0 26676 EH 5 PET O12 OSL -0.340000 15.9990 0 26677 EH 5 PET C3 CTL2 -0.050000 12.0110 0 26678 EH 5 PET H31 HAL2 0.090000 1.0080 0 26679 EH 5 PET H32 HAL2 0.090000 1.0080 0 26680 EH 5 PET CZ CAP 0.100000 12.0110 0 26681 EH 5 PET C2 CL 0.630000 12.0110 0 26682 EH 5 PET O21 OBL -0.520000 15.9990 0 26683 EH 5 PET O22 OSL -0.340000 15.9990 0 26684 EH 5 PET C4 CTL2 -0.050000 12.0110 0 26685 EH 5 PET H41 HAL2 0.090000 1.0080 0 26686 EH 5 PET H42 HAL2 0.090000 1.0080 0 26687 EH 6 PET CD1 CAP -0.115000 12.0110 0 26688 EH 6 PET HD1 HP 0.115000 1.0080 0 26689 EH 6 PET CE1 CAP -0.115000 12.0110 0 26690 EH 6 PET HE1 HP 0.115000 1.0080 0 26691 EH 6 PET CD2 CAP -0.115000 12.0110 0 26692 EH 6 PET HD2 HP 0.115000 1.0080 0 26693 EH 6 PET CE2 CAP -0.115000 12.0110 0 26694 EH 6 PET HE2 HP 0.115000 1.0080 0 26695 EH 6 PET CG CAP 0.100000 12.0110 0 26696 EH 6 PET C1 CL 0.630000 12.0110 0 26697 EH 6 PET O11 OBL -0.520000 15.9990 0 26698 EH 6 PET O12 OSL -0.340000 15.9990 0 26699 EH 6 PET C3 CTL2 -0.050000 12.0110 0 26700 EH 6 PET H31 HAL2 0.090000 1.0080 0 26701 EH 6 PET H32 HAL2 0.090000 1.0080 0 26702 EH 6 PET CZ CAP 0.100000 12.0110 0 26703 EH 6 PET C2 CL 0.630000 12.0110 0 26704 EH 6 PET O21 OBL -0.520000 15.9990 0 26705 EH 6 PET O22 OSL -0.340000 15.9990 0 26706 EH 6 PET C4 CTL2 -0.050000 12.0110 0 26707 EH 6 PET H41 HAL2 0.090000 1.0080 0 26708 EH 6 PET H42 HAL2 0.090000 1.0080 0 26709 EH 7 PET CD1 CAP -0.115000 12.0110 0 26710 EH 7 PET HD1 HP 0.115000 1.0080 0 26711 EH 7 PET CE1 CAP -0.115000 12.0110 0 26712 EH 7 PET HE1 HP 0.115000 1.0080 0 26713 EH 7 PET CD2 CAP -0.115000 12.0110 0 26714 EH 7 PET HD2 HP 0.115000 1.0080 0 26715 EH 7 PET CE2 CAP -0.115000 12.0110 0 26716 EH 7 PET HE2 HP 0.115000 1.0080 0 26717 EH 7 PET CG CAP 0.100000 12.0110 0 26718 EH 7 PET C1 CL 0.630000 12.0110 0 26719 EH 7 PET O11 OBL -0.520000 15.9990 0 26720 EH 7 PET O12 OSL -0.340000 15.9990 0 26721 EH 7 PET C3 CTL2 -0.050000 12.0110 0 26722 EH 7 PET H31 HAL2 0.090000 1.0080 0 26723 EH 7 PET H32 HAL2 0.090000 1.0080 0 26724 EH 7 PET CZ CAP 0.100000 12.0110 0 26725 EH 7 PET C2 CL 0.630000 12.0110 0 26726 EH 7 PET O21 OBL -0.520000 15.9990 0 26727 EH 7 PET O22 OSL -0.340000 15.9990 0 26728 EH 7 PET C4 CTL2 -0.050000 12.0110 0 26729 EH 7 PET H41 HAL2 0.090000 1.0080 0 26730 EH 7 PET H42 HAL2 0.090000 1.0080 0 26731 EH 8 PET CD1 CAP -0.115000 12.0110 0 26732 EH 8 PET HD1 HP 0.115000 1.0080 0 26733 EH 8 PET CE1 CAP -0.115000 12.0110 0 26734 EH 8 PET HE1 HP 0.115000 1.0080 0 26735 EH 8 PET CD2 CAP -0.115000 12.0110 0 26736 EH 8 PET HD2 HP 0.115000 1.0080 0 26737 EH 8 PET CE2 CAP -0.115000 12.0110 0 26738 EH 8 PET HE2 HP 0.115000 1.0080 0 26739 EH 8 PET CG CAP 0.100000 12.0110 0 26740 EH 8 PET C1 CL 0.630000 12.0110 0 26741 EH 8 PET O11 OBL -0.520000 15.9990 0 26742 EH 8 PET O12 OSL -0.340000 15.9990 0 26743 EH 8 PET C3 CTL2 -0.050000 12.0110 0 26744 EH 8 PET H31 HAL2 0.090000 1.0080 0 26745 EH 8 PET H32 HAL2 0.090000 1.0080 0 26746 EH 8 PET CZ CAP 0.100000 12.0110 0 26747 EH 8 PET C2 CL 0.630000 12.0110 0 26748 EH 8 PET O21 OBL -0.520000 15.9990 0 26749 EH 8 PET O22 OSL -0.340000 15.9990 0 26750 EH 8 PET C4 CTL2 -0.050000 12.0110 0 26751 EH 8 PET H41 HAL2 0.090000 1.0080 0 26752 EH 8 PET H42 HAL2 0.090000 1.0080 0 26753 EH 9 PET C1 CD 0.750000 12.0110 0 26754 EH 9 PET O11 OB -0.550000 15.9990 0 26755 EH 9 PET O12 OH1 -0.610000 15.9990 0 26756 EH 9 PET CG CAP -0.030000 12.0110 0 26757 EH 9 PET H12 H 0.440000 1.0080 0 26758 EH 9 PET CD1 CAP -0.115000 12.0110 0 26759 EH 9 PET HD1 HP 0.115000 1.0080 0 26760 EH 9 PET CE1 CAP -0.115000 12.0110 0 26761 EH 9 PET HE1 HP 0.115000 1.0080 0 26762 EH 9 PET CD2 CAP -0.115000 12.0110 0 26763 EH 9 PET HD2 HP 0.115000 1.0080 0 26764 EH 9 PET CE2 CAP -0.115000 12.0110 0 26765 EH 9 PET HE2 HP 0.115000 1.0080 0 26766 EH 9 PET CZ CAP 0.100000 12.0110 0 26767 EH 9 PET C2 CL 0.630000 12.0110 0 26768 EH 9 PET O21 OBL -0.520000 15.9990 0 26769 EH 9 PET O22 OSL -0.340000 15.9990 0 26770 EH 9 PET C4 CTL2 -0.050000 12.0110 0 26771 EH 9 PET H41 HAL2 0.090000 1.0080 0 26772 EH 9 PET H42 HAL2 0.090000 1.0080 0 26773 EI 1 PET C2 CD 0.750000 12.0110 0 26774 EI 1 PET O21 OB -0.550000 15.9990 0 26775 EI 1 PET O22 OH1 -0.610000 15.9990 0 26776 EI 1 PET CZ CAP -0.030000 12.0110 0 26777 EI 1 PET H22 H 0.440000 1.0080 0 26778 EI 1 PET CD1 CAP -0.115000 12.0110 0 26779 EI 1 PET HD1 HP 0.115000 1.0080 0 26780 EI 1 PET CE1 CAP -0.115000 12.0110 0 26781 EI 1 PET HE1 HP 0.115000 1.0080 0 26782 EI 1 PET CD2 CAP -0.115000 12.0110 0 26783 EI 1 PET HD2 HP 0.115000 1.0080 0 26784 EI 1 PET CE2 CAP -0.115000 12.0110 0 26785 EI 1 PET HE2 HP 0.115000 1.0080 0 26786 EI 1 PET CG CAP 0.100000 12.0110 0 26787 EI 1 PET C1 CL 0.630000 12.0110 0 26788 EI 1 PET O11 OBL -0.520000 15.9990 0 26789 EI 1 PET O12 OSL -0.340000 15.9990 0 26790 EI 1 PET C3 CTL2 -0.050000 12.0110 0 26791 EI 1 PET H31 HAL2 0.090000 1.0080 0 26792 EI 1 PET H32 HAL2 0.090000 1.0080 0 26793 EI 2 PET CD1 CAP -0.115000 12.0110 0 26794 EI 2 PET HD1 HP 0.115000 1.0080 0 26795 EI 2 PET CE1 CAP -0.115000 12.0110 0 26796 EI 2 PET HE1 HP 0.115000 1.0080 0 26797 EI 2 PET CD2 CAP -0.115000 12.0110 0 26798 EI 2 PET HD2 HP 0.115000 1.0080 0 26799 EI 2 PET CE2 CAP -0.115000 12.0110 0 26800 EI 2 PET HE2 HP 0.115000 1.0080 0 26801 EI 2 PET CG CAP 0.100000 12.0110 0 26802 EI 2 PET C1 CL 0.630000 12.0110 0 26803 EI 2 PET O11 OBL -0.520000 15.9990 0 26804 EI 2 PET O12 OSL -0.340000 15.9990 0 26805 EI 2 PET C3 CTL2 -0.050000 12.0110 0 26806 EI 2 PET H31 HAL2 0.090000 1.0080 0 26807 EI 2 PET H32 HAL2 0.090000 1.0080 0 26808 EI 2 PET CZ CAP 0.100000 12.0110 0 26809 EI 2 PET C2 CL 0.630000 12.0110 0 26810 EI 2 PET O21 OBL -0.520000 15.9990 0 26811 EI 2 PET O22 OSL -0.340000 15.9990 0 26812 EI 2 PET C4 CTL2 -0.050000 12.0110 0 26813 EI 2 PET H41 HAL2 0.090000 1.0080 0 26814 EI 2 PET H42 HAL2 0.090000 1.0080 0 26815 EI 3 PET CD1 CAP -0.115000 12.0110 0 26816 EI 3 PET HD1 HP 0.115000 1.0080 0 26817 EI 3 PET CE1 CAP -0.115000 12.0110 0 26818 EI 3 PET HE1 HP 0.115000 1.0080 0 26819 EI 3 PET CD2 CAP -0.115000 12.0110 0 26820 EI 3 PET HD2 HP 0.115000 1.0080 0 26821 EI 3 PET CE2 CAP -0.115000 12.0110 0 26822 EI 3 PET HE2 HP 0.115000 1.0080 0 26823 EI 3 PET CG CAP 0.100000 12.0110 0 26824 EI 3 PET C1 CL 0.630000 12.0110 0 26825 EI 3 PET O11 OBL -0.520000 15.9990 0 26826 EI 3 PET O12 OSL -0.340000 15.9990 0 26827 EI 3 PET C3 CTL2 -0.050000 12.0110 0 26828 EI 3 PET H31 HAL2 0.090000 1.0080 0 26829 EI 3 PET H32 HAL2 0.090000 1.0080 0 26830 EI 3 PET CZ CAP 0.100000 12.0110 0 26831 EI 3 PET C2 CL 0.630000 12.0110 0 26832 EI 3 PET O21 OBL -0.520000 15.9990 0 26833 EI 3 PET O22 OSL -0.340000 15.9990 0 26834 EI 3 PET C4 CTL2 -0.050000 12.0110 0 26835 EI 3 PET H41 HAL2 0.090000 1.0080 0 26836 EI 3 PET H42 HAL2 0.090000 1.0080 0 26837 EI 4 PET CD1 CAP -0.115000 12.0110 0 26838 EI 4 PET HD1 HP 0.115000 1.0080 0 26839 EI 4 PET CE1 CAP -0.115000 12.0110 0 26840 EI 4 PET HE1 HP 0.115000 1.0080 0 26841 EI 4 PET CD2 CAP -0.115000 12.0110 0 26842 EI 4 PET HD2 HP 0.115000 1.0080 0 26843 EI 4 PET CE2 CAP -0.115000 12.0110 0 26844 EI 4 PET HE2 HP 0.115000 1.0080 0 26845 EI 4 PET CG CAP 0.100000 12.0110 0 26846 EI 4 PET C1 CL 0.630000 12.0110 0 26847 EI 4 PET O11 OBL -0.520000 15.9990 0 26848 EI 4 PET O12 OSL -0.340000 15.9990 0 26849 EI 4 PET C3 CTL2 -0.050000 12.0110 0 26850 EI 4 PET H31 HAL2 0.090000 1.0080 0 26851 EI 4 PET H32 HAL2 0.090000 1.0080 0 26852 EI 4 PET CZ CAP 0.100000 12.0110 0 26853 EI 4 PET C2 CL 0.630000 12.0110 0 26854 EI 4 PET O21 OBL -0.520000 15.9990 0 26855 EI 4 PET O22 OSL -0.340000 15.9990 0 26856 EI 4 PET C4 CTL2 -0.050000 12.0110 0 26857 EI 4 PET H41 HAL2 0.090000 1.0080 0 26858 EI 4 PET H42 HAL2 0.090000 1.0080 0 26859 EI 5 PET CD1 CAP -0.115000 12.0110 0 26860 EI 5 PET HD1 HP 0.115000 1.0080 0 26861 EI 5 PET CE1 CAP -0.115000 12.0110 0 26862 EI 5 PET HE1 HP 0.115000 1.0080 0 26863 EI 5 PET CD2 CAP -0.115000 12.0110 0 26864 EI 5 PET HD2 HP 0.115000 1.0080 0 26865 EI 5 PET CE2 CAP -0.115000 12.0110 0 26866 EI 5 PET HE2 HP 0.115000 1.0080 0 26867 EI 5 PET CG CAP 0.100000 12.0110 0 26868 EI 5 PET C1 CL 0.630000 12.0110 0 26869 EI 5 PET O11 OBL -0.520000 15.9990 0 26870 EI 5 PET O12 OSL -0.340000 15.9990 0 26871 EI 5 PET C3 CTL2 -0.050000 12.0110 0 26872 EI 5 PET H31 HAL2 0.090000 1.0080 0 26873 EI 5 PET H32 HAL2 0.090000 1.0080 0 26874 EI 5 PET CZ CAP 0.100000 12.0110 0 26875 EI 5 PET C2 CL 0.630000 12.0110 0 26876 EI 5 PET O21 OBL -0.520000 15.9990 0 26877 EI 5 PET O22 OSL -0.340000 15.9990 0 26878 EI 5 PET C4 CTL2 -0.050000 12.0110 0 26879 EI 5 PET H41 HAL2 0.090000 1.0080 0 26880 EI 5 PET H42 HAL2 0.090000 1.0080 0 26881 EI 6 PET CD1 CAP -0.115000 12.0110 0 26882 EI 6 PET HD1 HP 0.115000 1.0080 0 26883 EI 6 PET CE1 CAP -0.115000 12.0110 0 26884 EI 6 PET HE1 HP 0.115000 1.0080 0 26885 EI 6 PET CD2 CAP -0.115000 12.0110 0 26886 EI 6 PET HD2 HP 0.115000 1.0080 0 26887 EI 6 PET CE2 CAP -0.115000 12.0110 0 26888 EI 6 PET HE2 HP 0.115000 1.0080 0 26889 EI 6 PET CG CAP 0.100000 12.0110 0 26890 EI 6 PET C1 CL 0.630000 12.0110 0 26891 EI 6 PET O11 OBL -0.520000 15.9990 0 26892 EI 6 PET O12 OSL -0.340000 15.9990 0 26893 EI 6 PET C3 CTL2 -0.050000 12.0110 0 26894 EI 6 PET H31 HAL2 0.090000 1.0080 0 26895 EI 6 PET H32 HAL2 0.090000 1.0080 0 26896 EI 6 PET CZ CAP 0.100000 12.0110 0 26897 EI 6 PET C2 CL 0.630000 12.0110 0 26898 EI 6 PET O21 OBL -0.520000 15.9990 0 26899 EI 6 PET O22 OSL -0.340000 15.9990 0 26900 EI 6 PET C4 CTL2 -0.050000 12.0110 0 26901 EI 6 PET H41 HAL2 0.090000 1.0080 0 26902 EI 6 PET H42 HAL2 0.090000 1.0080 0 26903 EI 7 PET CD1 CAP -0.115000 12.0110 0 26904 EI 7 PET HD1 HP 0.115000 1.0080 0 26905 EI 7 PET CE1 CAP -0.115000 12.0110 0 26906 EI 7 PET HE1 HP 0.115000 1.0080 0 26907 EI 7 PET CD2 CAP -0.115000 12.0110 0 26908 EI 7 PET HD2 HP 0.115000 1.0080 0 26909 EI 7 PET CE2 CAP -0.115000 12.0110 0 26910 EI 7 PET HE2 HP 0.115000 1.0080 0 26911 EI 7 PET CG CAP 0.100000 12.0110 0 26912 EI 7 PET C1 CL 0.630000 12.0110 0 26913 EI 7 PET O11 OBL -0.520000 15.9990 0 26914 EI 7 PET O12 OSL -0.340000 15.9990 0 26915 EI 7 PET C3 CTL2 -0.050000 12.0110 0 26916 EI 7 PET H31 HAL2 0.090000 1.0080 0 26917 EI 7 PET H32 HAL2 0.090000 1.0080 0 26918 EI 7 PET CZ CAP 0.100000 12.0110 0 26919 EI 7 PET C2 CL 0.630000 12.0110 0 26920 EI 7 PET O21 OBL -0.520000 15.9990 0 26921 EI 7 PET O22 OSL -0.340000 15.9990 0 26922 EI 7 PET C4 CTL2 -0.050000 12.0110 0 26923 EI 7 PET H41 HAL2 0.090000 1.0080 0 26924 EI 7 PET H42 HAL2 0.090000 1.0080 0 26925 EI 8 PET CD1 CAP -0.115000 12.0110 0 26926 EI 8 PET HD1 HP 0.115000 1.0080 0 26927 EI 8 PET CE1 CAP -0.115000 12.0110 0 26928 EI 8 PET HE1 HP 0.115000 1.0080 0 26929 EI 8 PET CD2 CAP -0.115000 12.0110 0 26930 EI 8 PET HD2 HP 0.115000 1.0080 0 26931 EI 8 PET CE2 CAP -0.115000 12.0110 0 26932 EI 8 PET HE2 HP 0.115000 1.0080 0 26933 EI 8 PET CG CAP 0.100000 12.0110 0 26934 EI 8 PET C1 CL 0.630000 12.0110 0 26935 EI 8 PET O11 OBL -0.520000 15.9990 0 26936 EI 8 PET O12 OSL -0.340000 15.9990 0 26937 EI 8 PET C3 CTL2 -0.050000 12.0110 0 26938 EI 8 PET H31 HAL2 0.090000 1.0080 0 26939 EI 8 PET H32 HAL2 0.090000 1.0080 0 26940 EI 8 PET CZ CAP 0.100000 12.0110 0 26941 EI 8 PET C2 CL 0.630000 12.0110 0 26942 EI 8 PET O21 OBL -0.520000 15.9990 0 26943 EI 8 PET O22 OSL -0.340000 15.9990 0 26944 EI 8 PET C4 CTL2 -0.050000 12.0110 0 26945 EI 8 PET H41 HAL2 0.090000 1.0080 0 26946 EI 8 PET H42 HAL2 0.090000 1.0080 0 26947 EI 9 PET C1 CD 0.750000 12.0110 0 26948 EI 9 PET O11 OB -0.550000 15.9990 0 26949 EI 9 PET O12 OH1 -0.610000 15.9990 0 26950 EI 9 PET CG CAP -0.030000 12.0110 0 26951 EI 9 PET H12 H 0.440000 1.0080 0 26952 EI 9 PET CD1 CAP -0.115000 12.0110 0 26953 EI 9 PET HD1 HP 0.115000 1.0080 0 26954 EI 9 PET CE1 CAP -0.115000 12.0110 0 26955 EI 9 PET HE1 HP 0.115000 1.0080 0 26956 EI 9 PET CD2 CAP -0.115000 12.0110 0 26957 EI 9 PET HD2 HP 0.115000 1.0080 0 26958 EI 9 PET CE2 CAP -0.115000 12.0110 0 26959 EI 9 PET HE2 HP 0.115000 1.0080 0 26960 EI 9 PET CZ CAP 0.100000 12.0110 0 26961 EI 9 PET C2 CL 0.630000 12.0110 0 26962 EI 9 PET O21 OBL -0.520000 15.9990 0 26963 EI 9 PET O22 OSL -0.340000 15.9990 0 26964 EI 9 PET C4 CTL2 -0.050000 12.0110 0 26965 EI 9 PET H41 HAL2 0.090000 1.0080 0 26966 EI 9 PET H42 HAL2 0.090000 1.0080 0 26967 EJ 1 PET C2 CD 0.750000 12.0110 0 26968 EJ 1 PET O21 OB -0.550000 15.9990 0 26969 EJ 1 PET O22 OH1 -0.610000 15.9990 0 26970 EJ 1 PET CZ CAP -0.030000 12.0110 0 26971 EJ 1 PET H22 H 0.440000 1.0080 0 26972 EJ 1 PET CD1 CAP -0.115000 12.0110 0 26973 EJ 1 PET HD1 HP 0.115000 1.0080 0 26974 EJ 1 PET CE1 CAP -0.115000 12.0110 0 26975 EJ 1 PET HE1 HP 0.115000 1.0080 0 26976 EJ 1 PET CD2 CAP -0.115000 12.0110 0 26977 EJ 1 PET HD2 HP 0.115000 1.0080 0 26978 EJ 1 PET CE2 CAP -0.115000 12.0110 0 26979 EJ 1 PET HE2 HP 0.115000 1.0080 0 26980 EJ 1 PET CG CAP 0.100000 12.0110 0 26981 EJ 1 PET C1 CL 0.630000 12.0110 0 26982 EJ 1 PET O11 OBL -0.520000 15.9990 0 26983 EJ 1 PET O12 OSL -0.340000 15.9990 0 26984 EJ 1 PET C3 CTL2 -0.050000 12.0110 0 26985 EJ 1 PET H31 HAL2 0.090000 1.0080 0 26986 EJ 1 PET H32 HAL2 0.090000 1.0080 0 26987 EJ 2 PET CD1 CAP -0.115000 12.0110 0 26988 EJ 2 PET HD1 HP 0.115000 1.0080 0 26989 EJ 2 PET CE1 CAP -0.115000 12.0110 0 26990 EJ 2 PET HE1 HP 0.115000 1.0080 0 26991 EJ 2 PET CD2 CAP -0.115000 12.0110 0 26992 EJ 2 PET HD2 HP 0.115000 1.0080 0 26993 EJ 2 PET CE2 CAP -0.115000 12.0110 0 26994 EJ 2 PET HE2 HP 0.115000 1.0080 0 26995 EJ 2 PET CG CAP 0.100000 12.0110 0 26996 EJ 2 PET C1 CL 0.630000 12.0110 0 26997 EJ 2 PET O11 OBL -0.520000 15.9990 0 26998 EJ 2 PET O12 OSL -0.340000 15.9990 0 26999 EJ 2 PET C3 CTL2 -0.050000 12.0110 0 27000 EJ 2 PET H31 HAL2 0.090000 1.0080 0 27001 EJ 2 PET H32 HAL2 0.090000 1.0080 0 27002 EJ 2 PET CZ CAP 0.100000 12.0110 0 27003 EJ 2 PET C2 CL 0.630000 12.0110 0 27004 EJ 2 PET O21 OBL -0.520000 15.9990 0 27005 EJ 2 PET O22 OSL -0.340000 15.9990 0 27006 EJ 2 PET C4 CTL2 -0.050000 12.0110 0 27007 EJ 2 PET H41 HAL2 0.090000 1.0080 0 27008 EJ 2 PET H42 HAL2 0.090000 1.0080 0 27009 EJ 3 PET CD1 CAP -0.115000 12.0110 0 27010 EJ 3 PET HD1 HP 0.115000 1.0080 0 27011 EJ 3 PET CE1 CAP -0.115000 12.0110 0 27012 EJ 3 PET HE1 HP 0.115000 1.0080 0 27013 EJ 3 PET CD2 CAP -0.115000 12.0110 0 27014 EJ 3 PET HD2 HP 0.115000 1.0080 0 27015 EJ 3 PET CE2 CAP -0.115000 12.0110 0 27016 EJ 3 PET HE2 HP 0.115000 1.0080 0 27017 EJ 3 PET CG CAP 0.100000 12.0110 0 27018 EJ 3 PET C1 CL 0.630000 12.0110 0 27019 EJ 3 PET O11 OBL -0.520000 15.9990 0 27020 EJ 3 PET O12 OSL -0.340000 15.9990 0 27021 EJ 3 PET C3 CTL2 -0.050000 12.0110 0 27022 EJ 3 PET H31 HAL2 0.090000 1.0080 0 27023 EJ 3 PET H32 HAL2 0.090000 1.0080 0 27024 EJ 3 PET CZ CAP 0.100000 12.0110 0 27025 EJ 3 PET C2 CL 0.630000 12.0110 0 27026 EJ 3 PET O21 OBL -0.520000 15.9990 0 27027 EJ 3 PET O22 OSL -0.340000 15.9990 0 27028 EJ 3 PET C4 CTL2 -0.050000 12.0110 0 27029 EJ 3 PET H41 HAL2 0.090000 1.0080 0 27030 EJ 3 PET H42 HAL2 0.090000 1.0080 0 27031 EJ 4 PET CD1 CAP -0.115000 12.0110 0 27032 EJ 4 PET HD1 HP 0.115000 1.0080 0 27033 EJ 4 PET CE1 CAP -0.115000 12.0110 0 27034 EJ 4 PET HE1 HP 0.115000 1.0080 0 27035 EJ 4 PET CD2 CAP -0.115000 12.0110 0 27036 EJ 4 PET HD2 HP 0.115000 1.0080 0 27037 EJ 4 PET CE2 CAP -0.115000 12.0110 0 27038 EJ 4 PET HE2 HP 0.115000 1.0080 0 27039 EJ 4 PET CG CAP 0.100000 12.0110 0 27040 EJ 4 PET C1 CL 0.630000 12.0110 0 27041 EJ 4 PET O11 OBL -0.520000 15.9990 0 27042 EJ 4 PET O12 OSL -0.340000 15.9990 0 27043 EJ 4 PET C3 CTL2 -0.050000 12.0110 0 27044 EJ 4 PET H31 HAL2 0.090000 1.0080 0 27045 EJ 4 PET H32 HAL2 0.090000 1.0080 0 27046 EJ 4 PET CZ CAP 0.100000 12.0110 0 27047 EJ 4 PET C2 CL 0.630000 12.0110 0 27048 EJ 4 PET O21 OBL -0.520000 15.9990 0 27049 EJ 4 PET O22 OSL -0.340000 15.9990 0 27050 EJ 4 PET C4 CTL2 -0.050000 12.0110 0 27051 EJ 4 PET H41 HAL2 0.090000 1.0080 0 27052 EJ 4 PET H42 HAL2 0.090000 1.0080 0 27053 EJ 5 PET CD1 CAP -0.115000 12.0110 0 27054 EJ 5 PET HD1 HP 0.115000 1.0080 0 27055 EJ 5 PET CE1 CAP -0.115000 12.0110 0 27056 EJ 5 PET HE1 HP 0.115000 1.0080 0 27057 EJ 5 PET CD2 CAP -0.115000 12.0110 0 27058 EJ 5 PET HD2 HP 0.115000 1.0080 0 27059 EJ 5 PET CE2 CAP -0.115000 12.0110 0 27060 EJ 5 PET HE2 HP 0.115000 1.0080 0 27061 EJ 5 PET CG CAP 0.100000 12.0110 0 27062 EJ 5 PET C1 CL 0.630000 12.0110 0 27063 EJ 5 PET O11 OBL -0.520000 15.9990 0 27064 EJ 5 PET O12 OSL -0.340000 15.9990 0 27065 EJ 5 PET C3 CTL2 -0.050000 12.0110 0 27066 EJ 5 PET H31 HAL2 0.090000 1.0080 0 27067 EJ 5 PET H32 HAL2 0.090000 1.0080 0 27068 EJ 5 PET CZ CAP 0.100000 12.0110 0 27069 EJ 5 PET C2 CL 0.630000 12.0110 0 27070 EJ 5 PET O21 OBL -0.520000 15.9990 0 27071 EJ 5 PET O22 OSL -0.340000 15.9990 0 27072 EJ 5 PET C4 CTL2 -0.050000 12.0110 0 27073 EJ 5 PET H41 HAL2 0.090000 1.0080 0 27074 EJ 5 PET H42 HAL2 0.090000 1.0080 0 27075 EJ 6 PET CD1 CAP -0.115000 12.0110 0 27076 EJ 6 PET HD1 HP 0.115000 1.0080 0 27077 EJ 6 PET CE1 CAP -0.115000 12.0110 0 27078 EJ 6 PET HE1 HP 0.115000 1.0080 0 27079 EJ 6 PET CD2 CAP -0.115000 12.0110 0 27080 EJ 6 PET HD2 HP 0.115000 1.0080 0 27081 EJ 6 PET CE2 CAP -0.115000 12.0110 0 27082 EJ 6 PET HE2 HP 0.115000 1.0080 0 27083 EJ 6 PET CG CAP 0.100000 12.0110 0 27084 EJ 6 PET C1 CL 0.630000 12.0110 0 27085 EJ 6 PET O11 OBL -0.520000 15.9990 0 27086 EJ 6 PET O12 OSL -0.340000 15.9990 0 27087 EJ 6 PET C3 CTL2 -0.050000 12.0110 0 27088 EJ 6 PET H31 HAL2 0.090000 1.0080 0 27089 EJ 6 PET H32 HAL2 0.090000 1.0080 0 27090 EJ 6 PET CZ CAP 0.100000 12.0110 0 27091 EJ 6 PET C2 CL 0.630000 12.0110 0 27092 EJ 6 PET O21 OBL -0.520000 15.9990 0 27093 EJ 6 PET O22 OSL -0.340000 15.9990 0 27094 EJ 6 PET C4 CTL2 -0.050000 12.0110 0 27095 EJ 6 PET H41 HAL2 0.090000 1.0080 0 27096 EJ 6 PET H42 HAL2 0.090000 1.0080 0 27097 EJ 7 PET CD1 CAP -0.115000 12.0110 0 27098 EJ 7 PET HD1 HP 0.115000 1.0080 0 27099 EJ 7 PET CE1 CAP -0.115000 12.0110 0 27100 EJ 7 PET HE1 HP 0.115000 1.0080 0 27101 EJ 7 PET CD2 CAP -0.115000 12.0110 0 27102 EJ 7 PET HD2 HP 0.115000 1.0080 0 27103 EJ 7 PET CE2 CAP -0.115000 12.0110 0 27104 EJ 7 PET HE2 HP 0.115000 1.0080 0 27105 EJ 7 PET CG CAP 0.100000 12.0110 0 27106 EJ 7 PET C1 CL 0.630000 12.0110 0 27107 EJ 7 PET O11 OBL -0.520000 15.9990 0 27108 EJ 7 PET O12 OSL -0.340000 15.9990 0 27109 EJ 7 PET C3 CTL2 -0.050000 12.0110 0 27110 EJ 7 PET H31 HAL2 0.090000 1.0080 0 27111 EJ 7 PET H32 HAL2 0.090000 1.0080 0 27112 EJ 7 PET CZ CAP 0.100000 12.0110 0 27113 EJ 7 PET C2 CL 0.630000 12.0110 0 27114 EJ 7 PET O21 OBL -0.520000 15.9990 0 27115 EJ 7 PET O22 OSL -0.340000 15.9990 0 27116 EJ 7 PET C4 CTL2 -0.050000 12.0110 0 27117 EJ 7 PET H41 HAL2 0.090000 1.0080 0 27118 EJ 7 PET H42 HAL2 0.090000 1.0080 0 27119 EJ 8 PET CD1 CAP -0.115000 12.0110 0 27120 EJ 8 PET HD1 HP 0.115000 1.0080 0 27121 EJ 8 PET CE1 CAP -0.115000 12.0110 0 27122 EJ 8 PET HE1 HP 0.115000 1.0080 0 27123 EJ 8 PET CD2 CAP -0.115000 12.0110 0 27124 EJ 8 PET HD2 HP 0.115000 1.0080 0 27125 EJ 8 PET CE2 CAP -0.115000 12.0110 0 27126 EJ 8 PET HE2 HP 0.115000 1.0080 0 27127 EJ 8 PET CG CAP 0.100000 12.0110 0 27128 EJ 8 PET C1 CL 0.630000 12.0110 0 27129 EJ 8 PET O11 OBL -0.520000 15.9990 0 27130 EJ 8 PET O12 OSL -0.340000 15.9990 0 27131 EJ 8 PET C3 CTL2 -0.050000 12.0110 0 27132 EJ 8 PET H31 HAL2 0.090000 1.0080 0 27133 EJ 8 PET H32 HAL2 0.090000 1.0080 0 27134 EJ 8 PET CZ CAP 0.100000 12.0110 0 27135 EJ 8 PET C2 CL 0.630000 12.0110 0 27136 EJ 8 PET O21 OBL -0.520000 15.9990 0 27137 EJ 8 PET O22 OSL -0.340000 15.9990 0 27138 EJ 8 PET C4 CTL2 -0.050000 12.0110 0 27139 EJ 8 PET H41 HAL2 0.090000 1.0080 0 27140 EJ 8 PET H42 HAL2 0.090000 1.0080 0 27141 EJ 9 PET C1 CD 0.750000 12.0110 0 27142 EJ 9 PET O11 OB -0.550000 15.9990 0 27143 EJ 9 PET O12 OH1 -0.610000 15.9990 0 27144 EJ 9 PET CG CAP -0.030000 12.0110 0 27145 EJ 9 PET H12 H 0.440000 1.0080 0 27146 EJ 9 PET CD1 CAP -0.115000 12.0110 0 27147 EJ 9 PET HD1 HP 0.115000 1.0080 0 27148 EJ 9 PET CE1 CAP -0.115000 12.0110 0 27149 EJ 9 PET HE1 HP 0.115000 1.0080 0 27150 EJ 9 PET CD2 CAP -0.115000 12.0110 0 27151 EJ 9 PET HD2 HP 0.115000 1.0080 0 27152 EJ 9 PET CE2 CAP -0.115000 12.0110 0 27153 EJ 9 PET HE2 HP 0.115000 1.0080 0 27154 EJ 9 PET CZ CAP 0.100000 12.0110 0 27155 EJ 9 PET C2 CL 0.630000 12.0110 0 27156 EJ 9 PET O21 OBL -0.520000 15.9990 0 27157 EJ 9 PET O22 OSL -0.340000 15.9990 0 27158 EJ 9 PET C4 CTL2 -0.050000 12.0110 0 27159 EJ 9 PET H41 HAL2 0.090000 1.0080 0 27160 EJ 9 PET H42 HAL2 0.090000 1.0080 0 27161 EK 1 PET C2 CD 0.750000 12.0110 0 27162 EK 1 PET O21 OB -0.550000 15.9990 0 27163 EK 1 PET O22 OH1 -0.610000 15.9990 0 27164 EK 1 PET CZ CAP -0.030000 12.0110 0 27165 EK 1 PET H22 H 0.440000 1.0080 0 27166 EK 1 PET CD1 CAP -0.115000 12.0110 0 27167 EK 1 PET HD1 HP 0.115000 1.0080 0 27168 EK 1 PET CE1 CAP -0.115000 12.0110 0 27169 EK 1 PET HE1 HP 0.115000 1.0080 0 27170 EK 1 PET CD2 CAP -0.115000 12.0110 0 27171 EK 1 PET HD2 HP 0.115000 1.0080 0 27172 EK 1 PET CE2 CAP -0.115000 12.0110 0 27173 EK 1 PET HE2 HP 0.115000 1.0080 0 27174 EK 1 PET CG CAP 0.100000 12.0110 0 27175 EK 1 PET C1 CL 0.630000 12.0110 0 27176 EK 1 PET O11 OBL -0.520000 15.9990 0 27177 EK 1 PET O12 OSL -0.340000 15.9990 0 27178 EK 1 PET C3 CTL2 -0.050000 12.0110 0 27179 EK 1 PET H31 HAL2 0.090000 1.0080 0 27180 EK 1 PET H32 HAL2 0.090000 1.0080 0 27181 EK 2 PET CD1 CAP -0.115000 12.0110 0 27182 EK 2 PET HD1 HP 0.115000 1.0080 0 27183 EK 2 PET CE1 CAP -0.115000 12.0110 0 27184 EK 2 PET HE1 HP 0.115000 1.0080 0 27185 EK 2 PET CD2 CAP -0.115000 12.0110 0 27186 EK 2 PET HD2 HP 0.115000 1.0080 0 27187 EK 2 PET CE2 CAP -0.115000 12.0110 0 27188 EK 2 PET HE2 HP 0.115000 1.0080 0 27189 EK 2 PET CG CAP 0.100000 12.0110 0 27190 EK 2 PET C1 CL 0.630000 12.0110 0 27191 EK 2 PET O11 OBL -0.520000 15.9990 0 27192 EK 2 PET O12 OSL -0.340000 15.9990 0 27193 EK 2 PET C3 CTL2 -0.050000 12.0110 0 27194 EK 2 PET H31 HAL2 0.090000 1.0080 0 27195 EK 2 PET H32 HAL2 0.090000 1.0080 0 27196 EK 2 PET CZ CAP 0.100000 12.0110 0 27197 EK 2 PET C2 CL 0.630000 12.0110 0 27198 EK 2 PET O21 OBL -0.520000 15.9990 0 27199 EK 2 PET O22 OSL -0.340000 15.9990 0 27200 EK 2 PET C4 CTL2 -0.050000 12.0110 0 27201 EK 2 PET H41 HAL2 0.090000 1.0080 0 27202 EK 2 PET H42 HAL2 0.090000 1.0080 0 27203 EK 3 PET CD1 CAP -0.115000 12.0110 0 27204 EK 3 PET HD1 HP 0.115000 1.0080 0 27205 EK 3 PET CE1 CAP -0.115000 12.0110 0 27206 EK 3 PET HE1 HP 0.115000 1.0080 0 27207 EK 3 PET CD2 CAP -0.115000 12.0110 0 27208 EK 3 PET HD2 HP 0.115000 1.0080 0 27209 EK 3 PET CE2 CAP -0.115000 12.0110 0 27210 EK 3 PET HE2 HP 0.115000 1.0080 0 27211 EK 3 PET CG CAP 0.100000 12.0110 0 27212 EK 3 PET C1 CL 0.630000 12.0110 0 27213 EK 3 PET O11 OBL -0.520000 15.9990 0 27214 EK 3 PET O12 OSL -0.340000 15.9990 0 27215 EK 3 PET C3 CTL2 -0.050000 12.0110 0 27216 EK 3 PET H31 HAL2 0.090000 1.0080 0 27217 EK 3 PET H32 HAL2 0.090000 1.0080 0 27218 EK 3 PET CZ CAP 0.100000 12.0110 0 27219 EK 3 PET C2 CL 0.630000 12.0110 0 27220 EK 3 PET O21 OBL -0.520000 15.9990 0 27221 EK 3 PET O22 OSL -0.340000 15.9990 0 27222 EK 3 PET C4 CTL2 -0.050000 12.0110 0 27223 EK 3 PET H41 HAL2 0.090000 1.0080 0 27224 EK 3 PET H42 HAL2 0.090000 1.0080 0 27225 EK 4 PET CD1 CAP -0.115000 12.0110 0 27226 EK 4 PET HD1 HP 0.115000 1.0080 0 27227 EK 4 PET CE1 CAP -0.115000 12.0110 0 27228 EK 4 PET HE1 HP 0.115000 1.0080 0 27229 EK 4 PET CD2 CAP -0.115000 12.0110 0 27230 EK 4 PET HD2 HP 0.115000 1.0080 0 27231 EK 4 PET CE2 CAP -0.115000 12.0110 0 27232 EK 4 PET HE2 HP 0.115000 1.0080 0 27233 EK 4 PET CG CAP 0.100000 12.0110 0 27234 EK 4 PET C1 CL 0.630000 12.0110 0 27235 EK 4 PET O11 OBL -0.520000 15.9990 0 27236 EK 4 PET O12 OSL -0.340000 15.9990 0 27237 EK 4 PET C3 CTL2 -0.050000 12.0110 0 27238 EK 4 PET H31 HAL2 0.090000 1.0080 0 27239 EK 4 PET H32 HAL2 0.090000 1.0080 0 27240 EK 4 PET CZ CAP 0.100000 12.0110 0 27241 EK 4 PET C2 CL 0.630000 12.0110 0 27242 EK 4 PET O21 OBL -0.520000 15.9990 0 27243 EK 4 PET O22 OSL -0.340000 15.9990 0 27244 EK 4 PET C4 CTL2 -0.050000 12.0110 0 27245 EK 4 PET H41 HAL2 0.090000 1.0080 0 27246 EK 4 PET H42 HAL2 0.090000 1.0080 0 27247 EK 5 PET CD1 CAP -0.115000 12.0110 0 27248 EK 5 PET HD1 HP 0.115000 1.0080 0 27249 EK 5 PET CE1 CAP -0.115000 12.0110 0 27250 EK 5 PET HE1 HP 0.115000 1.0080 0 27251 EK 5 PET CD2 CAP -0.115000 12.0110 0 27252 EK 5 PET HD2 HP 0.115000 1.0080 0 27253 EK 5 PET CE2 CAP -0.115000 12.0110 0 27254 EK 5 PET HE2 HP 0.115000 1.0080 0 27255 EK 5 PET CG CAP 0.100000 12.0110 0 27256 EK 5 PET C1 CL 0.630000 12.0110 0 27257 EK 5 PET O11 OBL -0.520000 15.9990 0 27258 EK 5 PET O12 OSL -0.340000 15.9990 0 27259 EK 5 PET C3 CTL2 -0.050000 12.0110 0 27260 EK 5 PET H31 HAL2 0.090000 1.0080 0 27261 EK 5 PET H32 HAL2 0.090000 1.0080 0 27262 EK 5 PET CZ CAP 0.100000 12.0110 0 27263 EK 5 PET C2 CL 0.630000 12.0110 0 27264 EK 5 PET O21 OBL -0.520000 15.9990 0 27265 EK 5 PET O22 OSL -0.340000 15.9990 0 27266 EK 5 PET C4 CTL2 -0.050000 12.0110 0 27267 EK 5 PET H41 HAL2 0.090000 1.0080 0 27268 EK 5 PET H42 HAL2 0.090000 1.0080 0 27269 EK 6 PET CD1 CAP -0.115000 12.0110 0 27270 EK 6 PET HD1 HP 0.115000 1.0080 0 27271 EK 6 PET CE1 CAP -0.115000 12.0110 0 27272 EK 6 PET HE1 HP 0.115000 1.0080 0 27273 EK 6 PET CD2 CAP -0.115000 12.0110 0 27274 EK 6 PET HD2 HP 0.115000 1.0080 0 27275 EK 6 PET CE2 CAP -0.115000 12.0110 0 27276 EK 6 PET HE2 HP 0.115000 1.0080 0 27277 EK 6 PET CG CAP 0.100000 12.0110 0 27278 EK 6 PET C1 CL 0.630000 12.0110 0 27279 EK 6 PET O11 OBL -0.520000 15.9990 0 27280 EK 6 PET O12 OSL -0.340000 15.9990 0 27281 EK 6 PET C3 CTL2 -0.050000 12.0110 0 27282 EK 6 PET H31 HAL2 0.090000 1.0080 0 27283 EK 6 PET H32 HAL2 0.090000 1.0080 0 27284 EK 6 PET CZ CAP 0.100000 12.0110 0 27285 EK 6 PET C2 CL 0.630000 12.0110 0 27286 EK 6 PET O21 OBL -0.520000 15.9990 0 27287 EK 6 PET O22 OSL -0.340000 15.9990 0 27288 EK 6 PET C4 CTL2 -0.050000 12.0110 0 27289 EK 6 PET H41 HAL2 0.090000 1.0080 0 27290 EK 6 PET H42 HAL2 0.090000 1.0080 0 27291 EK 7 PET CD1 CAP -0.115000 12.0110 0 27292 EK 7 PET HD1 HP 0.115000 1.0080 0 27293 EK 7 PET CE1 CAP -0.115000 12.0110 0 27294 EK 7 PET HE1 HP 0.115000 1.0080 0 27295 EK 7 PET CD2 CAP -0.115000 12.0110 0 27296 EK 7 PET HD2 HP 0.115000 1.0080 0 27297 EK 7 PET CE2 CAP -0.115000 12.0110 0 27298 EK 7 PET HE2 HP 0.115000 1.0080 0 27299 EK 7 PET CG CAP 0.100000 12.0110 0 27300 EK 7 PET C1 CL 0.630000 12.0110 0 27301 EK 7 PET O11 OBL -0.520000 15.9990 0 27302 EK 7 PET O12 OSL -0.340000 15.9990 0 27303 EK 7 PET C3 CTL2 -0.050000 12.0110 0 27304 EK 7 PET H31 HAL2 0.090000 1.0080 0 27305 EK 7 PET H32 HAL2 0.090000 1.0080 0 27306 EK 7 PET CZ CAP 0.100000 12.0110 0 27307 EK 7 PET C2 CL 0.630000 12.0110 0 27308 EK 7 PET O21 OBL -0.520000 15.9990 0 27309 EK 7 PET O22 OSL -0.340000 15.9990 0 27310 EK 7 PET C4 CTL2 -0.050000 12.0110 0 27311 EK 7 PET H41 HAL2 0.090000 1.0080 0 27312 EK 7 PET H42 HAL2 0.090000 1.0080 0 27313 EK 8 PET CD1 CAP -0.115000 12.0110 0 27314 EK 8 PET HD1 HP 0.115000 1.0080 0 27315 EK 8 PET CE1 CAP -0.115000 12.0110 0 27316 EK 8 PET HE1 HP 0.115000 1.0080 0 27317 EK 8 PET CD2 CAP -0.115000 12.0110 0 27318 EK 8 PET HD2 HP 0.115000 1.0080 0 27319 EK 8 PET CE2 CAP -0.115000 12.0110 0 27320 EK 8 PET HE2 HP 0.115000 1.0080 0 27321 EK 8 PET CG CAP 0.100000 12.0110 0 27322 EK 8 PET C1 CL 0.630000 12.0110 0 27323 EK 8 PET O11 OBL -0.520000 15.9990 0 27324 EK 8 PET O12 OSL -0.340000 15.9990 0 27325 EK 8 PET C3 CTL2 -0.050000 12.0110 0 27326 EK 8 PET H31 HAL2 0.090000 1.0080 0 27327 EK 8 PET H32 HAL2 0.090000 1.0080 0 27328 EK 8 PET CZ CAP 0.100000 12.0110 0 27329 EK 8 PET C2 CL 0.630000 12.0110 0 27330 EK 8 PET O21 OBL -0.520000 15.9990 0 27331 EK 8 PET O22 OSL -0.340000 15.9990 0 27332 EK 8 PET C4 CTL2 -0.050000 12.0110 0 27333 EK 8 PET H41 HAL2 0.090000 1.0080 0 27334 EK 8 PET H42 HAL2 0.090000 1.0080 0 27335 EK 9 PET C1 CD 0.750000 12.0110 0 27336 EK 9 PET O11 OB -0.550000 15.9990 0 27337 EK 9 PET O12 OH1 -0.610000 15.9990 0 27338 EK 9 PET CG CAP -0.030000 12.0110 0 27339 EK 9 PET H12 H 0.440000 1.0080 0 27340 EK 9 PET CD1 CAP -0.115000 12.0110 0 27341 EK 9 PET HD1 HP 0.115000 1.0080 0 27342 EK 9 PET CE1 CAP -0.115000 12.0110 0 27343 EK 9 PET HE1 HP 0.115000 1.0080 0 27344 EK 9 PET CD2 CAP -0.115000 12.0110 0 27345 EK 9 PET HD2 HP 0.115000 1.0080 0 27346 EK 9 PET CE2 CAP -0.115000 12.0110 0 27347 EK 9 PET HE2 HP 0.115000 1.0080 0 27348 EK 9 PET CZ CAP 0.100000 12.0110 0 27349 EK 9 PET C2 CL 0.630000 12.0110 0 27350 EK 9 PET O21 OBL -0.520000 15.9990 0 27351 EK 9 PET O22 OSL -0.340000 15.9990 0 27352 EK 9 PET C4 CTL2 -0.050000 12.0110 0 27353 EK 9 PET H41 HAL2 0.090000 1.0080 0 27354 EK 9 PET H42 HAL2 0.090000 1.0080 0 27355 EL 1 PET C2 CD 0.750000 12.0110 0 27356 EL 1 PET O21 OB -0.550000 15.9990 0 27357 EL 1 PET O22 OH1 -0.610000 15.9990 0 27358 EL 1 PET CZ CAP -0.030000 12.0110 0 27359 EL 1 PET H22 H 0.440000 1.0080 0 27360 EL 1 PET CD1 CAP -0.115000 12.0110 0 27361 EL 1 PET HD1 HP 0.115000 1.0080 0 27362 EL 1 PET CE1 CAP -0.115000 12.0110 0 27363 EL 1 PET HE1 HP 0.115000 1.0080 0 27364 EL 1 PET CD2 CAP -0.115000 12.0110 0 27365 EL 1 PET HD2 HP 0.115000 1.0080 0 27366 EL 1 PET CE2 CAP -0.115000 12.0110 0 27367 EL 1 PET HE2 HP 0.115000 1.0080 0 27368 EL 1 PET CG CAP 0.100000 12.0110 0 27369 EL 1 PET C1 CL 0.630000 12.0110 0 27370 EL 1 PET O11 OBL -0.520000 15.9990 0 27371 EL 1 PET O12 OSL -0.340000 15.9990 0 27372 EL 1 PET C3 CTL2 -0.050000 12.0110 0 27373 EL 1 PET H31 HAL2 0.090000 1.0080 0 27374 EL 1 PET H32 HAL2 0.090000 1.0080 0 27375 EL 2 PET CD1 CAP -0.115000 12.0110 0 27376 EL 2 PET HD1 HP 0.115000 1.0080 0 27377 EL 2 PET CE1 CAP -0.115000 12.0110 0 27378 EL 2 PET HE1 HP 0.115000 1.0080 0 27379 EL 2 PET CD2 CAP -0.115000 12.0110 0 27380 EL 2 PET HD2 HP 0.115000 1.0080 0 27381 EL 2 PET CE2 CAP -0.115000 12.0110 0 27382 EL 2 PET HE2 HP 0.115000 1.0080 0 27383 EL 2 PET CG CAP 0.100000 12.0110 0 27384 EL 2 PET C1 CL 0.630000 12.0110 0 27385 EL 2 PET O11 OBL -0.520000 15.9990 0 27386 EL 2 PET O12 OSL -0.340000 15.9990 0 27387 EL 2 PET C3 CTL2 -0.050000 12.0110 0 27388 EL 2 PET H31 HAL2 0.090000 1.0080 0 27389 EL 2 PET H32 HAL2 0.090000 1.0080 0 27390 EL 2 PET CZ CAP 0.100000 12.0110 0 27391 EL 2 PET C2 CL 0.630000 12.0110 0 27392 EL 2 PET O21 OBL -0.520000 15.9990 0 27393 EL 2 PET O22 OSL -0.340000 15.9990 0 27394 EL 2 PET C4 CTL2 -0.050000 12.0110 0 27395 EL 2 PET H41 HAL2 0.090000 1.0080 0 27396 EL 2 PET H42 HAL2 0.090000 1.0080 0 27397 EL 3 PET CD1 CAP -0.115000 12.0110 0 27398 EL 3 PET HD1 HP 0.115000 1.0080 0 27399 EL 3 PET CE1 CAP -0.115000 12.0110 0 27400 EL 3 PET HE1 HP 0.115000 1.0080 0 27401 EL 3 PET CD2 CAP -0.115000 12.0110 0 27402 EL 3 PET HD2 HP 0.115000 1.0080 0 27403 EL 3 PET CE2 CAP -0.115000 12.0110 0 27404 EL 3 PET HE2 HP 0.115000 1.0080 0 27405 EL 3 PET CG CAP 0.100000 12.0110 0 27406 EL 3 PET C1 CL 0.630000 12.0110 0 27407 EL 3 PET O11 OBL -0.520000 15.9990 0 27408 EL 3 PET O12 OSL -0.340000 15.9990 0 27409 EL 3 PET C3 CTL2 -0.050000 12.0110 0 27410 EL 3 PET H31 HAL2 0.090000 1.0080 0 27411 EL 3 PET H32 HAL2 0.090000 1.0080 0 27412 EL 3 PET CZ CAP 0.100000 12.0110 0 27413 EL 3 PET C2 CL 0.630000 12.0110 0 27414 EL 3 PET O21 OBL -0.520000 15.9990 0 27415 EL 3 PET O22 OSL -0.340000 15.9990 0 27416 EL 3 PET C4 CTL2 -0.050000 12.0110 0 27417 EL 3 PET H41 HAL2 0.090000 1.0080 0 27418 EL 3 PET H42 HAL2 0.090000 1.0080 0 27419 EL 4 PET CD1 CAP -0.115000 12.0110 0 27420 EL 4 PET HD1 HP 0.115000 1.0080 0 27421 EL 4 PET CE1 CAP -0.115000 12.0110 0 27422 EL 4 PET HE1 HP 0.115000 1.0080 0 27423 EL 4 PET CD2 CAP -0.115000 12.0110 0 27424 EL 4 PET HD2 HP 0.115000 1.0080 0 27425 EL 4 PET CE2 CAP -0.115000 12.0110 0 27426 EL 4 PET HE2 HP 0.115000 1.0080 0 27427 EL 4 PET CG CAP 0.100000 12.0110 0 27428 EL 4 PET C1 CL 0.630000 12.0110 0 27429 EL 4 PET O11 OBL -0.520000 15.9990 0 27430 EL 4 PET O12 OSL -0.340000 15.9990 0 27431 EL 4 PET C3 CTL2 -0.050000 12.0110 0 27432 EL 4 PET H31 HAL2 0.090000 1.0080 0 27433 EL 4 PET H32 HAL2 0.090000 1.0080 0 27434 EL 4 PET CZ CAP 0.100000 12.0110 0 27435 EL 4 PET C2 CL 0.630000 12.0110 0 27436 EL 4 PET O21 OBL -0.520000 15.9990 0 27437 EL 4 PET O22 OSL -0.340000 15.9990 0 27438 EL 4 PET C4 CTL2 -0.050000 12.0110 0 27439 EL 4 PET H41 HAL2 0.090000 1.0080 0 27440 EL 4 PET H42 HAL2 0.090000 1.0080 0 27441 EL 5 PET CD1 CAP -0.115000 12.0110 0 27442 EL 5 PET HD1 HP 0.115000 1.0080 0 27443 EL 5 PET CE1 CAP -0.115000 12.0110 0 27444 EL 5 PET HE1 HP 0.115000 1.0080 0 27445 EL 5 PET CD2 CAP -0.115000 12.0110 0 27446 EL 5 PET HD2 HP 0.115000 1.0080 0 27447 EL 5 PET CE2 CAP -0.115000 12.0110 0 27448 EL 5 PET HE2 HP 0.115000 1.0080 0 27449 EL 5 PET CG CAP 0.100000 12.0110 0 27450 EL 5 PET C1 CL 0.630000 12.0110 0 27451 EL 5 PET O11 OBL -0.520000 15.9990 0 27452 EL 5 PET O12 OSL -0.340000 15.9990 0 27453 EL 5 PET C3 CTL2 -0.050000 12.0110 0 27454 EL 5 PET H31 HAL2 0.090000 1.0080 0 27455 EL 5 PET H32 HAL2 0.090000 1.0080 0 27456 EL 5 PET CZ CAP 0.100000 12.0110 0 27457 EL 5 PET C2 CL 0.630000 12.0110 0 27458 EL 5 PET O21 OBL -0.520000 15.9990 0 27459 EL 5 PET O22 OSL -0.340000 15.9990 0 27460 EL 5 PET C4 CTL2 -0.050000 12.0110 0 27461 EL 5 PET H41 HAL2 0.090000 1.0080 0 27462 EL 5 PET H42 HAL2 0.090000 1.0080 0 27463 EL 6 PET CD1 CAP -0.115000 12.0110 0 27464 EL 6 PET HD1 HP 0.115000 1.0080 0 27465 EL 6 PET CE1 CAP -0.115000 12.0110 0 27466 EL 6 PET HE1 HP 0.115000 1.0080 0 27467 EL 6 PET CD2 CAP -0.115000 12.0110 0 27468 EL 6 PET HD2 HP 0.115000 1.0080 0 27469 EL 6 PET CE2 CAP -0.115000 12.0110 0 27470 EL 6 PET HE2 HP 0.115000 1.0080 0 27471 EL 6 PET CG CAP 0.100000 12.0110 0 27472 EL 6 PET C1 CL 0.630000 12.0110 0 27473 EL 6 PET O11 OBL -0.520000 15.9990 0 27474 EL 6 PET O12 OSL -0.340000 15.9990 0 27475 EL 6 PET C3 CTL2 -0.050000 12.0110 0 27476 EL 6 PET H31 HAL2 0.090000 1.0080 0 27477 EL 6 PET H32 HAL2 0.090000 1.0080 0 27478 EL 6 PET CZ CAP 0.100000 12.0110 0 27479 EL 6 PET C2 CL 0.630000 12.0110 0 27480 EL 6 PET O21 OBL -0.520000 15.9990 0 27481 EL 6 PET O22 OSL -0.340000 15.9990 0 27482 EL 6 PET C4 CTL2 -0.050000 12.0110 0 27483 EL 6 PET H41 HAL2 0.090000 1.0080 0 27484 EL 6 PET H42 HAL2 0.090000 1.0080 0 27485 EL 7 PET CD1 CAP -0.115000 12.0110 0 27486 EL 7 PET HD1 HP 0.115000 1.0080 0 27487 EL 7 PET CE1 CAP -0.115000 12.0110 0 27488 EL 7 PET HE1 HP 0.115000 1.0080 0 27489 EL 7 PET CD2 CAP -0.115000 12.0110 0 27490 EL 7 PET HD2 HP 0.115000 1.0080 0 27491 EL 7 PET CE2 CAP -0.115000 12.0110 0 27492 EL 7 PET HE2 HP 0.115000 1.0080 0 27493 EL 7 PET CG CAP 0.100000 12.0110 0 27494 EL 7 PET C1 CL 0.630000 12.0110 0 27495 EL 7 PET O11 OBL -0.520000 15.9990 0 27496 EL 7 PET O12 OSL -0.340000 15.9990 0 27497 EL 7 PET C3 CTL2 -0.050000 12.0110 0 27498 EL 7 PET H31 HAL2 0.090000 1.0080 0 27499 EL 7 PET H32 HAL2 0.090000 1.0080 0 27500 EL 7 PET CZ CAP 0.100000 12.0110 0 27501 EL 7 PET C2 CL 0.630000 12.0110 0 27502 EL 7 PET O21 OBL -0.520000 15.9990 0 27503 EL 7 PET O22 OSL -0.340000 15.9990 0 27504 EL 7 PET C4 CTL2 -0.050000 12.0110 0 27505 EL 7 PET H41 HAL2 0.090000 1.0080 0 27506 EL 7 PET H42 HAL2 0.090000 1.0080 0 27507 EL 8 PET CD1 CAP -0.115000 12.0110 0 27508 EL 8 PET HD1 HP 0.115000 1.0080 0 27509 EL 8 PET CE1 CAP -0.115000 12.0110 0 27510 EL 8 PET HE1 HP 0.115000 1.0080 0 27511 EL 8 PET CD2 CAP -0.115000 12.0110 0 27512 EL 8 PET HD2 HP 0.115000 1.0080 0 27513 EL 8 PET CE2 CAP -0.115000 12.0110 0 27514 EL 8 PET HE2 HP 0.115000 1.0080 0 27515 EL 8 PET CG CAP 0.100000 12.0110 0 27516 EL 8 PET C1 CL 0.630000 12.0110 0 27517 EL 8 PET O11 OBL -0.520000 15.9990 0 27518 EL 8 PET O12 OSL -0.340000 15.9990 0 27519 EL 8 PET C3 CTL2 -0.050000 12.0110 0 27520 EL 8 PET H31 HAL2 0.090000 1.0080 0 27521 EL 8 PET H32 HAL2 0.090000 1.0080 0 27522 EL 8 PET CZ CAP 0.100000 12.0110 0 27523 EL 8 PET C2 CL 0.630000 12.0110 0 27524 EL 8 PET O21 OBL -0.520000 15.9990 0 27525 EL 8 PET O22 OSL -0.340000 15.9990 0 27526 EL 8 PET C4 CTL2 -0.050000 12.0110 0 27527 EL 8 PET H41 HAL2 0.090000 1.0080 0 27528 EL 8 PET H42 HAL2 0.090000 1.0080 0 27529 EL 9 PET C1 CD 0.750000 12.0110 0 27530 EL 9 PET O11 OB -0.550000 15.9990 0 27531 EL 9 PET O12 OH1 -0.610000 15.9990 0 27532 EL 9 PET CG CAP -0.030000 12.0110 0 27533 EL 9 PET H12 H 0.440000 1.0080 0 27534 EL 9 PET CD1 CAP -0.115000 12.0110 0 27535 EL 9 PET HD1 HP 0.115000 1.0080 0 27536 EL 9 PET CE1 CAP -0.115000 12.0110 0 27537 EL 9 PET HE1 HP 0.115000 1.0080 0 27538 EL 9 PET CD2 CAP -0.115000 12.0110 0 27539 EL 9 PET HD2 HP 0.115000 1.0080 0 27540 EL 9 PET CE2 CAP -0.115000 12.0110 0 27541 EL 9 PET HE2 HP 0.115000 1.0080 0 27542 EL 9 PET CZ CAP 0.100000 12.0110 0 27543 EL 9 PET C2 CL 0.630000 12.0110 0 27544 EL 9 PET O21 OBL -0.520000 15.9990 0 27545 EL 9 PET O22 OSL -0.340000 15.9990 0 27546 EL 9 PET C4 CTL2 -0.050000 12.0110 0 27547 EL 9 PET H41 HAL2 0.090000 1.0080 0 27548 EL 9 PET H42 HAL2 0.090000 1.0080 0 27549 EM 1 PET C2 CD 0.750000 12.0110 0 27550 EM 1 PET O21 OB -0.550000 15.9990 0 27551 EM 1 PET O22 OH1 -0.610000 15.9990 0 27552 EM 1 PET CZ CAP -0.030000 12.0110 0 27553 EM 1 PET H22 H 0.440000 1.0080 0 27554 EM 1 PET CD1 CAP -0.115000 12.0110 0 27555 EM 1 PET HD1 HP 0.115000 1.0080 0 27556 EM 1 PET CE1 CAP -0.115000 12.0110 0 27557 EM 1 PET HE1 HP 0.115000 1.0080 0 27558 EM 1 PET CD2 CAP -0.115000 12.0110 0 27559 EM 1 PET HD2 HP 0.115000 1.0080 0 27560 EM 1 PET CE2 CAP -0.115000 12.0110 0 27561 EM 1 PET HE2 HP 0.115000 1.0080 0 27562 EM 1 PET CG CAP 0.100000 12.0110 0 27563 EM 1 PET C1 CL 0.630000 12.0110 0 27564 EM 1 PET O11 OBL -0.520000 15.9990 0 27565 EM 1 PET O12 OSL -0.340000 15.9990 0 27566 EM 1 PET C3 CTL2 -0.050000 12.0110 0 27567 EM 1 PET H31 HAL2 0.090000 1.0080 0 27568 EM 1 PET H32 HAL2 0.090000 1.0080 0 27569 EM 2 PET CD1 CAP -0.115000 12.0110 0 27570 EM 2 PET HD1 HP 0.115000 1.0080 0 27571 EM 2 PET CE1 CAP -0.115000 12.0110 0 27572 EM 2 PET HE1 HP 0.115000 1.0080 0 27573 EM 2 PET CD2 CAP -0.115000 12.0110 0 27574 EM 2 PET HD2 HP 0.115000 1.0080 0 27575 EM 2 PET CE2 CAP -0.115000 12.0110 0 27576 EM 2 PET HE2 HP 0.115000 1.0080 0 27577 EM 2 PET CG CAP 0.100000 12.0110 0 27578 EM 2 PET C1 CL 0.630000 12.0110 0 27579 EM 2 PET O11 OBL -0.520000 15.9990 0 27580 EM 2 PET O12 OSL -0.340000 15.9990 0 27581 EM 2 PET C3 CTL2 -0.050000 12.0110 0 27582 EM 2 PET H31 HAL2 0.090000 1.0080 0 27583 EM 2 PET H32 HAL2 0.090000 1.0080 0 27584 EM 2 PET CZ CAP 0.100000 12.0110 0 27585 EM 2 PET C2 CL 0.630000 12.0110 0 27586 EM 2 PET O21 OBL -0.520000 15.9990 0 27587 EM 2 PET O22 OSL -0.340000 15.9990 0 27588 EM 2 PET C4 CTL2 -0.050000 12.0110 0 27589 EM 2 PET H41 HAL2 0.090000 1.0080 0 27590 EM 2 PET H42 HAL2 0.090000 1.0080 0 27591 EM 3 PET CD1 CAP -0.115000 12.0110 0 27592 EM 3 PET HD1 HP 0.115000 1.0080 0 27593 EM 3 PET CE1 CAP -0.115000 12.0110 0 27594 EM 3 PET HE1 HP 0.115000 1.0080 0 27595 EM 3 PET CD2 CAP -0.115000 12.0110 0 27596 EM 3 PET HD2 HP 0.115000 1.0080 0 27597 EM 3 PET CE2 CAP -0.115000 12.0110 0 27598 EM 3 PET HE2 HP 0.115000 1.0080 0 27599 EM 3 PET CG CAP 0.100000 12.0110 0 27600 EM 3 PET C1 CL 0.630000 12.0110 0 27601 EM 3 PET O11 OBL -0.520000 15.9990 0 27602 EM 3 PET O12 OSL -0.340000 15.9990 0 27603 EM 3 PET C3 CTL2 -0.050000 12.0110 0 27604 EM 3 PET H31 HAL2 0.090000 1.0080 0 27605 EM 3 PET H32 HAL2 0.090000 1.0080 0 27606 EM 3 PET CZ CAP 0.100000 12.0110 0 27607 EM 3 PET C2 CL 0.630000 12.0110 0 27608 EM 3 PET O21 OBL -0.520000 15.9990 0 27609 EM 3 PET O22 OSL -0.340000 15.9990 0 27610 EM 3 PET C4 CTL2 -0.050000 12.0110 0 27611 EM 3 PET H41 HAL2 0.090000 1.0080 0 27612 EM 3 PET H42 HAL2 0.090000 1.0080 0 27613 EM 4 PET CD1 CAP -0.115000 12.0110 0 27614 EM 4 PET HD1 HP 0.115000 1.0080 0 27615 EM 4 PET CE1 CAP -0.115000 12.0110 0 27616 EM 4 PET HE1 HP 0.115000 1.0080 0 27617 EM 4 PET CD2 CAP -0.115000 12.0110 0 27618 EM 4 PET HD2 HP 0.115000 1.0080 0 27619 EM 4 PET CE2 CAP -0.115000 12.0110 0 27620 EM 4 PET HE2 HP 0.115000 1.0080 0 27621 EM 4 PET CG CAP 0.100000 12.0110 0 27622 EM 4 PET C1 CL 0.630000 12.0110 0 27623 EM 4 PET O11 OBL -0.520000 15.9990 0 27624 EM 4 PET O12 OSL -0.340000 15.9990 0 27625 EM 4 PET C3 CTL2 -0.050000 12.0110 0 27626 EM 4 PET H31 HAL2 0.090000 1.0080 0 27627 EM 4 PET H32 HAL2 0.090000 1.0080 0 27628 EM 4 PET CZ CAP 0.100000 12.0110 0 27629 EM 4 PET C2 CL 0.630000 12.0110 0 27630 EM 4 PET O21 OBL -0.520000 15.9990 0 27631 EM 4 PET O22 OSL -0.340000 15.9990 0 27632 EM 4 PET C4 CTL2 -0.050000 12.0110 0 27633 EM 4 PET H41 HAL2 0.090000 1.0080 0 27634 EM 4 PET H42 HAL2 0.090000 1.0080 0 27635 EM 5 PET CD1 CAP -0.115000 12.0110 0 27636 EM 5 PET HD1 HP 0.115000 1.0080 0 27637 EM 5 PET CE1 CAP -0.115000 12.0110 0 27638 EM 5 PET HE1 HP 0.115000 1.0080 0 27639 EM 5 PET CD2 CAP -0.115000 12.0110 0 27640 EM 5 PET HD2 HP 0.115000 1.0080 0 27641 EM 5 PET CE2 CAP -0.115000 12.0110 0 27642 EM 5 PET HE2 HP 0.115000 1.0080 0 27643 EM 5 PET CG CAP 0.100000 12.0110 0 27644 EM 5 PET C1 CL 0.630000 12.0110 0 27645 EM 5 PET O11 OBL -0.520000 15.9990 0 27646 EM 5 PET O12 OSL -0.340000 15.9990 0 27647 EM 5 PET C3 CTL2 -0.050000 12.0110 0 27648 EM 5 PET H31 HAL2 0.090000 1.0080 0 27649 EM 5 PET H32 HAL2 0.090000 1.0080 0 27650 EM 5 PET CZ CAP 0.100000 12.0110 0 27651 EM 5 PET C2 CL 0.630000 12.0110 0 27652 EM 5 PET O21 OBL -0.520000 15.9990 0 27653 EM 5 PET O22 OSL -0.340000 15.9990 0 27654 EM 5 PET C4 CTL2 -0.050000 12.0110 0 27655 EM 5 PET H41 HAL2 0.090000 1.0080 0 27656 EM 5 PET H42 HAL2 0.090000 1.0080 0 27657 EM 6 PET CD1 CAP -0.115000 12.0110 0 27658 EM 6 PET HD1 HP 0.115000 1.0080 0 27659 EM 6 PET CE1 CAP -0.115000 12.0110 0 27660 EM 6 PET HE1 HP 0.115000 1.0080 0 27661 EM 6 PET CD2 CAP -0.115000 12.0110 0 27662 EM 6 PET HD2 HP 0.115000 1.0080 0 27663 EM 6 PET CE2 CAP -0.115000 12.0110 0 27664 EM 6 PET HE2 HP 0.115000 1.0080 0 27665 EM 6 PET CG CAP 0.100000 12.0110 0 27666 EM 6 PET C1 CL 0.630000 12.0110 0 27667 EM 6 PET O11 OBL -0.520000 15.9990 0 27668 EM 6 PET O12 OSL -0.340000 15.9990 0 27669 EM 6 PET C3 CTL2 -0.050000 12.0110 0 27670 EM 6 PET H31 HAL2 0.090000 1.0080 0 27671 EM 6 PET H32 HAL2 0.090000 1.0080 0 27672 EM 6 PET CZ CAP 0.100000 12.0110 0 27673 EM 6 PET C2 CL 0.630000 12.0110 0 27674 EM 6 PET O21 OBL -0.520000 15.9990 0 27675 EM 6 PET O22 OSL -0.340000 15.9990 0 27676 EM 6 PET C4 CTL2 -0.050000 12.0110 0 27677 EM 6 PET H41 HAL2 0.090000 1.0080 0 27678 EM 6 PET H42 HAL2 0.090000 1.0080 0 27679 EM 7 PET CD1 CAP -0.115000 12.0110 0 27680 EM 7 PET HD1 HP 0.115000 1.0080 0 27681 EM 7 PET CE1 CAP -0.115000 12.0110 0 27682 EM 7 PET HE1 HP 0.115000 1.0080 0 27683 EM 7 PET CD2 CAP -0.115000 12.0110 0 27684 EM 7 PET HD2 HP 0.115000 1.0080 0 27685 EM 7 PET CE2 CAP -0.115000 12.0110 0 27686 EM 7 PET HE2 HP 0.115000 1.0080 0 27687 EM 7 PET CG CAP 0.100000 12.0110 0 27688 EM 7 PET C1 CL 0.630000 12.0110 0 27689 EM 7 PET O11 OBL -0.520000 15.9990 0 27690 EM 7 PET O12 OSL -0.340000 15.9990 0 27691 EM 7 PET C3 CTL2 -0.050000 12.0110 0 27692 EM 7 PET H31 HAL2 0.090000 1.0080 0 27693 EM 7 PET H32 HAL2 0.090000 1.0080 0 27694 EM 7 PET CZ CAP 0.100000 12.0110 0 27695 EM 7 PET C2 CL 0.630000 12.0110 0 27696 EM 7 PET O21 OBL -0.520000 15.9990 0 27697 EM 7 PET O22 OSL -0.340000 15.9990 0 27698 EM 7 PET C4 CTL2 -0.050000 12.0110 0 27699 EM 7 PET H41 HAL2 0.090000 1.0080 0 27700 EM 7 PET H42 HAL2 0.090000 1.0080 0 27701 EM 8 PET CD1 CAP -0.115000 12.0110 0 27702 EM 8 PET HD1 HP 0.115000 1.0080 0 27703 EM 8 PET CE1 CAP -0.115000 12.0110 0 27704 EM 8 PET HE1 HP 0.115000 1.0080 0 27705 EM 8 PET CD2 CAP -0.115000 12.0110 0 27706 EM 8 PET HD2 HP 0.115000 1.0080 0 27707 EM 8 PET CE2 CAP -0.115000 12.0110 0 27708 EM 8 PET HE2 HP 0.115000 1.0080 0 27709 EM 8 PET CG CAP 0.100000 12.0110 0 27710 EM 8 PET C1 CL 0.630000 12.0110 0 27711 EM 8 PET O11 OBL -0.520000 15.9990 0 27712 EM 8 PET O12 OSL -0.340000 15.9990 0 27713 EM 8 PET C3 CTL2 -0.050000 12.0110 0 27714 EM 8 PET H31 HAL2 0.090000 1.0080 0 27715 EM 8 PET H32 HAL2 0.090000 1.0080 0 27716 EM 8 PET CZ CAP 0.100000 12.0110 0 27717 EM 8 PET C2 CL 0.630000 12.0110 0 27718 EM 8 PET O21 OBL -0.520000 15.9990 0 27719 EM 8 PET O22 OSL -0.340000 15.9990 0 27720 EM 8 PET C4 CTL2 -0.050000 12.0110 0 27721 EM 8 PET H41 HAL2 0.090000 1.0080 0 27722 EM 8 PET H42 HAL2 0.090000 1.0080 0 27723 EM 9 PET C1 CD 0.750000 12.0110 0 27724 EM 9 PET O11 OB -0.550000 15.9990 0 27725 EM 9 PET O12 OH1 -0.610000 15.9990 0 27726 EM 9 PET CG CAP -0.030000 12.0110 0 27727 EM 9 PET H12 H 0.440000 1.0080 0 27728 EM 9 PET CD1 CAP -0.115000 12.0110 0 27729 EM 9 PET HD1 HP 0.115000 1.0080 0 27730 EM 9 PET CE1 CAP -0.115000 12.0110 0 27731 EM 9 PET HE1 HP 0.115000 1.0080 0 27732 EM 9 PET CD2 CAP -0.115000 12.0110 0 27733 EM 9 PET HD2 HP 0.115000 1.0080 0 27734 EM 9 PET CE2 CAP -0.115000 12.0110 0 27735 EM 9 PET HE2 HP 0.115000 1.0080 0 27736 EM 9 PET CZ CAP 0.100000 12.0110 0 27737 EM 9 PET C2 CL 0.630000 12.0110 0 27738 EM 9 PET O21 OBL -0.520000 15.9990 0 27739 EM 9 PET O22 OSL -0.340000 15.9990 0 27740 EM 9 PET C4 CTL2 -0.050000 12.0110 0 27741 EM 9 PET H41 HAL2 0.090000 1.0080 0 27742 EM 9 PET H42 HAL2 0.090000 1.0080 0 27743 EN 1 PET C2 CD 0.750000 12.0110 0 27744 EN 1 PET O21 OB -0.550000 15.9990 0 27745 EN 1 PET O22 OH1 -0.610000 15.9990 0 27746 EN 1 PET CZ CAP -0.030000 12.0110 0 27747 EN 1 PET H22 H 0.440000 1.0080 0 27748 EN 1 PET CD1 CAP -0.115000 12.0110 0 27749 EN 1 PET HD1 HP 0.115000 1.0080 0 27750 EN 1 PET CE1 CAP -0.115000 12.0110 0 27751 EN 1 PET HE1 HP 0.115000 1.0080 0 27752 EN 1 PET CD2 CAP -0.115000 12.0110 0 27753 EN 1 PET HD2 HP 0.115000 1.0080 0 27754 EN 1 PET CE2 CAP -0.115000 12.0110 0 27755 EN 1 PET HE2 HP 0.115000 1.0080 0 27756 EN 1 PET CG CAP 0.100000 12.0110 0 27757 EN 1 PET C1 CL 0.630000 12.0110 0 27758 EN 1 PET O11 OBL -0.520000 15.9990 0 27759 EN 1 PET O12 OSL -0.340000 15.9990 0 27760 EN 1 PET C3 CTL2 -0.050000 12.0110 0 27761 EN 1 PET H31 HAL2 0.090000 1.0080 0 27762 EN 1 PET H32 HAL2 0.090000 1.0080 0 27763 EN 2 PET CD1 CAP -0.115000 12.0110 0 27764 EN 2 PET HD1 HP 0.115000 1.0080 0 27765 EN 2 PET CE1 CAP -0.115000 12.0110 0 27766 EN 2 PET HE1 HP 0.115000 1.0080 0 27767 EN 2 PET CD2 CAP -0.115000 12.0110 0 27768 EN 2 PET HD2 HP 0.115000 1.0080 0 27769 EN 2 PET CE2 CAP -0.115000 12.0110 0 27770 EN 2 PET HE2 HP 0.115000 1.0080 0 27771 EN 2 PET CG CAP 0.100000 12.0110 0 27772 EN 2 PET C1 CL 0.630000 12.0110 0 27773 EN 2 PET O11 OBL -0.520000 15.9990 0 27774 EN 2 PET O12 OSL -0.340000 15.9990 0 27775 EN 2 PET C3 CTL2 -0.050000 12.0110 0 27776 EN 2 PET H31 HAL2 0.090000 1.0080 0 27777 EN 2 PET H32 HAL2 0.090000 1.0080 0 27778 EN 2 PET CZ CAP 0.100000 12.0110 0 27779 EN 2 PET C2 CL 0.630000 12.0110 0 27780 EN 2 PET O21 OBL -0.520000 15.9990 0 27781 EN 2 PET O22 OSL -0.340000 15.9990 0 27782 EN 2 PET C4 CTL2 -0.050000 12.0110 0 27783 EN 2 PET H41 HAL2 0.090000 1.0080 0 27784 EN 2 PET H42 HAL2 0.090000 1.0080 0 27785 EN 3 PET CD1 CAP -0.115000 12.0110 0 27786 EN 3 PET HD1 HP 0.115000 1.0080 0 27787 EN 3 PET CE1 CAP -0.115000 12.0110 0 27788 EN 3 PET HE1 HP 0.115000 1.0080 0 27789 EN 3 PET CD2 CAP -0.115000 12.0110 0 27790 EN 3 PET HD2 HP 0.115000 1.0080 0 27791 EN 3 PET CE2 CAP -0.115000 12.0110 0 27792 EN 3 PET HE2 HP 0.115000 1.0080 0 27793 EN 3 PET CG CAP 0.100000 12.0110 0 27794 EN 3 PET C1 CL 0.630000 12.0110 0 27795 EN 3 PET O11 OBL -0.520000 15.9990 0 27796 EN 3 PET O12 OSL -0.340000 15.9990 0 27797 EN 3 PET C3 CTL2 -0.050000 12.0110 0 27798 EN 3 PET H31 HAL2 0.090000 1.0080 0 27799 EN 3 PET H32 HAL2 0.090000 1.0080 0 27800 EN 3 PET CZ CAP 0.100000 12.0110 0 27801 EN 3 PET C2 CL 0.630000 12.0110 0 27802 EN 3 PET O21 OBL -0.520000 15.9990 0 27803 EN 3 PET O22 OSL -0.340000 15.9990 0 27804 EN 3 PET C4 CTL2 -0.050000 12.0110 0 27805 EN 3 PET H41 HAL2 0.090000 1.0080 0 27806 EN 3 PET H42 HAL2 0.090000 1.0080 0 27807 EN 4 PET CD1 CAP -0.115000 12.0110 0 27808 EN 4 PET HD1 HP 0.115000 1.0080 0 27809 EN 4 PET CE1 CAP -0.115000 12.0110 0 27810 EN 4 PET HE1 HP 0.115000 1.0080 0 27811 EN 4 PET CD2 CAP -0.115000 12.0110 0 27812 EN 4 PET HD2 HP 0.115000 1.0080 0 27813 EN 4 PET CE2 CAP -0.115000 12.0110 0 27814 EN 4 PET HE2 HP 0.115000 1.0080 0 27815 EN 4 PET CG CAP 0.100000 12.0110 0 27816 EN 4 PET C1 CL 0.630000 12.0110 0 27817 EN 4 PET O11 OBL -0.520000 15.9990 0 27818 EN 4 PET O12 OSL -0.340000 15.9990 0 27819 EN 4 PET C3 CTL2 -0.050000 12.0110 0 27820 EN 4 PET H31 HAL2 0.090000 1.0080 0 27821 EN 4 PET H32 HAL2 0.090000 1.0080 0 27822 EN 4 PET CZ CAP 0.100000 12.0110 0 27823 EN 4 PET C2 CL 0.630000 12.0110 0 27824 EN 4 PET O21 OBL -0.520000 15.9990 0 27825 EN 4 PET O22 OSL -0.340000 15.9990 0 27826 EN 4 PET C4 CTL2 -0.050000 12.0110 0 27827 EN 4 PET H41 HAL2 0.090000 1.0080 0 27828 EN 4 PET H42 HAL2 0.090000 1.0080 0 27829 EN 5 PET CD1 CAP -0.115000 12.0110 0 27830 EN 5 PET HD1 HP 0.115000 1.0080 0 27831 EN 5 PET CE1 CAP -0.115000 12.0110 0 27832 EN 5 PET HE1 HP 0.115000 1.0080 0 27833 EN 5 PET CD2 CAP -0.115000 12.0110 0 27834 EN 5 PET HD2 HP 0.115000 1.0080 0 27835 EN 5 PET CE2 CAP -0.115000 12.0110 0 27836 EN 5 PET HE2 HP 0.115000 1.0080 0 27837 EN 5 PET CG CAP 0.100000 12.0110 0 27838 EN 5 PET C1 CL 0.630000 12.0110 0 27839 EN 5 PET O11 OBL -0.520000 15.9990 0 27840 EN 5 PET O12 OSL -0.340000 15.9990 0 27841 EN 5 PET C3 CTL2 -0.050000 12.0110 0 27842 EN 5 PET H31 HAL2 0.090000 1.0080 0 27843 EN 5 PET H32 HAL2 0.090000 1.0080 0 27844 EN 5 PET CZ CAP 0.100000 12.0110 0 27845 EN 5 PET C2 CL 0.630000 12.0110 0 27846 EN 5 PET O21 OBL -0.520000 15.9990 0 27847 EN 5 PET O22 OSL -0.340000 15.9990 0 27848 EN 5 PET C4 CTL2 -0.050000 12.0110 0 27849 EN 5 PET H41 HAL2 0.090000 1.0080 0 27850 EN 5 PET H42 HAL2 0.090000 1.0080 0 27851 EN 6 PET CD1 CAP -0.115000 12.0110 0 27852 EN 6 PET HD1 HP 0.115000 1.0080 0 27853 EN 6 PET CE1 CAP -0.115000 12.0110 0 27854 EN 6 PET HE1 HP 0.115000 1.0080 0 27855 EN 6 PET CD2 CAP -0.115000 12.0110 0 27856 EN 6 PET HD2 HP 0.115000 1.0080 0 27857 EN 6 PET CE2 CAP -0.115000 12.0110 0 27858 EN 6 PET HE2 HP 0.115000 1.0080 0 27859 EN 6 PET CG CAP 0.100000 12.0110 0 27860 EN 6 PET C1 CL 0.630000 12.0110 0 27861 EN 6 PET O11 OBL -0.520000 15.9990 0 27862 EN 6 PET O12 OSL -0.340000 15.9990 0 27863 EN 6 PET C3 CTL2 -0.050000 12.0110 0 27864 EN 6 PET H31 HAL2 0.090000 1.0080 0 27865 EN 6 PET H32 HAL2 0.090000 1.0080 0 27866 EN 6 PET CZ CAP 0.100000 12.0110 0 27867 EN 6 PET C2 CL 0.630000 12.0110 0 27868 EN 6 PET O21 OBL -0.520000 15.9990 0 27869 EN 6 PET O22 OSL -0.340000 15.9990 0 27870 EN 6 PET C4 CTL2 -0.050000 12.0110 0 27871 EN 6 PET H41 HAL2 0.090000 1.0080 0 27872 EN 6 PET H42 HAL2 0.090000 1.0080 0 27873 EN 7 PET CD1 CAP -0.115000 12.0110 0 27874 EN 7 PET HD1 HP 0.115000 1.0080 0 27875 EN 7 PET CE1 CAP -0.115000 12.0110 0 27876 EN 7 PET HE1 HP 0.115000 1.0080 0 27877 EN 7 PET CD2 CAP -0.115000 12.0110 0 27878 EN 7 PET HD2 HP 0.115000 1.0080 0 27879 EN 7 PET CE2 CAP -0.115000 12.0110 0 27880 EN 7 PET HE2 HP 0.115000 1.0080 0 27881 EN 7 PET CG CAP 0.100000 12.0110 0 27882 EN 7 PET C1 CL 0.630000 12.0110 0 27883 EN 7 PET O11 OBL -0.520000 15.9990 0 27884 EN 7 PET O12 OSL -0.340000 15.9990 0 27885 EN 7 PET C3 CTL2 -0.050000 12.0110 0 27886 EN 7 PET H31 HAL2 0.090000 1.0080 0 27887 EN 7 PET H32 HAL2 0.090000 1.0080 0 27888 EN 7 PET CZ CAP 0.100000 12.0110 0 27889 EN 7 PET C2 CL 0.630000 12.0110 0 27890 EN 7 PET O21 OBL -0.520000 15.9990 0 27891 EN 7 PET O22 OSL -0.340000 15.9990 0 27892 EN 7 PET C4 CTL2 -0.050000 12.0110 0 27893 EN 7 PET H41 HAL2 0.090000 1.0080 0 27894 EN 7 PET H42 HAL2 0.090000 1.0080 0 27895 EN 8 PET CD1 CAP -0.115000 12.0110 0 27896 EN 8 PET HD1 HP 0.115000 1.0080 0 27897 EN 8 PET CE1 CAP -0.115000 12.0110 0 27898 EN 8 PET HE1 HP 0.115000 1.0080 0 27899 EN 8 PET CD2 CAP -0.115000 12.0110 0 27900 EN 8 PET HD2 HP 0.115000 1.0080 0 27901 EN 8 PET CE2 CAP -0.115000 12.0110 0 27902 EN 8 PET HE2 HP 0.115000 1.0080 0 27903 EN 8 PET CG CAP 0.100000 12.0110 0 27904 EN 8 PET C1 CL 0.630000 12.0110 0 27905 EN 8 PET O11 OBL -0.520000 15.9990 0 27906 EN 8 PET O12 OSL -0.340000 15.9990 0 27907 EN 8 PET C3 CTL2 -0.050000 12.0110 0 27908 EN 8 PET H31 HAL2 0.090000 1.0080 0 27909 EN 8 PET H32 HAL2 0.090000 1.0080 0 27910 EN 8 PET CZ CAP 0.100000 12.0110 0 27911 EN 8 PET C2 CL 0.630000 12.0110 0 27912 EN 8 PET O21 OBL -0.520000 15.9990 0 27913 EN 8 PET O22 OSL -0.340000 15.9990 0 27914 EN 8 PET C4 CTL2 -0.050000 12.0110 0 27915 EN 8 PET H41 HAL2 0.090000 1.0080 0 27916 EN 8 PET H42 HAL2 0.090000 1.0080 0 27917 EN 9 PET C1 CD 0.750000 12.0110 0 27918 EN 9 PET O11 OB -0.550000 15.9990 0 27919 EN 9 PET O12 OH1 -0.610000 15.9990 0 27920 EN 9 PET CG CAP -0.030000 12.0110 0 27921 EN 9 PET H12 H 0.440000 1.0080 0 27922 EN 9 PET CD1 CAP -0.115000 12.0110 0 27923 EN 9 PET HD1 HP 0.115000 1.0080 0 27924 EN 9 PET CE1 CAP -0.115000 12.0110 0 27925 EN 9 PET HE1 HP 0.115000 1.0080 0 27926 EN 9 PET CD2 CAP -0.115000 12.0110 0 27927 EN 9 PET HD2 HP 0.115000 1.0080 0 27928 EN 9 PET CE2 CAP -0.115000 12.0110 0 27929 EN 9 PET HE2 HP 0.115000 1.0080 0 27930 EN 9 PET CZ CAP 0.100000 12.0110 0 27931 EN 9 PET C2 CL 0.630000 12.0110 0 27932 EN 9 PET O21 OBL -0.520000 15.9990 0 27933 EN 9 PET O22 OSL -0.340000 15.9990 0 27934 EN 9 PET C4 CTL2 -0.050000 12.0110 0 27935 EN 9 PET H41 HAL2 0.090000 1.0080 0 27936 EN 9 PET H42 HAL2 0.090000 1.0080 0 27937 EO 1 PET C2 CD 0.750000 12.0110 0 27938 EO 1 PET O21 OB -0.550000 15.9990 0 27939 EO 1 PET O22 OH1 -0.610000 15.9990 0 27940 EO 1 PET CZ CAP -0.030000 12.0110 0 27941 EO 1 PET H22 H 0.440000 1.0080 0 27942 EO 1 PET CD1 CAP -0.115000 12.0110 0 27943 EO 1 PET HD1 HP 0.115000 1.0080 0 27944 EO 1 PET CE1 CAP -0.115000 12.0110 0 27945 EO 1 PET HE1 HP 0.115000 1.0080 0 27946 EO 1 PET CD2 CAP -0.115000 12.0110 0 27947 EO 1 PET HD2 HP 0.115000 1.0080 0 27948 EO 1 PET CE2 CAP -0.115000 12.0110 0 27949 EO 1 PET HE2 HP 0.115000 1.0080 0 27950 EO 1 PET CG CAP 0.100000 12.0110 0 27951 EO 1 PET C1 CL 0.630000 12.0110 0 27952 EO 1 PET O11 OBL -0.520000 15.9990 0 27953 EO 1 PET O12 OSL -0.340000 15.9990 0 27954 EO 1 PET C3 CTL2 -0.050000 12.0110 0 27955 EO 1 PET H31 HAL2 0.090000 1.0080 0 27956 EO 1 PET H32 HAL2 0.090000 1.0080 0 27957 EO 2 PET CD1 CAP -0.115000 12.0110 0 27958 EO 2 PET HD1 HP 0.115000 1.0080 0 27959 EO 2 PET CE1 CAP -0.115000 12.0110 0 27960 EO 2 PET HE1 HP 0.115000 1.0080 0 27961 EO 2 PET CD2 CAP -0.115000 12.0110 0 27962 EO 2 PET HD2 HP 0.115000 1.0080 0 27963 EO 2 PET CE2 CAP -0.115000 12.0110 0 27964 EO 2 PET HE2 HP 0.115000 1.0080 0 27965 EO 2 PET CG CAP 0.100000 12.0110 0 27966 EO 2 PET C1 CL 0.630000 12.0110 0 27967 EO 2 PET O11 OBL -0.520000 15.9990 0 27968 EO 2 PET O12 OSL -0.340000 15.9990 0 27969 EO 2 PET C3 CTL2 -0.050000 12.0110 0 27970 EO 2 PET H31 HAL2 0.090000 1.0080 0 27971 EO 2 PET H32 HAL2 0.090000 1.0080 0 27972 EO 2 PET CZ CAP 0.100000 12.0110 0 27973 EO 2 PET C2 CL 0.630000 12.0110 0 27974 EO 2 PET O21 OBL -0.520000 15.9990 0 27975 EO 2 PET O22 OSL -0.340000 15.9990 0 27976 EO 2 PET C4 CTL2 -0.050000 12.0110 0 27977 EO 2 PET H41 HAL2 0.090000 1.0080 0 27978 EO 2 PET H42 HAL2 0.090000 1.0080 0 27979 EO 3 PET CD1 CAP -0.115000 12.0110 0 27980 EO 3 PET HD1 HP 0.115000 1.0080 0 27981 EO 3 PET CE1 CAP -0.115000 12.0110 0 27982 EO 3 PET HE1 HP 0.115000 1.0080 0 27983 EO 3 PET CD2 CAP -0.115000 12.0110 0 27984 EO 3 PET HD2 HP 0.115000 1.0080 0 27985 EO 3 PET CE2 CAP -0.115000 12.0110 0 27986 EO 3 PET HE2 HP 0.115000 1.0080 0 27987 EO 3 PET CG CAP 0.100000 12.0110 0 27988 EO 3 PET C1 CL 0.630000 12.0110 0 27989 EO 3 PET O11 OBL -0.520000 15.9990 0 27990 EO 3 PET O12 OSL -0.340000 15.9990 0 27991 EO 3 PET C3 CTL2 -0.050000 12.0110 0 27992 EO 3 PET H31 HAL2 0.090000 1.0080 0 27993 EO 3 PET H32 HAL2 0.090000 1.0080 0 27994 EO 3 PET CZ CAP 0.100000 12.0110 0 27995 EO 3 PET C2 CL 0.630000 12.0110 0 27996 EO 3 PET O21 OBL -0.520000 15.9990 0 27997 EO 3 PET O22 OSL -0.340000 15.9990 0 27998 EO 3 PET C4 CTL2 -0.050000 12.0110 0 27999 EO 3 PET H41 HAL2 0.090000 1.0080 0 28000 EO 3 PET H42 HAL2 0.090000 1.0080 0 28001 EO 4 PET CD1 CAP -0.115000 12.0110 0 28002 EO 4 PET HD1 HP 0.115000 1.0080 0 28003 EO 4 PET CE1 CAP -0.115000 12.0110 0 28004 EO 4 PET HE1 HP 0.115000 1.0080 0 28005 EO 4 PET CD2 CAP -0.115000 12.0110 0 28006 EO 4 PET HD2 HP 0.115000 1.0080 0 28007 EO 4 PET CE2 CAP -0.115000 12.0110 0 28008 EO 4 PET HE2 HP 0.115000 1.0080 0 28009 EO 4 PET CG CAP 0.100000 12.0110 0 28010 EO 4 PET C1 CL 0.630000 12.0110 0 28011 EO 4 PET O11 OBL -0.520000 15.9990 0 28012 EO 4 PET O12 OSL -0.340000 15.9990 0 28013 EO 4 PET C3 CTL2 -0.050000 12.0110 0 28014 EO 4 PET H31 HAL2 0.090000 1.0080 0 28015 EO 4 PET H32 HAL2 0.090000 1.0080 0 28016 EO 4 PET CZ CAP 0.100000 12.0110 0 28017 EO 4 PET C2 CL 0.630000 12.0110 0 28018 EO 4 PET O21 OBL -0.520000 15.9990 0 28019 EO 4 PET O22 OSL -0.340000 15.9990 0 28020 EO 4 PET C4 CTL2 -0.050000 12.0110 0 28021 EO 4 PET H41 HAL2 0.090000 1.0080 0 28022 EO 4 PET H42 HAL2 0.090000 1.0080 0 28023 EO 5 PET CD1 CAP -0.115000 12.0110 0 28024 EO 5 PET HD1 HP 0.115000 1.0080 0 28025 EO 5 PET CE1 CAP -0.115000 12.0110 0 28026 EO 5 PET HE1 HP 0.115000 1.0080 0 28027 EO 5 PET CD2 CAP -0.115000 12.0110 0 28028 EO 5 PET HD2 HP 0.115000 1.0080 0 28029 EO 5 PET CE2 CAP -0.115000 12.0110 0 28030 EO 5 PET HE2 HP 0.115000 1.0080 0 28031 EO 5 PET CG CAP 0.100000 12.0110 0 28032 EO 5 PET C1 CL 0.630000 12.0110 0 28033 EO 5 PET O11 OBL -0.520000 15.9990 0 28034 EO 5 PET O12 OSL -0.340000 15.9990 0 28035 EO 5 PET C3 CTL2 -0.050000 12.0110 0 28036 EO 5 PET H31 HAL2 0.090000 1.0080 0 28037 EO 5 PET H32 HAL2 0.090000 1.0080 0 28038 EO 5 PET CZ CAP 0.100000 12.0110 0 28039 EO 5 PET C2 CL 0.630000 12.0110 0 28040 EO 5 PET O21 OBL -0.520000 15.9990 0 28041 EO 5 PET O22 OSL -0.340000 15.9990 0 28042 EO 5 PET C4 CTL2 -0.050000 12.0110 0 28043 EO 5 PET H41 HAL2 0.090000 1.0080 0 28044 EO 5 PET H42 HAL2 0.090000 1.0080 0 28045 EO 6 PET CD1 CAP -0.115000 12.0110 0 28046 EO 6 PET HD1 HP 0.115000 1.0080 0 28047 EO 6 PET CE1 CAP -0.115000 12.0110 0 28048 EO 6 PET HE1 HP 0.115000 1.0080 0 28049 EO 6 PET CD2 CAP -0.115000 12.0110 0 28050 EO 6 PET HD2 HP 0.115000 1.0080 0 28051 EO 6 PET CE2 CAP -0.115000 12.0110 0 28052 EO 6 PET HE2 HP 0.115000 1.0080 0 28053 EO 6 PET CG CAP 0.100000 12.0110 0 28054 EO 6 PET C1 CL 0.630000 12.0110 0 28055 EO 6 PET O11 OBL -0.520000 15.9990 0 28056 EO 6 PET O12 OSL -0.340000 15.9990 0 28057 EO 6 PET C3 CTL2 -0.050000 12.0110 0 28058 EO 6 PET H31 HAL2 0.090000 1.0080 0 28059 EO 6 PET H32 HAL2 0.090000 1.0080 0 28060 EO 6 PET CZ CAP 0.100000 12.0110 0 28061 EO 6 PET C2 CL 0.630000 12.0110 0 28062 EO 6 PET O21 OBL -0.520000 15.9990 0 28063 EO 6 PET O22 OSL -0.340000 15.9990 0 28064 EO 6 PET C4 CTL2 -0.050000 12.0110 0 28065 EO 6 PET H41 HAL2 0.090000 1.0080 0 28066 EO 6 PET H42 HAL2 0.090000 1.0080 0 28067 EO 7 PET CD1 CAP -0.115000 12.0110 0 28068 EO 7 PET HD1 HP 0.115000 1.0080 0 28069 EO 7 PET CE1 CAP -0.115000 12.0110 0 28070 EO 7 PET HE1 HP 0.115000 1.0080 0 28071 EO 7 PET CD2 CAP -0.115000 12.0110 0 28072 EO 7 PET HD2 HP 0.115000 1.0080 0 28073 EO 7 PET CE2 CAP -0.115000 12.0110 0 28074 EO 7 PET HE2 HP 0.115000 1.0080 0 28075 EO 7 PET CG CAP 0.100000 12.0110 0 28076 EO 7 PET C1 CL 0.630000 12.0110 0 28077 EO 7 PET O11 OBL -0.520000 15.9990 0 28078 EO 7 PET O12 OSL -0.340000 15.9990 0 28079 EO 7 PET C3 CTL2 -0.050000 12.0110 0 28080 EO 7 PET H31 HAL2 0.090000 1.0080 0 28081 EO 7 PET H32 HAL2 0.090000 1.0080 0 28082 EO 7 PET CZ CAP 0.100000 12.0110 0 28083 EO 7 PET C2 CL 0.630000 12.0110 0 28084 EO 7 PET O21 OBL -0.520000 15.9990 0 28085 EO 7 PET O22 OSL -0.340000 15.9990 0 28086 EO 7 PET C4 CTL2 -0.050000 12.0110 0 28087 EO 7 PET H41 HAL2 0.090000 1.0080 0 28088 EO 7 PET H42 HAL2 0.090000 1.0080 0 28089 EO 8 PET CD1 CAP -0.115000 12.0110 0 28090 EO 8 PET HD1 HP 0.115000 1.0080 0 28091 EO 8 PET CE1 CAP -0.115000 12.0110 0 28092 EO 8 PET HE1 HP 0.115000 1.0080 0 28093 EO 8 PET CD2 CAP -0.115000 12.0110 0 28094 EO 8 PET HD2 HP 0.115000 1.0080 0 28095 EO 8 PET CE2 CAP -0.115000 12.0110 0 28096 EO 8 PET HE2 HP 0.115000 1.0080 0 28097 EO 8 PET CG CAP 0.100000 12.0110 0 28098 EO 8 PET C1 CL 0.630000 12.0110 0 28099 EO 8 PET O11 OBL -0.520000 15.9990 0 28100 EO 8 PET O12 OSL -0.340000 15.9990 0 28101 EO 8 PET C3 CTL2 -0.050000 12.0110 0 28102 EO 8 PET H31 HAL2 0.090000 1.0080 0 28103 EO 8 PET H32 HAL2 0.090000 1.0080 0 28104 EO 8 PET CZ CAP 0.100000 12.0110 0 28105 EO 8 PET C2 CL 0.630000 12.0110 0 28106 EO 8 PET O21 OBL -0.520000 15.9990 0 28107 EO 8 PET O22 OSL -0.340000 15.9990 0 28108 EO 8 PET C4 CTL2 -0.050000 12.0110 0 28109 EO 8 PET H41 HAL2 0.090000 1.0080 0 28110 EO 8 PET H42 HAL2 0.090000 1.0080 0 28111 EO 9 PET C1 CD 0.750000 12.0110 0 28112 EO 9 PET O11 OB -0.550000 15.9990 0 28113 EO 9 PET O12 OH1 -0.610000 15.9990 0 28114 EO 9 PET CG CAP -0.030000 12.0110 0 28115 EO 9 PET H12 H 0.440000 1.0080 0 28116 EO 9 PET CD1 CAP -0.115000 12.0110 0 28117 EO 9 PET HD1 HP 0.115000 1.0080 0 28118 EO 9 PET CE1 CAP -0.115000 12.0110 0 28119 EO 9 PET HE1 HP 0.115000 1.0080 0 28120 EO 9 PET CD2 CAP -0.115000 12.0110 0 28121 EO 9 PET HD2 HP 0.115000 1.0080 0 28122 EO 9 PET CE2 CAP -0.115000 12.0110 0 28123 EO 9 PET HE2 HP 0.115000 1.0080 0 28124 EO 9 PET CZ CAP 0.100000 12.0110 0 28125 EO 9 PET C2 CL 0.630000 12.0110 0 28126 EO 9 PET O21 OBL -0.520000 15.9990 0 28127 EO 9 PET O22 OSL -0.340000 15.9990 0 28128 EO 9 PET C4 CTL2 -0.050000 12.0110 0 28129 EO 9 PET H41 HAL2 0.090000 1.0080 0 28130 EO 9 PET H42 HAL2 0.090000 1.0080 0 28131 EP 1 PET C2 CD 0.750000 12.0110 0 28132 EP 1 PET O21 OB -0.550000 15.9990 0 28133 EP 1 PET O22 OH1 -0.610000 15.9990 0 28134 EP 1 PET CZ CAP -0.030000 12.0110 0 28135 EP 1 PET H22 H 0.440000 1.0080 0 28136 EP 1 PET CD1 CAP -0.115000 12.0110 0 28137 EP 1 PET HD1 HP 0.115000 1.0080 0 28138 EP 1 PET CE1 CAP -0.115000 12.0110 0 28139 EP 1 PET HE1 HP 0.115000 1.0080 0 28140 EP 1 PET CD2 CAP -0.115000 12.0110 0 28141 EP 1 PET HD2 HP 0.115000 1.0080 0 28142 EP 1 PET CE2 CAP -0.115000 12.0110 0 28143 EP 1 PET HE2 HP 0.115000 1.0080 0 28144 EP 1 PET CG CAP 0.100000 12.0110 0 28145 EP 1 PET C1 CL 0.630000 12.0110 0 28146 EP 1 PET O11 OBL -0.520000 15.9990 0 28147 EP 1 PET O12 OSL -0.340000 15.9990 0 28148 EP 1 PET C3 CTL2 -0.050000 12.0110 0 28149 EP 1 PET H31 HAL2 0.090000 1.0080 0 28150 EP 1 PET H32 HAL2 0.090000 1.0080 0 28151 EP 2 PET CD1 CAP -0.115000 12.0110 0 28152 EP 2 PET HD1 HP 0.115000 1.0080 0 28153 EP 2 PET CE1 CAP -0.115000 12.0110 0 28154 EP 2 PET HE1 HP 0.115000 1.0080 0 28155 EP 2 PET CD2 CAP -0.115000 12.0110 0 28156 EP 2 PET HD2 HP 0.115000 1.0080 0 28157 EP 2 PET CE2 CAP -0.115000 12.0110 0 28158 EP 2 PET HE2 HP 0.115000 1.0080 0 28159 EP 2 PET CG CAP 0.100000 12.0110 0 28160 EP 2 PET C1 CL 0.630000 12.0110 0 28161 EP 2 PET O11 OBL -0.520000 15.9990 0 28162 EP 2 PET O12 OSL -0.340000 15.9990 0 28163 EP 2 PET C3 CTL2 -0.050000 12.0110 0 28164 EP 2 PET H31 HAL2 0.090000 1.0080 0 28165 EP 2 PET H32 HAL2 0.090000 1.0080 0 28166 EP 2 PET CZ CAP 0.100000 12.0110 0 28167 EP 2 PET C2 CL 0.630000 12.0110 0 28168 EP 2 PET O21 OBL -0.520000 15.9990 0 28169 EP 2 PET O22 OSL -0.340000 15.9990 0 28170 EP 2 PET C4 CTL2 -0.050000 12.0110 0 28171 EP 2 PET H41 HAL2 0.090000 1.0080 0 28172 EP 2 PET H42 HAL2 0.090000 1.0080 0 28173 EP 3 PET CD1 CAP -0.115000 12.0110 0 28174 EP 3 PET HD1 HP 0.115000 1.0080 0 28175 EP 3 PET CE1 CAP -0.115000 12.0110 0 28176 EP 3 PET HE1 HP 0.115000 1.0080 0 28177 EP 3 PET CD2 CAP -0.115000 12.0110 0 28178 EP 3 PET HD2 HP 0.115000 1.0080 0 28179 EP 3 PET CE2 CAP -0.115000 12.0110 0 28180 EP 3 PET HE2 HP 0.115000 1.0080 0 28181 EP 3 PET CG CAP 0.100000 12.0110 0 28182 EP 3 PET C1 CL 0.630000 12.0110 0 28183 EP 3 PET O11 OBL -0.520000 15.9990 0 28184 EP 3 PET O12 OSL -0.340000 15.9990 0 28185 EP 3 PET C3 CTL2 -0.050000 12.0110 0 28186 EP 3 PET H31 HAL2 0.090000 1.0080 0 28187 EP 3 PET H32 HAL2 0.090000 1.0080 0 28188 EP 3 PET CZ CAP 0.100000 12.0110 0 28189 EP 3 PET C2 CL 0.630000 12.0110 0 28190 EP 3 PET O21 OBL -0.520000 15.9990 0 28191 EP 3 PET O22 OSL -0.340000 15.9990 0 28192 EP 3 PET C4 CTL2 -0.050000 12.0110 0 28193 EP 3 PET H41 HAL2 0.090000 1.0080 0 28194 EP 3 PET H42 HAL2 0.090000 1.0080 0 28195 EP 4 PET CD1 CAP -0.115000 12.0110 0 28196 EP 4 PET HD1 HP 0.115000 1.0080 0 28197 EP 4 PET CE1 CAP -0.115000 12.0110 0 28198 EP 4 PET HE1 HP 0.115000 1.0080 0 28199 EP 4 PET CD2 CAP -0.115000 12.0110 0 28200 EP 4 PET HD2 HP 0.115000 1.0080 0 28201 EP 4 PET CE2 CAP -0.115000 12.0110 0 28202 EP 4 PET HE2 HP 0.115000 1.0080 0 28203 EP 4 PET CG CAP 0.100000 12.0110 0 28204 EP 4 PET C1 CL 0.630000 12.0110 0 28205 EP 4 PET O11 OBL -0.520000 15.9990 0 28206 EP 4 PET O12 OSL -0.340000 15.9990 0 28207 EP 4 PET C3 CTL2 -0.050000 12.0110 0 28208 EP 4 PET H31 HAL2 0.090000 1.0080 0 28209 EP 4 PET H32 HAL2 0.090000 1.0080 0 28210 EP 4 PET CZ CAP 0.100000 12.0110 0 28211 EP 4 PET C2 CL 0.630000 12.0110 0 28212 EP 4 PET O21 OBL -0.520000 15.9990 0 28213 EP 4 PET O22 OSL -0.340000 15.9990 0 28214 EP 4 PET C4 CTL2 -0.050000 12.0110 0 28215 EP 4 PET H41 HAL2 0.090000 1.0080 0 28216 EP 4 PET H42 HAL2 0.090000 1.0080 0 28217 EP 5 PET CD1 CAP -0.115000 12.0110 0 28218 EP 5 PET HD1 HP 0.115000 1.0080 0 28219 EP 5 PET CE1 CAP -0.115000 12.0110 0 28220 EP 5 PET HE1 HP 0.115000 1.0080 0 28221 EP 5 PET CD2 CAP -0.115000 12.0110 0 28222 EP 5 PET HD2 HP 0.115000 1.0080 0 28223 EP 5 PET CE2 CAP -0.115000 12.0110 0 28224 EP 5 PET HE2 HP 0.115000 1.0080 0 28225 EP 5 PET CG CAP 0.100000 12.0110 0 28226 EP 5 PET C1 CL 0.630000 12.0110 0 28227 EP 5 PET O11 OBL -0.520000 15.9990 0 28228 EP 5 PET O12 OSL -0.340000 15.9990 0 28229 EP 5 PET C3 CTL2 -0.050000 12.0110 0 28230 EP 5 PET H31 HAL2 0.090000 1.0080 0 28231 EP 5 PET H32 HAL2 0.090000 1.0080 0 28232 EP 5 PET CZ CAP 0.100000 12.0110 0 28233 EP 5 PET C2 CL 0.630000 12.0110 0 28234 EP 5 PET O21 OBL -0.520000 15.9990 0 28235 EP 5 PET O22 OSL -0.340000 15.9990 0 28236 EP 5 PET C4 CTL2 -0.050000 12.0110 0 28237 EP 5 PET H41 HAL2 0.090000 1.0080 0 28238 EP 5 PET H42 HAL2 0.090000 1.0080 0 28239 EP 6 PET CD1 CAP -0.115000 12.0110 0 28240 EP 6 PET HD1 HP 0.115000 1.0080 0 28241 EP 6 PET CE1 CAP -0.115000 12.0110 0 28242 EP 6 PET HE1 HP 0.115000 1.0080 0 28243 EP 6 PET CD2 CAP -0.115000 12.0110 0 28244 EP 6 PET HD2 HP 0.115000 1.0080 0 28245 EP 6 PET CE2 CAP -0.115000 12.0110 0 28246 EP 6 PET HE2 HP 0.115000 1.0080 0 28247 EP 6 PET CG CAP 0.100000 12.0110 0 28248 EP 6 PET C1 CL 0.630000 12.0110 0 28249 EP 6 PET O11 OBL -0.520000 15.9990 0 28250 EP 6 PET O12 OSL -0.340000 15.9990 0 28251 EP 6 PET C3 CTL2 -0.050000 12.0110 0 28252 EP 6 PET H31 HAL2 0.090000 1.0080 0 28253 EP 6 PET H32 HAL2 0.090000 1.0080 0 28254 EP 6 PET CZ CAP 0.100000 12.0110 0 28255 EP 6 PET C2 CL 0.630000 12.0110 0 28256 EP 6 PET O21 OBL -0.520000 15.9990 0 28257 EP 6 PET O22 OSL -0.340000 15.9990 0 28258 EP 6 PET C4 CTL2 -0.050000 12.0110 0 28259 EP 6 PET H41 HAL2 0.090000 1.0080 0 28260 EP 6 PET H42 HAL2 0.090000 1.0080 0 28261 EP 7 PET CD1 CAP -0.115000 12.0110 0 28262 EP 7 PET HD1 HP 0.115000 1.0080 0 28263 EP 7 PET CE1 CAP -0.115000 12.0110 0 28264 EP 7 PET HE1 HP 0.115000 1.0080 0 28265 EP 7 PET CD2 CAP -0.115000 12.0110 0 28266 EP 7 PET HD2 HP 0.115000 1.0080 0 28267 EP 7 PET CE2 CAP -0.115000 12.0110 0 28268 EP 7 PET HE2 HP 0.115000 1.0080 0 28269 EP 7 PET CG CAP 0.100000 12.0110 0 28270 EP 7 PET C1 CL 0.630000 12.0110 0 28271 EP 7 PET O11 OBL -0.520000 15.9990 0 28272 EP 7 PET O12 OSL -0.340000 15.9990 0 28273 EP 7 PET C3 CTL2 -0.050000 12.0110 0 28274 EP 7 PET H31 HAL2 0.090000 1.0080 0 28275 EP 7 PET H32 HAL2 0.090000 1.0080 0 28276 EP 7 PET CZ CAP 0.100000 12.0110 0 28277 EP 7 PET C2 CL 0.630000 12.0110 0 28278 EP 7 PET O21 OBL -0.520000 15.9990 0 28279 EP 7 PET O22 OSL -0.340000 15.9990 0 28280 EP 7 PET C4 CTL2 -0.050000 12.0110 0 28281 EP 7 PET H41 HAL2 0.090000 1.0080 0 28282 EP 7 PET H42 HAL2 0.090000 1.0080 0 28283 EP 8 PET CD1 CAP -0.115000 12.0110 0 28284 EP 8 PET HD1 HP 0.115000 1.0080 0 28285 EP 8 PET CE1 CAP -0.115000 12.0110 0 28286 EP 8 PET HE1 HP 0.115000 1.0080 0 28287 EP 8 PET CD2 CAP -0.115000 12.0110 0 28288 EP 8 PET HD2 HP 0.115000 1.0080 0 28289 EP 8 PET CE2 CAP -0.115000 12.0110 0 28290 EP 8 PET HE2 HP 0.115000 1.0080 0 28291 EP 8 PET CG CAP 0.100000 12.0110 0 28292 EP 8 PET C1 CL 0.630000 12.0110 0 28293 EP 8 PET O11 OBL -0.520000 15.9990 0 28294 EP 8 PET O12 OSL -0.340000 15.9990 0 28295 EP 8 PET C3 CTL2 -0.050000 12.0110 0 28296 EP 8 PET H31 HAL2 0.090000 1.0080 0 28297 EP 8 PET H32 HAL2 0.090000 1.0080 0 28298 EP 8 PET CZ CAP 0.100000 12.0110 0 28299 EP 8 PET C2 CL 0.630000 12.0110 0 28300 EP 8 PET O21 OBL -0.520000 15.9990 0 28301 EP 8 PET O22 OSL -0.340000 15.9990 0 28302 EP 8 PET C4 CTL2 -0.050000 12.0110 0 28303 EP 8 PET H41 HAL2 0.090000 1.0080 0 28304 EP 8 PET H42 HAL2 0.090000 1.0080 0 28305 EP 9 PET C1 CD 0.750000 12.0110 0 28306 EP 9 PET O11 OB -0.550000 15.9990 0 28307 EP 9 PET O12 OH1 -0.610000 15.9990 0 28308 EP 9 PET CG CAP -0.030000 12.0110 0 28309 EP 9 PET H12 H 0.440000 1.0080 0 28310 EP 9 PET CD1 CAP -0.115000 12.0110 0 28311 EP 9 PET HD1 HP 0.115000 1.0080 0 28312 EP 9 PET CE1 CAP -0.115000 12.0110 0 28313 EP 9 PET HE1 HP 0.115000 1.0080 0 28314 EP 9 PET CD2 CAP -0.115000 12.0110 0 28315 EP 9 PET HD2 HP 0.115000 1.0080 0 28316 EP 9 PET CE2 CAP -0.115000 12.0110 0 28317 EP 9 PET HE2 HP 0.115000 1.0080 0 28318 EP 9 PET CZ CAP 0.100000 12.0110 0 28319 EP 9 PET C2 CL 0.630000 12.0110 0 28320 EP 9 PET O21 OBL -0.520000 15.9990 0 28321 EP 9 PET O22 OSL -0.340000 15.9990 0 28322 EP 9 PET C4 CTL2 -0.050000 12.0110 0 28323 EP 9 PET H41 HAL2 0.090000 1.0080 0 28324 EP 9 PET H42 HAL2 0.090000 1.0080 0 28325 EQ 1 PET C2 CD 0.750000 12.0110 0 28326 EQ 1 PET O21 OB -0.550000 15.9990 0 28327 EQ 1 PET O22 OH1 -0.610000 15.9990 0 28328 EQ 1 PET CZ CAP -0.030000 12.0110 0 28329 EQ 1 PET H22 H 0.440000 1.0080 0 28330 EQ 1 PET CD1 CAP -0.115000 12.0110 0 28331 EQ 1 PET HD1 HP 0.115000 1.0080 0 28332 EQ 1 PET CE1 CAP -0.115000 12.0110 0 28333 EQ 1 PET HE1 HP 0.115000 1.0080 0 28334 EQ 1 PET CD2 CAP -0.115000 12.0110 0 28335 EQ 1 PET HD2 HP 0.115000 1.0080 0 28336 EQ 1 PET CE2 CAP -0.115000 12.0110 0 28337 EQ 1 PET HE2 HP 0.115000 1.0080 0 28338 EQ 1 PET CG CAP 0.100000 12.0110 0 28339 EQ 1 PET C1 CL 0.630000 12.0110 0 28340 EQ 1 PET O11 OBL -0.520000 15.9990 0 28341 EQ 1 PET O12 OSL -0.340000 15.9990 0 28342 EQ 1 PET C3 CTL2 -0.050000 12.0110 0 28343 EQ 1 PET H31 HAL2 0.090000 1.0080 0 28344 EQ 1 PET H32 HAL2 0.090000 1.0080 0 28345 EQ 2 PET CD1 CAP -0.115000 12.0110 0 28346 EQ 2 PET HD1 HP 0.115000 1.0080 0 28347 EQ 2 PET CE1 CAP -0.115000 12.0110 0 28348 EQ 2 PET HE1 HP 0.115000 1.0080 0 28349 EQ 2 PET CD2 CAP -0.115000 12.0110 0 28350 EQ 2 PET HD2 HP 0.115000 1.0080 0 28351 EQ 2 PET CE2 CAP -0.115000 12.0110 0 28352 EQ 2 PET HE2 HP 0.115000 1.0080 0 28353 EQ 2 PET CG CAP 0.100000 12.0110 0 28354 EQ 2 PET C1 CL 0.630000 12.0110 0 28355 EQ 2 PET O11 OBL -0.520000 15.9990 0 28356 EQ 2 PET O12 OSL -0.340000 15.9990 0 28357 EQ 2 PET C3 CTL2 -0.050000 12.0110 0 28358 EQ 2 PET H31 HAL2 0.090000 1.0080 0 28359 EQ 2 PET H32 HAL2 0.090000 1.0080 0 28360 EQ 2 PET CZ CAP 0.100000 12.0110 0 28361 EQ 2 PET C2 CL 0.630000 12.0110 0 28362 EQ 2 PET O21 OBL -0.520000 15.9990 0 28363 EQ 2 PET O22 OSL -0.340000 15.9990 0 28364 EQ 2 PET C4 CTL2 -0.050000 12.0110 0 28365 EQ 2 PET H41 HAL2 0.090000 1.0080 0 28366 EQ 2 PET H42 HAL2 0.090000 1.0080 0 28367 EQ 3 PET CD1 CAP -0.115000 12.0110 0 28368 EQ 3 PET HD1 HP 0.115000 1.0080 0 28369 EQ 3 PET CE1 CAP -0.115000 12.0110 0 28370 EQ 3 PET HE1 HP 0.115000 1.0080 0 28371 EQ 3 PET CD2 CAP -0.115000 12.0110 0 28372 EQ 3 PET HD2 HP 0.115000 1.0080 0 28373 EQ 3 PET CE2 CAP -0.115000 12.0110 0 28374 EQ 3 PET HE2 HP 0.115000 1.0080 0 28375 EQ 3 PET CG CAP 0.100000 12.0110 0 28376 EQ 3 PET C1 CL 0.630000 12.0110 0 28377 EQ 3 PET O11 OBL -0.520000 15.9990 0 28378 EQ 3 PET O12 OSL -0.340000 15.9990 0 28379 EQ 3 PET C3 CTL2 -0.050000 12.0110 0 28380 EQ 3 PET H31 HAL2 0.090000 1.0080 0 28381 EQ 3 PET H32 HAL2 0.090000 1.0080 0 28382 EQ 3 PET CZ CAP 0.100000 12.0110 0 28383 EQ 3 PET C2 CL 0.630000 12.0110 0 28384 EQ 3 PET O21 OBL -0.520000 15.9990 0 28385 EQ 3 PET O22 OSL -0.340000 15.9990 0 28386 EQ 3 PET C4 CTL2 -0.050000 12.0110 0 28387 EQ 3 PET H41 HAL2 0.090000 1.0080 0 28388 EQ 3 PET H42 HAL2 0.090000 1.0080 0 28389 EQ 4 PET CD1 CAP -0.115000 12.0110 0 28390 EQ 4 PET HD1 HP 0.115000 1.0080 0 28391 EQ 4 PET CE1 CAP -0.115000 12.0110 0 28392 EQ 4 PET HE1 HP 0.115000 1.0080 0 28393 EQ 4 PET CD2 CAP -0.115000 12.0110 0 28394 EQ 4 PET HD2 HP 0.115000 1.0080 0 28395 EQ 4 PET CE2 CAP -0.115000 12.0110 0 28396 EQ 4 PET HE2 HP 0.115000 1.0080 0 28397 EQ 4 PET CG CAP 0.100000 12.0110 0 28398 EQ 4 PET C1 CL 0.630000 12.0110 0 28399 EQ 4 PET O11 OBL -0.520000 15.9990 0 28400 EQ 4 PET O12 OSL -0.340000 15.9990 0 28401 EQ 4 PET C3 CTL2 -0.050000 12.0110 0 28402 EQ 4 PET H31 HAL2 0.090000 1.0080 0 28403 EQ 4 PET H32 HAL2 0.090000 1.0080 0 28404 EQ 4 PET CZ CAP 0.100000 12.0110 0 28405 EQ 4 PET C2 CL 0.630000 12.0110 0 28406 EQ 4 PET O21 OBL -0.520000 15.9990 0 28407 EQ 4 PET O22 OSL -0.340000 15.9990 0 28408 EQ 4 PET C4 CTL2 -0.050000 12.0110 0 28409 EQ 4 PET H41 HAL2 0.090000 1.0080 0 28410 EQ 4 PET H42 HAL2 0.090000 1.0080 0 28411 EQ 5 PET CD1 CAP -0.115000 12.0110 0 28412 EQ 5 PET HD1 HP 0.115000 1.0080 0 28413 EQ 5 PET CE1 CAP -0.115000 12.0110 0 28414 EQ 5 PET HE1 HP 0.115000 1.0080 0 28415 EQ 5 PET CD2 CAP -0.115000 12.0110 0 28416 EQ 5 PET HD2 HP 0.115000 1.0080 0 28417 EQ 5 PET CE2 CAP -0.115000 12.0110 0 28418 EQ 5 PET HE2 HP 0.115000 1.0080 0 28419 EQ 5 PET CG CAP 0.100000 12.0110 0 28420 EQ 5 PET C1 CL 0.630000 12.0110 0 28421 EQ 5 PET O11 OBL -0.520000 15.9990 0 28422 EQ 5 PET O12 OSL -0.340000 15.9990 0 28423 EQ 5 PET C3 CTL2 -0.050000 12.0110 0 28424 EQ 5 PET H31 HAL2 0.090000 1.0080 0 28425 EQ 5 PET H32 HAL2 0.090000 1.0080 0 28426 EQ 5 PET CZ CAP 0.100000 12.0110 0 28427 EQ 5 PET C2 CL 0.630000 12.0110 0 28428 EQ 5 PET O21 OBL -0.520000 15.9990 0 28429 EQ 5 PET O22 OSL -0.340000 15.9990 0 28430 EQ 5 PET C4 CTL2 -0.050000 12.0110 0 28431 EQ 5 PET H41 HAL2 0.090000 1.0080 0 28432 EQ 5 PET H42 HAL2 0.090000 1.0080 0 28433 EQ 6 PET CD1 CAP -0.115000 12.0110 0 28434 EQ 6 PET HD1 HP 0.115000 1.0080 0 28435 EQ 6 PET CE1 CAP -0.115000 12.0110 0 28436 EQ 6 PET HE1 HP 0.115000 1.0080 0 28437 EQ 6 PET CD2 CAP -0.115000 12.0110 0 28438 EQ 6 PET HD2 HP 0.115000 1.0080 0 28439 EQ 6 PET CE2 CAP -0.115000 12.0110 0 28440 EQ 6 PET HE2 HP 0.115000 1.0080 0 28441 EQ 6 PET CG CAP 0.100000 12.0110 0 28442 EQ 6 PET C1 CL 0.630000 12.0110 0 28443 EQ 6 PET O11 OBL -0.520000 15.9990 0 28444 EQ 6 PET O12 OSL -0.340000 15.9990 0 28445 EQ 6 PET C3 CTL2 -0.050000 12.0110 0 28446 EQ 6 PET H31 HAL2 0.090000 1.0080 0 28447 EQ 6 PET H32 HAL2 0.090000 1.0080 0 28448 EQ 6 PET CZ CAP 0.100000 12.0110 0 28449 EQ 6 PET C2 CL 0.630000 12.0110 0 28450 EQ 6 PET O21 OBL -0.520000 15.9990 0 28451 EQ 6 PET O22 OSL -0.340000 15.9990 0 28452 EQ 6 PET C4 CTL2 -0.050000 12.0110 0 28453 EQ 6 PET H41 HAL2 0.090000 1.0080 0 28454 EQ 6 PET H42 HAL2 0.090000 1.0080 0 28455 EQ 7 PET CD1 CAP -0.115000 12.0110 0 28456 EQ 7 PET HD1 HP 0.115000 1.0080 0 28457 EQ 7 PET CE1 CAP -0.115000 12.0110 0 28458 EQ 7 PET HE1 HP 0.115000 1.0080 0 28459 EQ 7 PET CD2 CAP -0.115000 12.0110 0 28460 EQ 7 PET HD2 HP 0.115000 1.0080 0 28461 EQ 7 PET CE2 CAP -0.115000 12.0110 0 28462 EQ 7 PET HE2 HP 0.115000 1.0080 0 28463 EQ 7 PET CG CAP 0.100000 12.0110 0 28464 EQ 7 PET C1 CL 0.630000 12.0110 0 28465 EQ 7 PET O11 OBL -0.520000 15.9990 0 28466 EQ 7 PET O12 OSL -0.340000 15.9990 0 28467 EQ 7 PET C3 CTL2 -0.050000 12.0110 0 28468 EQ 7 PET H31 HAL2 0.090000 1.0080 0 28469 EQ 7 PET H32 HAL2 0.090000 1.0080 0 28470 EQ 7 PET CZ CAP 0.100000 12.0110 0 28471 EQ 7 PET C2 CL 0.630000 12.0110 0 28472 EQ 7 PET O21 OBL -0.520000 15.9990 0 28473 EQ 7 PET O22 OSL -0.340000 15.9990 0 28474 EQ 7 PET C4 CTL2 -0.050000 12.0110 0 28475 EQ 7 PET H41 HAL2 0.090000 1.0080 0 28476 EQ 7 PET H42 HAL2 0.090000 1.0080 0 28477 EQ 8 PET CD1 CAP -0.115000 12.0110 0 28478 EQ 8 PET HD1 HP 0.115000 1.0080 0 28479 EQ 8 PET CE1 CAP -0.115000 12.0110 0 28480 EQ 8 PET HE1 HP 0.115000 1.0080 0 28481 EQ 8 PET CD2 CAP -0.115000 12.0110 0 28482 EQ 8 PET HD2 HP 0.115000 1.0080 0 28483 EQ 8 PET CE2 CAP -0.115000 12.0110 0 28484 EQ 8 PET HE2 HP 0.115000 1.0080 0 28485 EQ 8 PET CG CAP 0.100000 12.0110 0 28486 EQ 8 PET C1 CL 0.630000 12.0110 0 28487 EQ 8 PET O11 OBL -0.520000 15.9990 0 28488 EQ 8 PET O12 OSL -0.340000 15.9990 0 28489 EQ 8 PET C3 CTL2 -0.050000 12.0110 0 28490 EQ 8 PET H31 HAL2 0.090000 1.0080 0 28491 EQ 8 PET H32 HAL2 0.090000 1.0080 0 28492 EQ 8 PET CZ CAP 0.100000 12.0110 0 28493 EQ 8 PET C2 CL 0.630000 12.0110 0 28494 EQ 8 PET O21 OBL -0.520000 15.9990 0 28495 EQ 8 PET O22 OSL -0.340000 15.9990 0 28496 EQ 8 PET C4 CTL2 -0.050000 12.0110 0 28497 EQ 8 PET H41 HAL2 0.090000 1.0080 0 28498 EQ 8 PET H42 HAL2 0.090000 1.0080 0 28499 EQ 9 PET C1 CD 0.750000 12.0110 0 28500 EQ 9 PET O11 OB -0.550000 15.9990 0 28501 EQ 9 PET O12 OH1 -0.610000 15.9990 0 28502 EQ 9 PET CG CAP -0.030000 12.0110 0 28503 EQ 9 PET H12 H 0.440000 1.0080 0 28504 EQ 9 PET CD1 CAP -0.115000 12.0110 0 28505 EQ 9 PET HD1 HP 0.115000 1.0080 0 28506 EQ 9 PET CE1 CAP -0.115000 12.0110 0 28507 EQ 9 PET HE1 HP 0.115000 1.0080 0 28508 EQ 9 PET CD2 CAP -0.115000 12.0110 0 28509 EQ 9 PET HD2 HP 0.115000 1.0080 0 28510 EQ 9 PET CE2 CAP -0.115000 12.0110 0 28511 EQ 9 PET HE2 HP 0.115000 1.0080 0 28512 EQ 9 PET CZ CAP 0.100000 12.0110 0 28513 EQ 9 PET C2 CL 0.630000 12.0110 0 28514 EQ 9 PET O21 OBL -0.520000 15.9990 0 28515 EQ 9 PET O22 OSL -0.340000 15.9990 0 28516 EQ 9 PET C4 CTL2 -0.050000 12.0110 0 28517 EQ 9 PET H41 HAL2 0.090000 1.0080 0 28518 EQ 9 PET H42 HAL2 0.090000 1.0080 0 28519 ER 1 PET C2 CD 0.750000 12.0110 0 28520 ER 1 PET O21 OB -0.550000 15.9990 0 28521 ER 1 PET O22 OH1 -0.610000 15.9990 0 28522 ER 1 PET CZ CAP -0.030000 12.0110 0 28523 ER 1 PET H22 H 0.440000 1.0080 0 28524 ER 1 PET CD1 CAP -0.115000 12.0110 0 28525 ER 1 PET HD1 HP 0.115000 1.0080 0 28526 ER 1 PET CE1 CAP -0.115000 12.0110 0 28527 ER 1 PET HE1 HP 0.115000 1.0080 0 28528 ER 1 PET CD2 CAP -0.115000 12.0110 0 28529 ER 1 PET HD2 HP 0.115000 1.0080 0 28530 ER 1 PET CE2 CAP -0.115000 12.0110 0 28531 ER 1 PET HE2 HP 0.115000 1.0080 0 28532 ER 1 PET CG CAP 0.100000 12.0110 0 28533 ER 1 PET C1 CL 0.630000 12.0110 0 28534 ER 1 PET O11 OBL -0.520000 15.9990 0 28535 ER 1 PET O12 OSL -0.340000 15.9990 0 28536 ER 1 PET C3 CTL2 -0.050000 12.0110 0 28537 ER 1 PET H31 HAL2 0.090000 1.0080 0 28538 ER 1 PET H32 HAL2 0.090000 1.0080 0 28539 ER 2 PET CD1 CAP -0.115000 12.0110 0 28540 ER 2 PET HD1 HP 0.115000 1.0080 0 28541 ER 2 PET CE1 CAP -0.115000 12.0110 0 28542 ER 2 PET HE1 HP 0.115000 1.0080 0 28543 ER 2 PET CD2 CAP -0.115000 12.0110 0 28544 ER 2 PET HD2 HP 0.115000 1.0080 0 28545 ER 2 PET CE2 CAP -0.115000 12.0110 0 28546 ER 2 PET HE2 HP 0.115000 1.0080 0 28547 ER 2 PET CG CAP 0.100000 12.0110 0 28548 ER 2 PET C1 CL 0.630000 12.0110 0 28549 ER 2 PET O11 OBL -0.520000 15.9990 0 28550 ER 2 PET O12 OSL -0.340000 15.9990 0 28551 ER 2 PET C3 CTL2 -0.050000 12.0110 0 28552 ER 2 PET H31 HAL2 0.090000 1.0080 0 28553 ER 2 PET H32 HAL2 0.090000 1.0080 0 28554 ER 2 PET CZ CAP 0.100000 12.0110 0 28555 ER 2 PET C2 CL 0.630000 12.0110 0 28556 ER 2 PET O21 OBL -0.520000 15.9990 0 28557 ER 2 PET O22 OSL -0.340000 15.9990 0 28558 ER 2 PET C4 CTL2 -0.050000 12.0110 0 28559 ER 2 PET H41 HAL2 0.090000 1.0080 0 28560 ER 2 PET H42 HAL2 0.090000 1.0080 0 28561 ER 3 PET CD1 CAP -0.115000 12.0110 0 28562 ER 3 PET HD1 HP 0.115000 1.0080 0 28563 ER 3 PET CE1 CAP -0.115000 12.0110 0 28564 ER 3 PET HE1 HP 0.115000 1.0080 0 28565 ER 3 PET CD2 CAP -0.115000 12.0110 0 28566 ER 3 PET HD2 HP 0.115000 1.0080 0 28567 ER 3 PET CE2 CAP -0.115000 12.0110 0 28568 ER 3 PET HE2 HP 0.115000 1.0080 0 28569 ER 3 PET CG CAP 0.100000 12.0110 0 28570 ER 3 PET C1 CL 0.630000 12.0110 0 28571 ER 3 PET O11 OBL -0.520000 15.9990 0 28572 ER 3 PET O12 OSL -0.340000 15.9990 0 28573 ER 3 PET C3 CTL2 -0.050000 12.0110 0 28574 ER 3 PET H31 HAL2 0.090000 1.0080 0 28575 ER 3 PET H32 HAL2 0.090000 1.0080 0 28576 ER 3 PET CZ CAP 0.100000 12.0110 0 28577 ER 3 PET C2 CL 0.630000 12.0110 0 28578 ER 3 PET O21 OBL -0.520000 15.9990 0 28579 ER 3 PET O22 OSL -0.340000 15.9990 0 28580 ER 3 PET C4 CTL2 -0.050000 12.0110 0 28581 ER 3 PET H41 HAL2 0.090000 1.0080 0 28582 ER 3 PET H42 HAL2 0.090000 1.0080 0 28583 ER 4 PET CD1 CAP -0.115000 12.0110 0 28584 ER 4 PET HD1 HP 0.115000 1.0080 0 28585 ER 4 PET CE1 CAP -0.115000 12.0110 0 28586 ER 4 PET HE1 HP 0.115000 1.0080 0 28587 ER 4 PET CD2 CAP -0.115000 12.0110 0 28588 ER 4 PET HD2 HP 0.115000 1.0080 0 28589 ER 4 PET CE2 CAP -0.115000 12.0110 0 28590 ER 4 PET HE2 HP 0.115000 1.0080 0 28591 ER 4 PET CG CAP 0.100000 12.0110 0 28592 ER 4 PET C1 CL 0.630000 12.0110 0 28593 ER 4 PET O11 OBL -0.520000 15.9990 0 28594 ER 4 PET O12 OSL -0.340000 15.9990 0 28595 ER 4 PET C3 CTL2 -0.050000 12.0110 0 28596 ER 4 PET H31 HAL2 0.090000 1.0080 0 28597 ER 4 PET H32 HAL2 0.090000 1.0080 0 28598 ER 4 PET CZ CAP 0.100000 12.0110 0 28599 ER 4 PET C2 CL 0.630000 12.0110 0 28600 ER 4 PET O21 OBL -0.520000 15.9990 0 28601 ER 4 PET O22 OSL -0.340000 15.9990 0 28602 ER 4 PET C4 CTL2 -0.050000 12.0110 0 28603 ER 4 PET H41 HAL2 0.090000 1.0080 0 28604 ER 4 PET H42 HAL2 0.090000 1.0080 0 28605 ER 5 PET CD1 CAP -0.115000 12.0110 0 28606 ER 5 PET HD1 HP 0.115000 1.0080 0 28607 ER 5 PET CE1 CAP -0.115000 12.0110 0 28608 ER 5 PET HE1 HP 0.115000 1.0080 0 28609 ER 5 PET CD2 CAP -0.115000 12.0110 0 28610 ER 5 PET HD2 HP 0.115000 1.0080 0 28611 ER 5 PET CE2 CAP -0.115000 12.0110 0 28612 ER 5 PET HE2 HP 0.115000 1.0080 0 28613 ER 5 PET CG CAP 0.100000 12.0110 0 28614 ER 5 PET C1 CL 0.630000 12.0110 0 28615 ER 5 PET O11 OBL -0.520000 15.9990 0 28616 ER 5 PET O12 OSL -0.340000 15.9990 0 28617 ER 5 PET C3 CTL2 -0.050000 12.0110 0 28618 ER 5 PET H31 HAL2 0.090000 1.0080 0 28619 ER 5 PET H32 HAL2 0.090000 1.0080 0 28620 ER 5 PET CZ CAP 0.100000 12.0110 0 28621 ER 5 PET C2 CL 0.630000 12.0110 0 28622 ER 5 PET O21 OBL -0.520000 15.9990 0 28623 ER 5 PET O22 OSL -0.340000 15.9990 0 28624 ER 5 PET C4 CTL2 -0.050000 12.0110 0 28625 ER 5 PET H41 HAL2 0.090000 1.0080 0 28626 ER 5 PET H42 HAL2 0.090000 1.0080 0 28627 ER 6 PET CD1 CAP -0.115000 12.0110 0 28628 ER 6 PET HD1 HP 0.115000 1.0080 0 28629 ER 6 PET CE1 CAP -0.115000 12.0110 0 28630 ER 6 PET HE1 HP 0.115000 1.0080 0 28631 ER 6 PET CD2 CAP -0.115000 12.0110 0 28632 ER 6 PET HD2 HP 0.115000 1.0080 0 28633 ER 6 PET CE2 CAP -0.115000 12.0110 0 28634 ER 6 PET HE2 HP 0.115000 1.0080 0 28635 ER 6 PET CG CAP 0.100000 12.0110 0 28636 ER 6 PET C1 CL 0.630000 12.0110 0 28637 ER 6 PET O11 OBL -0.520000 15.9990 0 28638 ER 6 PET O12 OSL -0.340000 15.9990 0 28639 ER 6 PET C3 CTL2 -0.050000 12.0110 0 28640 ER 6 PET H31 HAL2 0.090000 1.0080 0 28641 ER 6 PET H32 HAL2 0.090000 1.0080 0 28642 ER 6 PET CZ CAP 0.100000 12.0110 0 28643 ER 6 PET C2 CL 0.630000 12.0110 0 28644 ER 6 PET O21 OBL -0.520000 15.9990 0 28645 ER 6 PET O22 OSL -0.340000 15.9990 0 28646 ER 6 PET C4 CTL2 -0.050000 12.0110 0 28647 ER 6 PET H41 HAL2 0.090000 1.0080 0 28648 ER 6 PET H42 HAL2 0.090000 1.0080 0 28649 ER 7 PET CD1 CAP -0.115000 12.0110 0 28650 ER 7 PET HD1 HP 0.115000 1.0080 0 28651 ER 7 PET CE1 CAP -0.115000 12.0110 0 28652 ER 7 PET HE1 HP 0.115000 1.0080 0 28653 ER 7 PET CD2 CAP -0.115000 12.0110 0 28654 ER 7 PET HD2 HP 0.115000 1.0080 0 28655 ER 7 PET CE2 CAP -0.115000 12.0110 0 28656 ER 7 PET HE2 HP 0.115000 1.0080 0 28657 ER 7 PET CG CAP 0.100000 12.0110 0 28658 ER 7 PET C1 CL 0.630000 12.0110 0 28659 ER 7 PET O11 OBL -0.520000 15.9990 0 28660 ER 7 PET O12 OSL -0.340000 15.9990 0 28661 ER 7 PET C3 CTL2 -0.050000 12.0110 0 28662 ER 7 PET H31 HAL2 0.090000 1.0080 0 28663 ER 7 PET H32 HAL2 0.090000 1.0080 0 28664 ER 7 PET CZ CAP 0.100000 12.0110 0 28665 ER 7 PET C2 CL 0.630000 12.0110 0 28666 ER 7 PET O21 OBL -0.520000 15.9990 0 28667 ER 7 PET O22 OSL -0.340000 15.9990 0 28668 ER 7 PET C4 CTL2 -0.050000 12.0110 0 28669 ER 7 PET H41 HAL2 0.090000 1.0080 0 28670 ER 7 PET H42 HAL2 0.090000 1.0080 0 28671 ER 8 PET CD1 CAP -0.115000 12.0110 0 28672 ER 8 PET HD1 HP 0.115000 1.0080 0 28673 ER 8 PET CE1 CAP -0.115000 12.0110 0 28674 ER 8 PET HE1 HP 0.115000 1.0080 0 28675 ER 8 PET CD2 CAP -0.115000 12.0110 0 28676 ER 8 PET HD2 HP 0.115000 1.0080 0 28677 ER 8 PET CE2 CAP -0.115000 12.0110 0 28678 ER 8 PET HE2 HP 0.115000 1.0080 0 28679 ER 8 PET CG CAP 0.100000 12.0110 0 28680 ER 8 PET C1 CL 0.630000 12.0110 0 28681 ER 8 PET O11 OBL -0.520000 15.9990 0 28682 ER 8 PET O12 OSL -0.340000 15.9990 0 28683 ER 8 PET C3 CTL2 -0.050000 12.0110 0 28684 ER 8 PET H31 HAL2 0.090000 1.0080 0 28685 ER 8 PET H32 HAL2 0.090000 1.0080 0 28686 ER 8 PET CZ CAP 0.100000 12.0110 0 28687 ER 8 PET C2 CL 0.630000 12.0110 0 28688 ER 8 PET O21 OBL -0.520000 15.9990 0 28689 ER 8 PET O22 OSL -0.340000 15.9990 0 28690 ER 8 PET C4 CTL2 -0.050000 12.0110 0 28691 ER 8 PET H41 HAL2 0.090000 1.0080 0 28692 ER 8 PET H42 HAL2 0.090000 1.0080 0 28693 ER 9 PET C1 CD 0.750000 12.0110 0 28694 ER 9 PET O11 OB -0.550000 15.9990 0 28695 ER 9 PET O12 OH1 -0.610000 15.9990 0 28696 ER 9 PET CG CAP -0.030000 12.0110 0 28697 ER 9 PET H12 H 0.440000 1.0080 0 28698 ER 9 PET CD1 CAP -0.115000 12.0110 0 28699 ER 9 PET HD1 HP 0.115000 1.0080 0 28700 ER 9 PET CE1 CAP -0.115000 12.0110 0 28701 ER 9 PET HE1 HP 0.115000 1.0080 0 28702 ER 9 PET CD2 CAP -0.115000 12.0110 0 28703 ER 9 PET HD2 HP 0.115000 1.0080 0 28704 ER 9 PET CE2 CAP -0.115000 12.0110 0 28705 ER 9 PET HE2 HP 0.115000 1.0080 0 28706 ER 9 PET CZ CAP 0.100000 12.0110 0 28707 ER 9 PET C2 CL 0.630000 12.0110 0 28708 ER 9 PET O21 OBL -0.520000 15.9990 0 28709 ER 9 PET O22 OSL -0.340000 15.9990 0 28710 ER 9 PET C4 CTL2 -0.050000 12.0110 0 28711 ER 9 PET H41 HAL2 0.090000 1.0080 0 28712 ER 9 PET H42 HAL2 0.090000 1.0080 0 28713 ES 1 PET C2 CD 0.750000 12.0110 0 28714 ES 1 PET O21 OB -0.550000 15.9990 0 28715 ES 1 PET O22 OH1 -0.610000 15.9990 0 28716 ES 1 PET CZ CAP -0.030000 12.0110 0 28717 ES 1 PET H22 H 0.440000 1.0080 0 28718 ES 1 PET CD1 CAP -0.115000 12.0110 0 28719 ES 1 PET HD1 HP 0.115000 1.0080 0 28720 ES 1 PET CE1 CAP -0.115000 12.0110 0 28721 ES 1 PET HE1 HP 0.115000 1.0080 0 28722 ES 1 PET CD2 CAP -0.115000 12.0110 0 28723 ES 1 PET HD2 HP 0.115000 1.0080 0 28724 ES 1 PET CE2 CAP -0.115000 12.0110 0 28725 ES 1 PET HE2 HP 0.115000 1.0080 0 28726 ES 1 PET CG CAP 0.100000 12.0110 0 28727 ES 1 PET C1 CL 0.630000 12.0110 0 28728 ES 1 PET O11 OBL -0.520000 15.9990 0 28729 ES 1 PET O12 OSL -0.340000 15.9990 0 28730 ES 1 PET C3 CTL2 -0.050000 12.0110 0 28731 ES 1 PET H31 HAL2 0.090000 1.0080 0 28732 ES 1 PET H32 HAL2 0.090000 1.0080 0 28733 ES 2 PET CD1 CAP -0.115000 12.0110 0 28734 ES 2 PET HD1 HP 0.115000 1.0080 0 28735 ES 2 PET CE1 CAP -0.115000 12.0110 0 28736 ES 2 PET HE1 HP 0.115000 1.0080 0 28737 ES 2 PET CD2 CAP -0.115000 12.0110 0 28738 ES 2 PET HD2 HP 0.115000 1.0080 0 28739 ES 2 PET CE2 CAP -0.115000 12.0110 0 28740 ES 2 PET HE2 HP 0.115000 1.0080 0 28741 ES 2 PET CG CAP 0.100000 12.0110 0 28742 ES 2 PET C1 CL 0.630000 12.0110 0 28743 ES 2 PET O11 OBL -0.520000 15.9990 0 28744 ES 2 PET O12 OSL -0.340000 15.9990 0 28745 ES 2 PET C3 CTL2 -0.050000 12.0110 0 28746 ES 2 PET H31 HAL2 0.090000 1.0080 0 28747 ES 2 PET H32 HAL2 0.090000 1.0080 0 28748 ES 2 PET CZ CAP 0.100000 12.0110 0 28749 ES 2 PET C2 CL 0.630000 12.0110 0 28750 ES 2 PET O21 OBL -0.520000 15.9990 0 28751 ES 2 PET O22 OSL -0.340000 15.9990 0 28752 ES 2 PET C4 CTL2 -0.050000 12.0110 0 28753 ES 2 PET H41 HAL2 0.090000 1.0080 0 28754 ES 2 PET H42 HAL2 0.090000 1.0080 0 28755 ES 3 PET CD1 CAP -0.115000 12.0110 0 28756 ES 3 PET HD1 HP 0.115000 1.0080 0 28757 ES 3 PET CE1 CAP -0.115000 12.0110 0 28758 ES 3 PET HE1 HP 0.115000 1.0080 0 28759 ES 3 PET CD2 CAP -0.115000 12.0110 0 28760 ES 3 PET HD2 HP 0.115000 1.0080 0 28761 ES 3 PET CE2 CAP -0.115000 12.0110 0 28762 ES 3 PET HE2 HP 0.115000 1.0080 0 28763 ES 3 PET CG CAP 0.100000 12.0110 0 28764 ES 3 PET C1 CL 0.630000 12.0110 0 28765 ES 3 PET O11 OBL -0.520000 15.9990 0 28766 ES 3 PET O12 OSL -0.340000 15.9990 0 28767 ES 3 PET C3 CTL2 -0.050000 12.0110 0 28768 ES 3 PET H31 HAL2 0.090000 1.0080 0 28769 ES 3 PET H32 HAL2 0.090000 1.0080 0 28770 ES 3 PET CZ CAP 0.100000 12.0110 0 28771 ES 3 PET C2 CL 0.630000 12.0110 0 28772 ES 3 PET O21 OBL -0.520000 15.9990 0 28773 ES 3 PET O22 OSL -0.340000 15.9990 0 28774 ES 3 PET C4 CTL2 -0.050000 12.0110 0 28775 ES 3 PET H41 HAL2 0.090000 1.0080 0 28776 ES 3 PET H42 HAL2 0.090000 1.0080 0 28777 ES 4 PET CD1 CAP -0.115000 12.0110 0 28778 ES 4 PET HD1 HP 0.115000 1.0080 0 28779 ES 4 PET CE1 CAP -0.115000 12.0110 0 28780 ES 4 PET HE1 HP 0.115000 1.0080 0 28781 ES 4 PET CD2 CAP -0.115000 12.0110 0 28782 ES 4 PET HD2 HP 0.115000 1.0080 0 28783 ES 4 PET CE2 CAP -0.115000 12.0110 0 28784 ES 4 PET HE2 HP 0.115000 1.0080 0 28785 ES 4 PET CG CAP 0.100000 12.0110 0 28786 ES 4 PET C1 CL 0.630000 12.0110 0 28787 ES 4 PET O11 OBL -0.520000 15.9990 0 28788 ES 4 PET O12 OSL -0.340000 15.9990 0 28789 ES 4 PET C3 CTL2 -0.050000 12.0110 0 28790 ES 4 PET H31 HAL2 0.090000 1.0080 0 28791 ES 4 PET H32 HAL2 0.090000 1.0080 0 28792 ES 4 PET CZ CAP 0.100000 12.0110 0 28793 ES 4 PET C2 CL 0.630000 12.0110 0 28794 ES 4 PET O21 OBL -0.520000 15.9990 0 28795 ES 4 PET O22 OSL -0.340000 15.9990 0 28796 ES 4 PET C4 CTL2 -0.050000 12.0110 0 28797 ES 4 PET H41 HAL2 0.090000 1.0080 0 28798 ES 4 PET H42 HAL2 0.090000 1.0080 0 28799 ES 5 PET CD1 CAP -0.115000 12.0110 0 28800 ES 5 PET HD1 HP 0.115000 1.0080 0 28801 ES 5 PET CE1 CAP -0.115000 12.0110 0 28802 ES 5 PET HE1 HP 0.115000 1.0080 0 28803 ES 5 PET CD2 CAP -0.115000 12.0110 0 28804 ES 5 PET HD2 HP 0.115000 1.0080 0 28805 ES 5 PET CE2 CAP -0.115000 12.0110 0 28806 ES 5 PET HE2 HP 0.115000 1.0080 0 28807 ES 5 PET CG CAP 0.100000 12.0110 0 28808 ES 5 PET C1 CL 0.630000 12.0110 0 28809 ES 5 PET O11 OBL -0.520000 15.9990 0 28810 ES 5 PET O12 OSL -0.340000 15.9990 0 28811 ES 5 PET C3 CTL2 -0.050000 12.0110 0 28812 ES 5 PET H31 HAL2 0.090000 1.0080 0 28813 ES 5 PET H32 HAL2 0.090000 1.0080 0 28814 ES 5 PET CZ CAP 0.100000 12.0110 0 28815 ES 5 PET C2 CL 0.630000 12.0110 0 28816 ES 5 PET O21 OBL -0.520000 15.9990 0 28817 ES 5 PET O22 OSL -0.340000 15.9990 0 28818 ES 5 PET C4 CTL2 -0.050000 12.0110 0 28819 ES 5 PET H41 HAL2 0.090000 1.0080 0 28820 ES 5 PET H42 HAL2 0.090000 1.0080 0 28821 ES 6 PET CD1 CAP -0.115000 12.0110 0 28822 ES 6 PET HD1 HP 0.115000 1.0080 0 28823 ES 6 PET CE1 CAP -0.115000 12.0110 0 28824 ES 6 PET HE1 HP 0.115000 1.0080 0 28825 ES 6 PET CD2 CAP -0.115000 12.0110 0 28826 ES 6 PET HD2 HP 0.115000 1.0080 0 28827 ES 6 PET CE2 CAP -0.115000 12.0110 0 28828 ES 6 PET HE2 HP 0.115000 1.0080 0 28829 ES 6 PET CG CAP 0.100000 12.0110 0 28830 ES 6 PET C1 CL 0.630000 12.0110 0 28831 ES 6 PET O11 OBL -0.520000 15.9990 0 28832 ES 6 PET O12 OSL -0.340000 15.9990 0 28833 ES 6 PET C3 CTL2 -0.050000 12.0110 0 28834 ES 6 PET H31 HAL2 0.090000 1.0080 0 28835 ES 6 PET H32 HAL2 0.090000 1.0080 0 28836 ES 6 PET CZ CAP 0.100000 12.0110 0 28837 ES 6 PET C2 CL 0.630000 12.0110 0 28838 ES 6 PET O21 OBL -0.520000 15.9990 0 28839 ES 6 PET O22 OSL -0.340000 15.9990 0 28840 ES 6 PET C4 CTL2 -0.050000 12.0110 0 28841 ES 6 PET H41 HAL2 0.090000 1.0080 0 28842 ES 6 PET H42 HAL2 0.090000 1.0080 0 28843 ES 7 PET CD1 CAP -0.115000 12.0110 0 28844 ES 7 PET HD1 HP 0.115000 1.0080 0 28845 ES 7 PET CE1 CAP -0.115000 12.0110 0 28846 ES 7 PET HE1 HP 0.115000 1.0080 0 28847 ES 7 PET CD2 CAP -0.115000 12.0110 0 28848 ES 7 PET HD2 HP 0.115000 1.0080 0 28849 ES 7 PET CE2 CAP -0.115000 12.0110 0 28850 ES 7 PET HE2 HP 0.115000 1.0080 0 28851 ES 7 PET CG CAP 0.100000 12.0110 0 28852 ES 7 PET C1 CL 0.630000 12.0110 0 28853 ES 7 PET O11 OBL -0.520000 15.9990 0 28854 ES 7 PET O12 OSL -0.340000 15.9990 0 28855 ES 7 PET C3 CTL2 -0.050000 12.0110 0 28856 ES 7 PET H31 HAL2 0.090000 1.0080 0 28857 ES 7 PET H32 HAL2 0.090000 1.0080 0 28858 ES 7 PET CZ CAP 0.100000 12.0110 0 28859 ES 7 PET C2 CL 0.630000 12.0110 0 28860 ES 7 PET O21 OBL -0.520000 15.9990 0 28861 ES 7 PET O22 OSL -0.340000 15.9990 0 28862 ES 7 PET C4 CTL2 -0.050000 12.0110 0 28863 ES 7 PET H41 HAL2 0.090000 1.0080 0 28864 ES 7 PET H42 HAL2 0.090000 1.0080 0 28865 ES 8 PET CD1 CAP -0.115000 12.0110 0 28866 ES 8 PET HD1 HP 0.115000 1.0080 0 28867 ES 8 PET CE1 CAP -0.115000 12.0110 0 28868 ES 8 PET HE1 HP 0.115000 1.0080 0 28869 ES 8 PET CD2 CAP -0.115000 12.0110 0 28870 ES 8 PET HD2 HP 0.115000 1.0080 0 28871 ES 8 PET CE2 CAP -0.115000 12.0110 0 28872 ES 8 PET HE2 HP 0.115000 1.0080 0 28873 ES 8 PET CG CAP 0.100000 12.0110 0 28874 ES 8 PET C1 CL 0.630000 12.0110 0 28875 ES 8 PET O11 OBL -0.520000 15.9990 0 28876 ES 8 PET O12 OSL -0.340000 15.9990 0 28877 ES 8 PET C3 CTL2 -0.050000 12.0110 0 28878 ES 8 PET H31 HAL2 0.090000 1.0080 0 28879 ES 8 PET H32 HAL2 0.090000 1.0080 0 28880 ES 8 PET CZ CAP 0.100000 12.0110 0 28881 ES 8 PET C2 CL 0.630000 12.0110 0 28882 ES 8 PET O21 OBL -0.520000 15.9990 0 28883 ES 8 PET O22 OSL -0.340000 15.9990 0 28884 ES 8 PET C4 CTL2 -0.050000 12.0110 0 28885 ES 8 PET H41 HAL2 0.090000 1.0080 0 28886 ES 8 PET H42 HAL2 0.090000 1.0080 0 28887 ES 9 PET C1 CD 0.750000 12.0110 0 28888 ES 9 PET O11 OB -0.550000 15.9990 0 28889 ES 9 PET O12 OH1 -0.610000 15.9990 0 28890 ES 9 PET CG CAP -0.030000 12.0110 0 28891 ES 9 PET H12 H 0.440000 1.0080 0 28892 ES 9 PET CD1 CAP -0.115000 12.0110 0 28893 ES 9 PET HD1 HP 0.115000 1.0080 0 28894 ES 9 PET CE1 CAP -0.115000 12.0110 0 28895 ES 9 PET HE1 HP 0.115000 1.0080 0 28896 ES 9 PET CD2 CAP -0.115000 12.0110 0 28897 ES 9 PET HD2 HP 0.115000 1.0080 0 28898 ES 9 PET CE2 CAP -0.115000 12.0110 0 28899 ES 9 PET HE2 HP 0.115000 1.0080 0 28900 ES 9 PET CZ CAP 0.100000 12.0110 0 28901 ES 9 PET C2 CL 0.630000 12.0110 0 28902 ES 9 PET O21 OBL -0.520000 15.9990 0 28903 ES 9 PET O22 OSL -0.340000 15.9990 0 28904 ES 9 PET C4 CTL2 -0.050000 12.0110 0 28905 ES 9 PET H41 HAL2 0.090000 1.0080 0 28906 ES 9 PET H42 HAL2 0.090000 1.0080 0 28907 ET 1 PET C2 CD 0.750000 12.0110 0 28908 ET 1 PET O21 OB -0.550000 15.9990 0 28909 ET 1 PET O22 OH1 -0.610000 15.9990 0 28910 ET 1 PET CZ CAP -0.030000 12.0110 0 28911 ET 1 PET H22 H 0.440000 1.0080 0 28912 ET 1 PET CD1 CAP -0.115000 12.0110 0 28913 ET 1 PET HD1 HP 0.115000 1.0080 0 28914 ET 1 PET CE1 CAP -0.115000 12.0110 0 28915 ET 1 PET HE1 HP 0.115000 1.0080 0 28916 ET 1 PET CD2 CAP -0.115000 12.0110 0 28917 ET 1 PET HD2 HP 0.115000 1.0080 0 28918 ET 1 PET CE2 CAP -0.115000 12.0110 0 28919 ET 1 PET HE2 HP 0.115000 1.0080 0 28920 ET 1 PET CG CAP 0.100000 12.0110 0 28921 ET 1 PET C1 CL 0.630000 12.0110 0 28922 ET 1 PET O11 OBL -0.520000 15.9990 0 28923 ET 1 PET O12 OSL -0.340000 15.9990 0 28924 ET 1 PET C3 CTL2 -0.050000 12.0110 0 28925 ET 1 PET H31 HAL2 0.090000 1.0080 0 28926 ET 1 PET H32 HAL2 0.090000 1.0080 0 28927 ET 2 PET CD1 CAP -0.115000 12.0110 0 28928 ET 2 PET HD1 HP 0.115000 1.0080 0 28929 ET 2 PET CE1 CAP -0.115000 12.0110 0 28930 ET 2 PET HE1 HP 0.115000 1.0080 0 28931 ET 2 PET CD2 CAP -0.115000 12.0110 0 28932 ET 2 PET HD2 HP 0.115000 1.0080 0 28933 ET 2 PET CE2 CAP -0.115000 12.0110 0 28934 ET 2 PET HE2 HP 0.115000 1.0080 0 28935 ET 2 PET CG CAP 0.100000 12.0110 0 28936 ET 2 PET C1 CL 0.630000 12.0110 0 28937 ET 2 PET O11 OBL -0.520000 15.9990 0 28938 ET 2 PET O12 OSL -0.340000 15.9990 0 28939 ET 2 PET C3 CTL2 -0.050000 12.0110 0 28940 ET 2 PET H31 HAL2 0.090000 1.0080 0 28941 ET 2 PET H32 HAL2 0.090000 1.0080 0 28942 ET 2 PET CZ CAP 0.100000 12.0110 0 28943 ET 2 PET C2 CL 0.630000 12.0110 0 28944 ET 2 PET O21 OBL -0.520000 15.9990 0 28945 ET 2 PET O22 OSL -0.340000 15.9990 0 28946 ET 2 PET C4 CTL2 -0.050000 12.0110 0 28947 ET 2 PET H41 HAL2 0.090000 1.0080 0 28948 ET 2 PET H42 HAL2 0.090000 1.0080 0 28949 ET 3 PET CD1 CAP -0.115000 12.0110 0 28950 ET 3 PET HD1 HP 0.115000 1.0080 0 28951 ET 3 PET CE1 CAP -0.115000 12.0110 0 28952 ET 3 PET HE1 HP 0.115000 1.0080 0 28953 ET 3 PET CD2 CAP -0.115000 12.0110 0 28954 ET 3 PET HD2 HP 0.115000 1.0080 0 28955 ET 3 PET CE2 CAP -0.115000 12.0110 0 28956 ET 3 PET HE2 HP 0.115000 1.0080 0 28957 ET 3 PET CG CAP 0.100000 12.0110 0 28958 ET 3 PET C1 CL 0.630000 12.0110 0 28959 ET 3 PET O11 OBL -0.520000 15.9990 0 28960 ET 3 PET O12 OSL -0.340000 15.9990 0 28961 ET 3 PET C3 CTL2 -0.050000 12.0110 0 28962 ET 3 PET H31 HAL2 0.090000 1.0080 0 28963 ET 3 PET H32 HAL2 0.090000 1.0080 0 28964 ET 3 PET CZ CAP 0.100000 12.0110 0 28965 ET 3 PET C2 CL 0.630000 12.0110 0 28966 ET 3 PET O21 OBL -0.520000 15.9990 0 28967 ET 3 PET O22 OSL -0.340000 15.9990 0 28968 ET 3 PET C4 CTL2 -0.050000 12.0110 0 28969 ET 3 PET H41 HAL2 0.090000 1.0080 0 28970 ET 3 PET H42 HAL2 0.090000 1.0080 0 28971 ET 4 PET CD1 CAP -0.115000 12.0110 0 28972 ET 4 PET HD1 HP 0.115000 1.0080 0 28973 ET 4 PET CE1 CAP -0.115000 12.0110 0 28974 ET 4 PET HE1 HP 0.115000 1.0080 0 28975 ET 4 PET CD2 CAP -0.115000 12.0110 0 28976 ET 4 PET HD2 HP 0.115000 1.0080 0 28977 ET 4 PET CE2 CAP -0.115000 12.0110 0 28978 ET 4 PET HE2 HP 0.115000 1.0080 0 28979 ET 4 PET CG CAP 0.100000 12.0110 0 28980 ET 4 PET C1 CL 0.630000 12.0110 0 28981 ET 4 PET O11 OBL -0.520000 15.9990 0 28982 ET 4 PET O12 OSL -0.340000 15.9990 0 28983 ET 4 PET C3 CTL2 -0.050000 12.0110 0 28984 ET 4 PET H31 HAL2 0.090000 1.0080 0 28985 ET 4 PET H32 HAL2 0.090000 1.0080 0 28986 ET 4 PET CZ CAP 0.100000 12.0110 0 28987 ET 4 PET C2 CL 0.630000 12.0110 0 28988 ET 4 PET O21 OBL -0.520000 15.9990 0 28989 ET 4 PET O22 OSL -0.340000 15.9990 0 28990 ET 4 PET C4 CTL2 -0.050000 12.0110 0 28991 ET 4 PET H41 HAL2 0.090000 1.0080 0 28992 ET 4 PET H42 HAL2 0.090000 1.0080 0 28993 ET 5 PET CD1 CAP -0.115000 12.0110 0 28994 ET 5 PET HD1 HP 0.115000 1.0080 0 28995 ET 5 PET CE1 CAP -0.115000 12.0110 0 28996 ET 5 PET HE1 HP 0.115000 1.0080 0 28997 ET 5 PET CD2 CAP -0.115000 12.0110 0 28998 ET 5 PET HD2 HP 0.115000 1.0080 0 28999 ET 5 PET CE2 CAP -0.115000 12.0110 0 29000 ET 5 PET HE2 HP 0.115000 1.0080 0 29001 ET 5 PET CG CAP 0.100000 12.0110 0 29002 ET 5 PET C1 CL 0.630000 12.0110 0 29003 ET 5 PET O11 OBL -0.520000 15.9990 0 29004 ET 5 PET O12 OSL -0.340000 15.9990 0 29005 ET 5 PET C3 CTL2 -0.050000 12.0110 0 29006 ET 5 PET H31 HAL2 0.090000 1.0080 0 29007 ET 5 PET H32 HAL2 0.090000 1.0080 0 29008 ET 5 PET CZ CAP 0.100000 12.0110 0 29009 ET 5 PET C2 CL 0.630000 12.0110 0 29010 ET 5 PET O21 OBL -0.520000 15.9990 0 29011 ET 5 PET O22 OSL -0.340000 15.9990 0 29012 ET 5 PET C4 CTL2 -0.050000 12.0110 0 29013 ET 5 PET H41 HAL2 0.090000 1.0080 0 29014 ET 5 PET H42 HAL2 0.090000 1.0080 0 29015 ET 6 PET CD1 CAP -0.115000 12.0110 0 29016 ET 6 PET HD1 HP 0.115000 1.0080 0 29017 ET 6 PET CE1 CAP -0.115000 12.0110 0 29018 ET 6 PET HE1 HP 0.115000 1.0080 0 29019 ET 6 PET CD2 CAP -0.115000 12.0110 0 29020 ET 6 PET HD2 HP 0.115000 1.0080 0 29021 ET 6 PET CE2 CAP -0.115000 12.0110 0 29022 ET 6 PET HE2 HP 0.115000 1.0080 0 29023 ET 6 PET CG CAP 0.100000 12.0110 0 29024 ET 6 PET C1 CL 0.630000 12.0110 0 29025 ET 6 PET O11 OBL -0.520000 15.9990 0 29026 ET 6 PET O12 OSL -0.340000 15.9990 0 29027 ET 6 PET C3 CTL2 -0.050000 12.0110 0 29028 ET 6 PET H31 HAL2 0.090000 1.0080 0 29029 ET 6 PET H32 HAL2 0.090000 1.0080 0 29030 ET 6 PET CZ CAP 0.100000 12.0110 0 29031 ET 6 PET C2 CL 0.630000 12.0110 0 29032 ET 6 PET O21 OBL -0.520000 15.9990 0 29033 ET 6 PET O22 OSL -0.340000 15.9990 0 29034 ET 6 PET C4 CTL2 -0.050000 12.0110 0 29035 ET 6 PET H41 HAL2 0.090000 1.0080 0 29036 ET 6 PET H42 HAL2 0.090000 1.0080 0 29037 ET 7 PET CD1 CAP -0.115000 12.0110 0 29038 ET 7 PET HD1 HP 0.115000 1.0080 0 29039 ET 7 PET CE1 CAP -0.115000 12.0110 0 29040 ET 7 PET HE1 HP 0.115000 1.0080 0 29041 ET 7 PET CD2 CAP -0.115000 12.0110 0 29042 ET 7 PET HD2 HP 0.115000 1.0080 0 29043 ET 7 PET CE2 CAP -0.115000 12.0110 0 29044 ET 7 PET HE2 HP 0.115000 1.0080 0 29045 ET 7 PET CG CAP 0.100000 12.0110 0 29046 ET 7 PET C1 CL 0.630000 12.0110 0 29047 ET 7 PET O11 OBL -0.520000 15.9990 0 29048 ET 7 PET O12 OSL -0.340000 15.9990 0 29049 ET 7 PET C3 CTL2 -0.050000 12.0110 0 29050 ET 7 PET H31 HAL2 0.090000 1.0080 0 29051 ET 7 PET H32 HAL2 0.090000 1.0080 0 29052 ET 7 PET CZ CAP 0.100000 12.0110 0 29053 ET 7 PET C2 CL 0.630000 12.0110 0 29054 ET 7 PET O21 OBL -0.520000 15.9990 0 29055 ET 7 PET O22 OSL -0.340000 15.9990 0 29056 ET 7 PET C4 CTL2 -0.050000 12.0110 0 29057 ET 7 PET H41 HAL2 0.090000 1.0080 0 29058 ET 7 PET H42 HAL2 0.090000 1.0080 0 29059 ET 8 PET CD1 CAP -0.115000 12.0110 0 29060 ET 8 PET HD1 HP 0.115000 1.0080 0 29061 ET 8 PET CE1 CAP -0.115000 12.0110 0 29062 ET 8 PET HE1 HP 0.115000 1.0080 0 29063 ET 8 PET CD2 CAP -0.115000 12.0110 0 29064 ET 8 PET HD2 HP 0.115000 1.0080 0 29065 ET 8 PET CE2 CAP -0.115000 12.0110 0 29066 ET 8 PET HE2 HP 0.115000 1.0080 0 29067 ET 8 PET CG CAP 0.100000 12.0110 0 29068 ET 8 PET C1 CL 0.630000 12.0110 0 29069 ET 8 PET O11 OBL -0.520000 15.9990 0 29070 ET 8 PET O12 OSL -0.340000 15.9990 0 29071 ET 8 PET C3 CTL2 -0.050000 12.0110 0 29072 ET 8 PET H31 HAL2 0.090000 1.0080 0 29073 ET 8 PET H32 HAL2 0.090000 1.0080 0 29074 ET 8 PET CZ CAP 0.100000 12.0110 0 29075 ET 8 PET C2 CL 0.630000 12.0110 0 29076 ET 8 PET O21 OBL -0.520000 15.9990 0 29077 ET 8 PET O22 OSL -0.340000 15.9990 0 29078 ET 8 PET C4 CTL2 -0.050000 12.0110 0 29079 ET 8 PET H41 HAL2 0.090000 1.0080 0 29080 ET 8 PET H42 HAL2 0.090000 1.0080 0 29081 ET 9 PET C1 CD 0.750000 12.0110 0 29082 ET 9 PET O11 OB -0.550000 15.9990 0 29083 ET 9 PET O12 OH1 -0.610000 15.9990 0 29084 ET 9 PET CG CAP -0.030000 12.0110 0 29085 ET 9 PET H12 H 0.440000 1.0080 0 29086 ET 9 PET CD1 CAP -0.115000 12.0110 0 29087 ET 9 PET HD1 HP 0.115000 1.0080 0 29088 ET 9 PET CE1 CAP -0.115000 12.0110 0 29089 ET 9 PET HE1 HP 0.115000 1.0080 0 29090 ET 9 PET CD2 CAP -0.115000 12.0110 0 29091 ET 9 PET HD2 HP 0.115000 1.0080 0 29092 ET 9 PET CE2 CAP -0.115000 12.0110 0 29093 ET 9 PET HE2 HP 0.115000 1.0080 0 29094 ET 9 PET CZ CAP 0.100000 12.0110 0 29095 ET 9 PET C2 CL 0.630000 12.0110 0 29096 ET 9 PET O21 OBL -0.520000 15.9990 0 29097 ET 9 PET O22 OSL -0.340000 15.9990 0 29098 ET 9 PET C4 CTL2 -0.050000 12.0110 0 29099 ET 9 PET H41 HAL2 0.090000 1.0080 0 29100 ET 9 PET H42 HAL2 0.090000 1.0080 0 29101 EU 1 PET C2 CD 0.750000 12.0110 0 29102 EU 1 PET O21 OB -0.550000 15.9990 0 29103 EU 1 PET O22 OH1 -0.610000 15.9990 0 29104 EU 1 PET CZ CAP -0.030000 12.0110 0 29105 EU 1 PET H22 H 0.440000 1.0080 0 29106 EU 1 PET CD1 CAP -0.115000 12.0110 0 29107 EU 1 PET HD1 HP 0.115000 1.0080 0 29108 EU 1 PET CE1 CAP -0.115000 12.0110 0 29109 EU 1 PET HE1 HP 0.115000 1.0080 0 29110 EU 1 PET CD2 CAP -0.115000 12.0110 0 29111 EU 1 PET HD2 HP 0.115000 1.0080 0 29112 EU 1 PET CE2 CAP -0.115000 12.0110 0 29113 EU 1 PET HE2 HP 0.115000 1.0080 0 29114 EU 1 PET CG CAP 0.100000 12.0110 0 29115 EU 1 PET C1 CL 0.630000 12.0110 0 29116 EU 1 PET O11 OBL -0.520000 15.9990 0 29117 EU 1 PET O12 OSL -0.340000 15.9990 0 29118 EU 1 PET C3 CTL2 -0.050000 12.0110 0 29119 EU 1 PET H31 HAL2 0.090000 1.0080 0 29120 EU 1 PET H32 HAL2 0.090000 1.0080 0 29121 EU 2 PET CD1 CAP -0.115000 12.0110 0 29122 EU 2 PET HD1 HP 0.115000 1.0080 0 29123 EU 2 PET CE1 CAP -0.115000 12.0110 0 29124 EU 2 PET HE1 HP 0.115000 1.0080 0 29125 EU 2 PET CD2 CAP -0.115000 12.0110 0 29126 EU 2 PET HD2 HP 0.115000 1.0080 0 29127 EU 2 PET CE2 CAP -0.115000 12.0110 0 29128 EU 2 PET HE2 HP 0.115000 1.0080 0 29129 EU 2 PET CG CAP 0.100000 12.0110 0 29130 EU 2 PET C1 CL 0.630000 12.0110 0 29131 EU 2 PET O11 OBL -0.520000 15.9990 0 29132 EU 2 PET O12 OSL -0.340000 15.9990 0 29133 EU 2 PET C3 CTL2 -0.050000 12.0110 0 29134 EU 2 PET H31 HAL2 0.090000 1.0080 0 29135 EU 2 PET H32 HAL2 0.090000 1.0080 0 29136 EU 2 PET CZ CAP 0.100000 12.0110 0 29137 EU 2 PET C2 CL 0.630000 12.0110 0 29138 EU 2 PET O21 OBL -0.520000 15.9990 0 29139 EU 2 PET O22 OSL -0.340000 15.9990 0 29140 EU 2 PET C4 CTL2 -0.050000 12.0110 0 29141 EU 2 PET H41 HAL2 0.090000 1.0080 0 29142 EU 2 PET H42 HAL2 0.090000 1.0080 0 29143 EU 3 PET CD1 CAP -0.115000 12.0110 0 29144 EU 3 PET HD1 HP 0.115000 1.0080 0 29145 EU 3 PET CE1 CAP -0.115000 12.0110 0 29146 EU 3 PET HE1 HP 0.115000 1.0080 0 29147 EU 3 PET CD2 CAP -0.115000 12.0110 0 29148 EU 3 PET HD2 HP 0.115000 1.0080 0 29149 EU 3 PET CE2 CAP -0.115000 12.0110 0 29150 EU 3 PET HE2 HP 0.115000 1.0080 0 29151 EU 3 PET CG CAP 0.100000 12.0110 0 29152 EU 3 PET C1 CL 0.630000 12.0110 0 29153 EU 3 PET O11 OBL -0.520000 15.9990 0 29154 EU 3 PET O12 OSL -0.340000 15.9990 0 29155 EU 3 PET C3 CTL2 -0.050000 12.0110 0 29156 EU 3 PET H31 HAL2 0.090000 1.0080 0 29157 EU 3 PET H32 HAL2 0.090000 1.0080 0 29158 EU 3 PET CZ CAP 0.100000 12.0110 0 29159 EU 3 PET C2 CL 0.630000 12.0110 0 29160 EU 3 PET O21 OBL -0.520000 15.9990 0 29161 EU 3 PET O22 OSL -0.340000 15.9990 0 29162 EU 3 PET C4 CTL2 -0.050000 12.0110 0 29163 EU 3 PET H41 HAL2 0.090000 1.0080 0 29164 EU 3 PET H42 HAL2 0.090000 1.0080 0 29165 EU 4 PET CD1 CAP -0.115000 12.0110 0 29166 EU 4 PET HD1 HP 0.115000 1.0080 0 29167 EU 4 PET CE1 CAP -0.115000 12.0110 0 29168 EU 4 PET HE1 HP 0.115000 1.0080 0 29169 EU 4 PET CD2 CAP -0.115000 12.0110 0 29170 EU 4 PET HD2 HP 0.115000 1.0080 0 29171 EU 4 PET CE2 CAP -0.115000 12.0110 0 29172 EU 4 PET HE2 HP 0.115000 1.0080 0 29173 EU 4 PET CG CAP 0.100000 12.0110 0 29174 EU 4 PET C1 CL 0.630000 12.0110 0 29175 EU 4 PET O11 OBL -0.520000 15.9990 0 29176 EU 4 PET O12 OSL -0.340000 15.9990 0 29177 EU 4 PET C3 CTL2 -0.050000 12.0110 0 29178 EU 4 PET H31 HAL2 0.090000 1.0080 0 29179 EU 4 PET H32 HAL2 0.090000 1.0080 0 29180 EU 4 PET CZ CAP 0.100000 12.0110 0 29181 EU 4 PET C2 CL 0.630000 12.0110 0 29182 EU 4 PET O21 OBL -0.520000 15.9990 0 29183 EU 4 PET O22 OSL -0.340000 15.9990 0 29184 EU 4 PET C4 CTL2 -0.050000 12.0110 0 29185 EU 4 PET H41 HAL2 0.090000 1.0080 0 29186 EU 4 PET H42 HAL2 0.090000 1.0080 0 29187 EU 5 PET CD1 CAP -0.115000 12.0110 0 29188 EU 5 PET HD1 HP 0.115000 1.0080 0 29189 EU 5 PET CE1 CAP -0.115000 12.0110 0 29190 EU 5 PET HE1 HP 0.115000 1.0080 0 29191 EU 5 PET CD2 CAP -0.115000 12.0110 0 29192 EU 5 PET HD2 HP 0.115000 1.0080 0 29193 EU 5 PET CE2 CAP -0.115000 12.0110 0 29194 EU 5 PET HE2 HP 0.115000 1.0080 0 29195 EU 5 PET CG CAP 0.100000 12.0110 0 29196 EU 5 PET C1 CL 0.630000 12.0110 0 29197 EU 5 PET O11 OBL -0.520000 15.9990 0 29198 EU 5 PET O12 OSL -0.340000 15.9990 0 29199 EU 5 PET C3 CTL2 -0.050000 12.0110 0 29200 EU 5 PET H31 HAL2 0.090000 1.0080 0 29201 EU 5 PET H32 HAL2 0.090000 1.0080 0 29202 EU 5 PET CZ CAP 0.100000 12.0110 0 29203 EU 5 PET C2 CL 0.630000 12.0110 0 29204 EU 5 PET O21 OBL -0.520000 15.9990 0 29205 EU 5 PET O22 OSL -0.340000 15.9990 0 29206 EU 5 PET C4 CTL2 -0.050000 12.0110 0 29207 EU 5 PET H41 HAL2 0.090000 1.0080 0 29208 EU 5 PET H42 HAL2 0.090000 1.0080 0 29209 EU 6 PET CD1 CAP -0.115000 12.0110 0 29210 EU 6 PET HD1 HP 0.115000 1.0080 0 29211 EU 6 PET CE1 CAP -0.115000 12.0110 0 29212 EU 6 PET HE1 HP 0.115000 1.0080 0 29213 EU 6 PET CD2 CAP -0.115000 12.0110 0 29214 EU 6 PET HD2 HP 0.115000 1.0080 0 29215 EU 6 PET CE2 CAP -0.115000 12.0110 0 29216 EU 6 PET HE2 HP 0.115000 1.0080 0 29217 EU 6 PET CG CAP 0.100000 12.0110 0 29218 EU 6 PET C1 CL 0.630000 12.0110 0 29219 EU 6 PET O11 OBL -0.520000 15.9990 0 29220 EU 6 PET O12 OSL -0.340000 15.9990 0 29221 EU 6 PET C3 CTL2 -0.050000 12.0110 0 29222 EU 6 PET H31 HAL2 0.090000 1.0080 0 29223 EU 6 PET H32 HAL2 0.090000 1.0080 0 29224 EU 6 PET CZ CAP 0.100000 12.0110 0 29225 EU 6 PET C2 CL 0.630000 12.0110 0 29226 EU 6 PET O21 OBL -0.520000 15.9990 0 29227 EU 6 PET O22 OSL -0.340000 15.9990 0 29228 EU 6 PET C4 CTL2 -0.050000 12.0110 0 29229 EU 6 PET H41 HAL2 0.090000 1.0080 0 29230 EU 6 PET H42 HAL2 0.090000 1.0080 0 29231 EU 7 PET CD1 CAP -0.115000 12.0110 0 29232 EU 7 PET HD1 HP 0.115000 1.0080 0 29233 EU 7 PET CE1 CAP -0.115000 12.0110 0 29234 EU 7 PET HE1 HP 0.115000 1.0080 0 29235 EU 7 PET CD2 CAP -0.115000 12.0110 0 29236 EU 7 PET HD2 HP 0.115000 1.0080 0 29237 EU 7 PET CE2 CAP -0.115000 12.0110 0 29238 EU 7 PET HE2 HP 0.115000 1.0080 0 29239 EU 7 PET CG CAP 0.100000 12.0110 0 29240 EU 7 PET C1 CL 0.630000 12.0110 0 29241 EU 7 PET O11 OBL -0.520000 15.9990 0 29242 EU 7 PET O12 OSL -0.340000 15.9990 0 29243 EU 7 PET C3 CTL2 -0.050000 12.0110 0 29244 EU 7 PET H31 HAL2 0.090000 1.0080 0 29245 EU 7 PET H32 HAL2 0.090000 1.0080 0 29246 EU 7 PET CZ CAP 0.100000 12.0110 0 29247 EU 7 PET C2 CL 0.630000 12.0110 0 29248 EU 7 PET O21 OBL -0.520000 15.9990 0 29249 EU 7 PET O22 OSL -0.340000 15.9990 0 29250 EU 7 PET C4 CTL2 -0.050000 12.0110 0 29251 EU 7 PET H41 HAL2 0.090000 1.0080 0 29252 EU 7 PET H42 HAL2 0.090000 1.0080 0 29253 EU 8 PET CD1 CAP -0.115000 12.0110 0 29254 EU 8 PET HD1 HP 0.115000 1.0080 0 29255 EU 8 PET CE1 CAP -0.115000 12.0110 0 29256 EU 8 PET HE1 HP 0.115000 1.0080 0 29257 EU 8 PET CD2 CAP -0.115000 12.0110 0 29258 EU 8 PET HD2 HP 0.115000 1.0080 0 29259 EU 8 PET CE2 CAP -0.115000 12.0110 0 29260 EU 8 PET HE2 HP 0.115000 1.0080 0 29261 EU 8 PET CG CAP 0.100000 12.0110 0 29262 EU 8 PET C1 CL 0.630000 12.0110 0 29263 EU 8 PET O11 OBL -0.520000 15.9990 0 29264 EU 8 PET O12 OSL -0.340000 15.9990 0 29265 EU 8 PET C3 CTL2 -0.050000 12.0110 0 29266 EU 8 PET H31 HAL2 0.090000 1.0080 0 29267 EU 8 PET H32 HAL2 0.090000 1.0080 0 29268 EU 8 PET CZ CAP 0.100000 12.0110 0 29269 EU 8 PET C2 CL 0.630000 12.0110 0 29270 EU 8 PET O21 OBL -0.520000 15.9990 0 29271 EU 8 PET O22 OSL -0.340000 15.9990 0 29272 EU 8 PET C4 CTL2 -0.050000 12.0110 0 29273 EU 8 PET H41 HAL2 0.090000 1.0080 0 29274 EU 8 PET H42 HAL2 0.090000 1.0080 0 29275 EU 9 PET C1 CD 0.750000 12.0110 0 29276 EU 9 PET O11 OB -0.550000 15.9990 0 29277 EU 9 PET O12 OH1 -0.610000 15.9990 0 29278 EU 9 PET CG CAP -0.030000 12.0110 0 29279 EU 9 PET H12 H 0.440000 1.0080 0 29280 EU 9 PET CD1 CAP -0.115000 12.0110 0 29281 EU 9 PET HD1 HP 0.115000 1.0080 0 29282 EU 9 PET CE1 CAP -0.115000 12.0110 0 29283 EU 9 PET HE1 HP 0.115000 1.0080 0 29284 EU 9 PET CD2 CAP -0.115000 12.0110 0 29285 EU 9 PET HD2 HP 0.115000 1.0080 0 29286 EU 9 PET CE2 CAP -0.115000 12.0110 0 29287 EU 9 PET HE2 HP 0.115000 1.0080 0 29288 EU 9 PET CZ CAP 0.100000 12.0110 0 29289 EU 9 PET C2 CL 0.630000 12.0110 0 29290 EU 9 PET O21 OBL -0.520000 15.9990 0 29291 EU 9 PET O22 OSL -0.340000 15.9990 0 29292 EU 9 PET C4 CTL2 -0.050000 12.0110 0 29293 EU 9 PET H41 HAL2 0.090000 1.0080 0 29294 EU 9 PET H42 HAL2 0.090000 1.0080 0 29295 EV 1 PET C2 CD 0.750000 12.0110 0 29296 EV 1 PET O21 OB -0.550000 15.9990 0 29297 EV 1 PET O22 OH1 -0.610000 15.9990 0 29298 EV 1 PET CZ CAP -0.030000 12.0110 0 29299 EV 1 PET H22 H 0.440000 1.0080 0 29300 EV 1 PET CD1 CAP -0.115000 12.0110 0 29301 EV 1 PET HD1 HP 0.115000 1.0080 0 29302 EV 1 PET CE1 CAP -0.115000 12.0110 0 29303 EV 1 PET HE1 HP 0.115000 1.0080 0 29304 EV 1 PET CD2 CAP -0.115000 12.0110 0 29305 EV 1 PET HD2 HP 0.115000 1.0080 0 29306 EV 1 PET CE2 CAP -0.115000 12.0110 0 29307 EV 1 PET HE2 HP 0.115000 1.0080 0 29308 EV 1 PET CG CAP 0.100000 12.0110 0 29309 EV 1 PET C1 CL 0.630000 12.0110 0 29310 EV 1 PET O11 OBL -0.520000 15.9990 0 29311 EV 1 PET O12 OSL -0.340000 15.9990 0 29312 EV 1 PET C3 CTL2 -0.050000 12.0110 0 29313 EV 1 PET H31 HAL2 0.090000 1.0080 0 29314 EV 1 PET H32 HAL2 0.090000 1.0080 0 29315 EV 2 PET CD1 CAP -0.115000 12.0110 0 29316 EV 2 PET HD1 HP 0.115000 1.0080 0 29317 EV 2 PET CE1 CAP -0.115000 12.0110 0 29318 EV 2 PET HE1 HP 0.115000 1.0080 0 29319 EV 2 PET CD2 CAP -0.115000 12.0110 0 29320 EV 2 PET HD2 HP 0.115000 1.0080 0 29321 EV 2 PET CE2 CAP -0.115000 12.0110 0 29322 EV 2 PET HE2 HP 0.115000 1.0080 0 29323 EV 2 PET CG CAP 0.100000 12.0110 0 29324 EV 2 PET C1 CL 0.630000 12.0110 0 29325 EV 2 PET O11 OBL -0.520000 15.9990 0 29326 EV 2 PET O12 OSL -0.340000 15.9990 0 29327 EV 2 PET C3 CTL2 -0.050000 12.0110 0 29328 EV 2 PET H31 HAL2 0.090000 1.0080 0 29329 EV 2 PET H32 HAL2 0.090000 1.0080 0 29330 EV 2 PET CZ CAP 0.100000 12.0110 0 29331 EV 2 PET C2 CL 0.630000 12.0110 0 29332 EV 2 PET O21 OBL -0.520000 15.9990 0 29333 EV 2 PET O22 OSL -0.340000 15.9990 0 29334 EV 2 PET C4 CTL2 -0.050000 12.0110 0 29335 EV 2 PET H41 HAL2 0.090000 1.0080 0 29336 EV 2 PET H42 HAL2 0.090000 1.0080 0 29337 EV 3 PET CD1 CAP -0.115000 12.0110 0 29338 EV 3 PET HD1 HP 0.115000 1.0080 0 29339 EV 3 PET CE1 CAP -0.115000 12.0110 0 29340 EV 3 PET HE1 HP 0.115000 1.0080 0 29341 EV 3 PET CD2 CAP -0.115000 12.0110 0 29342 EV 3 PET HD2 HP 0.115000 1.0080 0 29343 EV 3 PET CE2 CAP -0.115000 12.0110 0 29344 EV 3 PET HE2 HP 0.115000 1.0080 0 29345 EV 3 PET CG CAP 0.100000 12.0110 0 29346 EV 3 PET C1 CL 0.630000 12.0110 0 29347 EV 3 PET O11 OBL -0.520000 15.9990 0 29348 EV 3 PET O12 OSL -0.340000 15.9990 0 29349 EV 3 PET C3 CTL2 -0.050000 12.0110 0 29350 EV 3 PET H31 HAL2 0.090000 1.0080 0 29351 EV 3 PET H32 HAL2 0.090000 1.0080 0 29352 EV 3 PET CZ CAP 0.100000 12.0110 0 29353 EV 3 PET C2 CL 0.630000 12.0110 0 29354 EV 3 PET O21 OBL -0.520000 15.9990 0 29355 EV 3 PET O22 OSL -0.340000 15.9990 0 29356 EV 3 PET C4 CTL2 -0.050000 12.0110 0 29357 EV 3 PET H41 HAL2 0.090000 1.0080 0 29358 EV 3 PET H42 HAL2 0.090000 1.0080 0 29359 EV 4 PET CD1 CAP -0.115000 12.0110 0 29360 EV 4 PET HD1 HP 0.115000 1.0080 0 29361 EV 4 PET CE1 CAP -0.115000 12.0110 0 29362 EV 4 PET HE1 HP 0.115000 1.0080 0 29363 EV 4 PET CD2 CAP -0.115000 12.0110 0 29364 EV 4 PET HD2 HP 0.115000 1.0080 0 29365 EV 4 PET CE2 CAP -0.115000 12.0110 0 29366 EV 4 PET HE2 HP 0.115000 1.0080 0 29367 EV 4 PET CG CAP 0.100000 12.0110 0 29368 EV 4 PET C1 CL 0.630000 12.0110 0 29369 EV 4 PET O11 OBL -0.520000 15.9990 0 29370 EV 4 PET O12 OSL -0.340000 15.9990 0 29371 EV 4 PET C3 CTL2 -0.050000 12.0110 0 29372 EV 4 PET H31 HAL2 0.090000 1.0080 0 29373 EV 4 PET H32 HAL2 0.090000 1.0080 0 29374 EV 4 PET CZ CAP 0.100000 12.0110 0 29375 EV 4 PET C2 CL 0.630000 12.0110 0 29376 EV 4 PET O21 OBL -0.520000 15.9990 0 29377 EV 4 PET O22 OSL -0.340000 15.9990 0 29378 EV 4 PET C4 CTL2 -0.050000 12.0110 0 29379 EV 4 PET H41 HAL2 0.090000 1.0080 0 29380 EV 4 PET H42 HAL2 0.090000 1.0080 0 29381 EV 5 PET CD1 CAP -0.115000 12.0110 0 29382 EV 5 PET HD1 HP 0.115000 1.0080 0 29383 EV 5 PET CE1 CAP -0.115000 12.0110 0 29384 EV 5 PET HE1 HP 0.115000 1.0080 0 29385 EV 5 PET CD2 CAP -0.115000 12.0110 0 29386 EV 5 PET HD2 HP 0.115000 1.0080 0 29387 EV 5 PET CE2 CAP -0.115000 12.0110 0 29388 EV 5 PET HE2 HP 0.115000 1.0080 0 29389 EV 5 PET CG CAP 0.100000 12.0110 0 29390 EV 5 PET C1 CL 0.630000 12.0110 0 29391 EV 5 PET O11 OBL -0.520000 15.9990 0 29392 EV 5 PET O12 OSL -0.340000 15.9990 0 29393 EV 5 PET C3 CTL2 -0.050000 12.0110 0 29394 EV 5 PET H31 HAL2 0.090000 1.0080 0 29395 EV 5 PET H32 HAL2 0.090000 1.0080 0 29396 EV 5 PET CZ CAP 0.100000 12.0110 0 29397 EV 5 PET C2 CL 0.630000 12.0110 0 29398 EV 5 PET O21 OBL -0.520000 15.9990 0 29399 EV 5 PET O22 OSL -0.340000 15.9990 0 29400 EV 5 PET C4 CTL2 -0.050000 12.0110 0 29401 EV 5 PET H41 HAL2 0.090000 1.0080 0 29402 EV 5 PET H42 HAL2 0.090000 1.0080 0 29403 EV 6 PET CD1 CAP -0.115000 12.0110 0 29404 EV 6 PET HD1 HP 0.115000 1.0080 0 29405 EV 6 PET CE1 CAP -0.115000 12.0110 0 29406 EV 6 PET HE1 HP 0.115000 1.0080 0 29407 EV 6 PET CD2 CAP -0.115000 12.0110 0 29408 EV 6 PET HD2 HP 0.115000 1.0080 0 29409 EV 6 PET CE2 CAP -0.115000 12.0110 0 29410 EV 6 PET HE2 HP 0.115000 1.0080 0 29411 EV 6 PET CG CAP 0.100000 12.0110 0 29412 EV 6 PET C1 CL 0.630000 12.0110 0 29413 EV 6 PET O11 OBL -0.520000 15.9990 0 29414 EV 6 PET O12 OSL -0.340000 15.9990 0 29415 EV 6 PET C3 CTL2 -0.050000 12.0110 0 29416 EV 6 PET H31 HAL2 0.090000 1.0080 0 29417 EV 6 PET H32 HAL2 0.090000 1.0080 0 29418 EV 6 PET CZ CAP 0.100000 12.0110 0 29419 EV 6 PET C2 CL 0.630000 12.0110 0 29420 EV 6 PET O21 OBL -0.520000 15.9990 0 29421 EV 6 PET O22 OSL -0.340000 15.9990 0 29422 EV 6 PET C4 CTL2 -0.050000 12.0110 0 29423 EV 6 PET H41 HAL2 0.090000 1.0080 0 29424 EV 6 PET H42 HAL2 0.090000 1.0080 0 29425 EV 7 PET CD1 CAP -0.115000 12.0110 0 29426 EV 7 PET HD1 HP 0.115000 1.0080 0 29427 EV 7 PET CE1 CAP -0.115000 12.0110 0 29428 EV 7 PET HE1 HP 0.115000 1.0080 0 29429 EV 7 PET CD2 CAP -0.115000 12.0110 0 29430 EV 7 PET HD2 HP 0.115000 1.0080 0 29431 EV 7 PET CE2 CAP -0.115000 12.0110 0 29432 EV 7 PET HE2 HP 0.115000 1.0080 0 29433 EV 7 PET CG CAP 0.100000 12.0110 0 29434 EV 7 PET C1 CL 0.630000 12.0110 0 29435 EV 7 PET O11 OBL -0.520000 15.9990 0 29436 EV 7 PET O12 OSL -0.340000 15.9990 0 29437 EV 7 PET C3 CTL2 -0.050000 12.0110 0 29438 EV 7 PET H31 HAL2 0.090000 1.0080 0 29439 EV 7 PET H32 HAL2 0.090000 1.0080 0 29440 EV 7 PET CZ CAP 0.100000 12.0110 0 29441 EV 7 PET C2 CL 0.630000 12.0110 0 29442 EV 7 PET O21 OBL -0.520000 15.9990 0 29443 EV 7 PET O22 OSL -0.340000 15.9990 0 29444 EV 7 PET C4 CTL2 -0.050000 12.0110 0 29445 EV 7 PET H41 HAL2 0.090000 1.0080 0 29446 EV 7 PET H42 HAL2 0.090000 1.0080 0 29447 EV 8 PET CD1 CAP -0.115000 12.0110 0 29448 EV 8 PET HD1 HP 0.115000 1.0080 0 29449 EV 8 PET CE1 CAP -0.115000 12.0110 0 29450 EV 8 PET HE1 HP 0.115000 1.0080 0 29451 EV 8 PET CD2 CAP -0.115000 12.0110 0 29452 EV 8 PET HD2 HP 0.115000 1.0080 0 29453 EV 8 PET CE2 CAP -0.115000 12.0110 0 29454 EV 8 PET HE2 HP 0.115000 1.0080 0 29455 EV 8 PET CG CAP 0.100000 12.0110 0 29456 EV 8 PET C1 CL 0.630000 12.0110 0 29457 EV 8 PET O11 OBL -0.520000 15.9990 0 29458 EV 8 PET O12 OSL -0.340000 15.9990 0 29459 EV 8 PET C3 CTL2 -0.050000 12.0110 0 29460 EV 8 PET H31 HAL2 0.090000 1.0080 0 29461 EV 8 PET H32 HAL2 0.090000 1.0080 0 29462 EV 8 PET CZ CAP 0.100000 12.0110 0 29463 EV 8 PET C2 CL 0.630000 12.0110 0 29464 EV 8 PET O21 OBL -0.520000 15.9990 0 29465 EV 8 PET O22 OSL -0.340000 15.9990 0 29466 EV 8 PET C4 CTL2 -0.050000 12.0110 0 29467 EV 8 PET H41 HAL2 0.090000 1.0080 0 29468 EV 8 PET H42 HAL2 0.090000 1.0080 0 29469 EV 9 PET C1 CD 0.750000 12.0110 0 29470 EV 9 PET O11 OB -0.550000 15.9990 0 29471 EV 9 PET O12 OH1 -0.610000 15.9990 0 29472 EV 9 PET CG CAP -0.030000 12.0110 0 29473 EV 9 PET H12 H 0.440000 1.0080 0 29474 EV 9 PET CD1 CAP -0.115000 12.0110 0 29475 EV 9 PET HD1 HP 0.115000 1.0080 0 29476 EV 9 PET CE1 CAP -0.115000 12.0110 0 29477 EV 9 PET HE1 HP 0.115000 1.0080 0 29478 EV 9 PET CD2 CAP -0.115000 12.0110 0 29479 EV 9 PET HD2 HP 0.115000 1.0080 0 29480 EV 9 PET CE2 CAP -0.115000 12.0110 0 29481 EV 9 PET HE2 HP 0.115000 1.0080 0 29482 EV 9 PET CZ CAP 0.100000 12.0110 0 29483 EV 9 PET C2 CL 0.630000 12.0110 0 29484 EV 9 PET O21 OBL -0.520000 15.9990 0 29485 EV 9 PET O22 OSL -0.340000 15.9990 0 29486 EV 9 PET C4 CTL2 -0.050000 12.0110 0 29487 EV 9 PET H41 HAL2 0.090000 1.0080 0 29488 EV 9 PET H42 HAL2 0.090000 1.0080 0 29489 EW 1 PET C2 CD 0.750000 12.0110 0 29490 EW 1 PET O21 OB -0.550000 15.9990 0 29491 EW 1 PET O22 OH1 -0.610000 15.9990 0 29492 EW 1 PET CZ CAP -0.030000 12.0110 0 29493 EW 1 PET H22 H 0.440000 1.0080 0 29494 EW 1 PET CD1 CAP -0.115000 12.0110 0 29495 EW 1 PET HD1 HP 0.115000 1.0080 0 29496 EW 1 PET CE1 CAP -0.115000 12.0110 0 29497 EW 1 PET HE1 HP 0.115000 1.0080 0 29498 EW 1 PET CD2 CAP -0.115000 12.0110 0 29499 EW 1 PET HD2 HP 0.115000 1.0080 0 29500 EW 1 PET CE2 CAP -0.115000 12.0110 0 29501 EW 1 PET HE2 HP 0.115000 1.0080 0 29502 EW 1 PET CG CAP 0.100000 12.0110 0 29503 EW 1 PET C1 CL 0.630000 12.0110 0 29504 EW 1 PET O11 OBL -0.520000 15.9990 0 29505 EW 1 PET O12 OSL -0.340000 15.9990 0 29506 EW 1 PET C3 CTL2 -0.050000 12.0110 0 29507 EW 1 PET H31 HAL2 0.090000 1.0080 0 29508 EW 1 PET H32 HAL2 0.090000 1.0080 0 29509 EW 2 PET CD1 CAP -0.115000 12.0110 0 29510 EW 2 PET HD1 HP 0.115000 1.0080 0 29511 EW 2 PET CE1 CAP -0.115000 12.0110 0 29512 EW 2 PET HE1 HP 0.115000 1.0080 0 29513 EW 2 PET CD2 CAP -0.115000 12.0110 0 29514 EW 2 PET HD2 HP 0.115000 1.0080 0 29515 EW 2 PET CE2 CAP -0.115000 12.0110 0 29516 EW 2 PET HE2 HP 0.115000 1.0080 0 29517 EW 2 PET CG CAP 0.100000 12.0110 0 29518 EW 2 PET C1 CL 0.630000 12.0110 0 29519 EW 2 PET O11 OBL -0.520000 15.9990 0 29520 EW 2 PET O12 OSL -0.340000 15.9990 0 29521 EW 2 PET C3 CTL2 -0.050000 12.0110 0 29522 EW 2 PET H31 HAL2 0.090000 1.0080 0 29523 EW 2 PET H32 HAL2 0.090000 1.0080 0 29524 EW 2 PET CZ CAP 0.100000 12.0110 0 29525 EW 2 PET C2 CL 0.630000 12.0110 0 29526 EW 2 PET O21 OBL -0.520000 15.9990 0 29527 EW 2 PET O22 OSL -0.340000 15.9990 0 29528 EW 2 PET C4 CTL2 -0.050000 12.0110 0 29529 EW 2 PET H41 HAL2 0.090000 1.0080 0 29530 EW 2 PET H42 HAL2 0.090000 1.0080 0 29531 EW 3 PET CD1 CAP -0.115000 12.0110 0 29532 EW 3 PET HD1 HP 0.115000 1.0080 0 29533 EW 3 PET CE1 CAP -0.115000 12.0110 0 29534 EW 3 PET HE1 HP 0.115000 1.0080 0 29535 EW 3 PET CD2 CAP -0.115000 12.0110 0 29536 EW 3 PET HD2 HP 0.115000 1.0080 0 29537 EW 3 PET CE2 CAP -0.115000 12.0110 0 29538 EW 3 PET HE2 HP 0.115000 1.0080 0 29539 EW 3 PET CG CAP 0.100000 12.0110 0 29540 EW 3 PET C1 CL 0.630000 12.0110 0 29541 EW 3 PET O11 OBL -0.520000 15.9990 0 29542 EW 3 PET O12 OSL -0.340000 15.9990 0 29543 EW 3 PET C3 CTL2 -0.050000 12.0110 0 29544 EW 3 PET H31 HAL2 0.090000 1.0080 0 29545 EW 3 PET H32 HAL2 0.090000 1.0080 0 29546 EW 3 PET CZ CAP 0.100000 12.0110 0 29547 EW 3 PET C2 CL 0.630000 12.0110 0 29548 EW 3 PET O21 OBL -0.520000 15.9990 0 29549 EW 3 PET O22 OSL -0.340000 15.9990 0 29550 EW 3 PET C4 CTL2 -0.050000 12.0110 0 29551 EW 3 PET H41 HAL2 0.090000 1.0080 0 29552 EW 3 PET H42 HAL2 0.090000 1.0080 0 29553 EW 4 PET CD1 CAP -0.115000 12.0110 0 29554 EW 4 PET HD1 HP 0.115000 1.0080 0 29555 EW 4 PET CE1 CAP -0.115000 12.0110 0 29556 EW 4 PET HE1 HP 0.115000 1.0080 0 29557 EW 4 PET CD2 CAP -0.115000 12.0110 0 29558 EW 4 PET HD2 HP 0.115000 1.0080 0 29559 EW 4 PET CE2 CAP -0.115000 12.0110 0 29560 EW 4 PET HE2 HP 0.115000 1.0080 0 29561 EW 4 PET CG CAP 0.100000 12.0110 0 29562 EW 4 PET C1 CL 0.630000 12.0110 0 29563 EW 4 PET O11 OBL -0.520000 15.9990 0 29564 EW 4 PET O12 OSL -0.340000 15.9990 0 29565 EW 4 PET C3 CTL2 -0.050000 12.0110 0 29566 EW 4 PET H31 HAL2 0.090000 1.0080 0 29567 EW 4 PET H32 HAL2 0.090000 1.0080 0 29568 EW 4 PET CZ CAP 0.100000 12.0110 0 29569 EW 4 PET C2 CL 0.630000 12.0110 0 29570 EW 4 PET O21 OBL -0.520000 15.9990 0 29571 EW 4 PET O22 OSL -0.340000 15.9990 0 29572 EW 4 PET C4 CTL2 -0.050000 12.0110 0 29573 EW 4 PET H41 HAL2 0.090000 1.0080 0 29574 EW 4 PET H42 HAL2 0.090000 1.0080 0 29575 EW 5 PET CD1 CAP -0.115000 12.0110 0 29576 EW 5 PET HD1 HP 0.115000 1.0080 0 29577 EW 5 PET CE1 CAP -0.115000 12.0110 0 29578 EW 5 PET HE1 HP 0.115000 1.0080 0 29579 EW 5 PET CD2 CAP -0.115000 12.0110 0 29580 EW 5 PET HD2 HP 0.115000 1.0080 0 29581 EW 5 PET CE2 CAP -0.115000 12.0110 0 29582 EW 5 PET HE2 HP 0.115000 1.0080 0 29583 EW 5 PET CG CAP 0.100000 12.0110 0 29584 EW 5 PET C1 CL 0.630000 12.0110 0 29585 EW 5 PET O11 OBL -0.520000 15.9990 0 29586 EW 5 PET O12 OSL -0.340000 15.9990 0 29587 EW 5 PET C3 CTL2 -0.050000 12.0110 0 29588 EW 5 PET H31 HAL2 0.090000 1.0080 0 29589 EW 5 PET H32 HAL2 0.090000 1.0080 0 29590 EW 5 PET CZ CAP 0.100000 12.0110 0 29591 EW 5 PET C2 CL 0.630000 12.0110 0 29592 EW 5 PET O21 OBL -0.520000 15.9990 0 29593 EW 5 PET O22 OSL -0.340000 15.9990 0 29594 EW 5 PET C4 CTL2 -0.050000 12.0110 0 29595 EW 5 PET H41 HAL2 0.090000 1.0080 0 29596 EW 5 PET H42 HAL2 0.090000 1.0080 0 29597 EW 6 PET CD1 CAP -0.115000 12.0110 0 29598 EW 6 PET HD1 HP 0.115000 1.0080 0 29599 EW 6 PET CE1 CAP -0.115000 12.0110 0 29600 EW 6 PET HE1 HP 0.115000 1.0080 0 29601 EW 6 PET CD2 CAP -0.115000 12.0110 0 29602 EW 6 PET HD2 HP 0.115000 1.0080 0 29603 EW 6 PET CE2 CAP -0.115000 12.0110 0 29604 EW 6 PET HE2 HP 0.115000 1.0080 0 29605 EW 6 PET CG CAP 0.100000 12.0110 0 29606 EW 6 PET C1 CL 0.630000 12.0110 0 29607 EW 6 PET O11 OBL -0.520000 15.9990 0 29608 EW 6 PET O12 OSL -0.340000 15.9990 0 29609 EW 6 PET C3 CTL2 -0.050000 12.0110 0 29610 EW 6 PET H31 HAL2 0.090000 1.0080 0 29611 EW 6 PET H32 HAL2 0.090000 1.0080 0 29612 EW 6 PET CZ CAP 0.100000 12.0110 0 29613 EW 6 PET C2 CL 0.630000 12.0110 0 29614 EW 6 PET O21 OBL -0.520000 15.9990 0 29615 EW 6 PET O22 OSL -0.340000 15.9990 0 29616 EW 6 PET C4 CTL2 -0.050000 12.0110 0 29617 EW 6 PET H41 HAL2 0.090000 1.0080 0 29618 EW 6 PET H42 HAL2 0.090000 1.0080 0 29619 EW 7 PET CD1 CAP -0.115000 12.0110 0 29620 EW 7 PET HD1 HP 0.115000 1.0080 0 29621 EW 7 PET CE1 CAP -0.115000 12.0110 0 29622 EW 7 PET HE1 HP 0.115000 1.0080 0 29623 EW 7 PET CD2 CAP -0.115000 12.0110 0 29624 EW 7 PET HD2 HP 0.115000 1.0080 0 29625 EW 7 PET CE2 CAP -0.115000 12.0110 0 29626 EW 7 PET HE2 HP 0.115000 1.0080 0 29627 EW 7 PET CG CAP 0.100000 12.0110 0 29628 EW 7 PET C1 CL 0.630000 12.0110 0 29629 EW 7 PET O11 OBL -0.520000 15.9990 0 29630 EW 7 PET O12 OSL -0.340000 15.9990 0 29631 EW 7 PET C3 CTL2 -0.050000 12.0110 0 29632 EW 7 PET H31 HAL2 0.090000 1.0080 0 29633 EW 7 PET H32 HAL2 0.090000 1.0080 0 29634 EW 7 PET CZ CAP 0.100000 12.0110 0 29635 EW 7 PET C2 CL 0.630000 12.0110 0 29636 EW 7 PET O21 OBL -0.520000 15.9990 0 29637 EW 7 PET O22 OSL -0.340000 15.9990 0 29638 EW 7 PET C4 CTL2 -0.050000 12.0110 0 29639 EW 7 PET H41 HAL2 0.090000 1.0080 0 29640 EW 7 PET H42 HAL2 0.090000 1.0080 0 29641 EW 8 PET CD1 CAP -0.115000 12.0110 0 29642 EW 8 PET HD1 HP 0.115000 1.0080 0 29643 EW 8 PET CE1 CAP -0.115000 12.0110 0 29644 EW 8 PET HE1 HP 0.115000 1.0080 0 29645 EW 8 PET CD2 CAP -0.115000 12.0110 0 29646 EW 8 PET HD2 HP 0.115000 1.0080 0 29647 EW 8 PET CE2 CAP -0.115000 12.0110 0 29648 EW 8 PET HE2 HP 0.115000 1.0080 0 29649 EW 8 PET CG CAP 0.100000 12.0110 0 29650 EW 8 PET C1 CL 0.630000 12.0110 0 29651 EW 8 PET O11 OBL -0.520000 15.9990 0 29652 EW 8 PET O12 OSL -0.340000 15.9990 0 29653 EW 8 PET C3 CTL2 -0.050000 12.0110 0 29654 EW 8 PET H31 HAL2 0.090000 1.0080 0 29655 EW 8 PET H32 HAL2 0.090000 1.0080 0 29656 EW 8 PET CZ CAP 0.100000 12.0110 0 29657 EW 8 PET C2 CL 0.630000 12.0110 0 29658 EW 8 PET O21 OBL -0.520000 15.9990 0 29659 EW 8 PET O22 OSL -0.340000 15.9990 0 29660 EW 8 PET C4 CTL2 -0.050000 12.0110 0 29661 EW 8 PET H41 HAL2 0.090000 1.0080 0 29662 EW 8 PET H42 HAL2 0.090000 1.0080 0 29663 EW 9 PET C1 CD 0.750000 12.0110 0 29664 EW 9 PET O11 OB -0.550000 15.9990 0 29665 EW 9 PET O12 OH1 -0.610000 15.9990 0 29666 EW 9 PET CG CAP -0.030000 12.0110 0 29667 EW 9 PET H12 H 0.440000 1.0080 0 29668 EW 9 PET CD1 CAP -0.115000 12.0110 0 29669 EW 9 PET HD1 HP 0.115000 1.0080 0 29670 EW 9 PET CE1 CAP -0.115000 12.0110 0 29671 EW 9 PET HE1 HP 0.115000 1.0080 0 29672 EW 9 PET CD2 CAP -0.115000 12.0110 0 29673 EW 9 PET HD2 HP 0.115000 1.0080 0 29674 EW 9 PET CE2 CAP -0.115000 12.0110 0 29675 EW 9 PET HE2 HP 0.115000 1.0080 0 29676 EW 9 PET CZ CAP 0.100000 12.0110 0 29677 EW 9 PET C2 CL 0.630000 12.0110 0 29678 EW 9 PET O21 OBL -0.520000 15.9990 0 29679 EW 9 PET O22 OSL -0.340000 15.9990 0 29680 EW 9 PET C4 CTL2 -0.050000 12.0110 0 29681 EW 9 PET H41 HAL2 0.090000 1.0080 0 29682 EW 9 PET H42 HAL2 0.090000 1.0080 0 29683 EX 1 PET C2 CD 0.750000 12.0110 0 29684 EX 1 PET O21 OB -0.550000 15.9990 0 29685 EX 1 PET O22 OH1 -0.610000 15.9990 0 29686 EX 1 PET CZ CAP -0.030000 12.0110 0 29687 EX 1 PET H22 H 0.440000 1.0080 0 29688 EX 1 PET CD1 CAP -0.115000 12.0110 0 29689 EX 1 PET HD1 HP 0.115000 1.0080 0 29690 EX 1 PET CE1 CAP -0.115000 12.0110 0 29691 EX 1 PET HE1 HP 0.115000 1.0080 0 29692 EX 1 PET CD2 CAP -0.115000 12.0110 0 29693 EX 1 PET HD2 HP 0.115000 1.0080 0 29694 EX 1 PET CE2 CAP -0.115000 12.0110 0 29695 EX 1 PET HE2 HP 0.115000 1.0080 0 29696 EX 1 PET CG CAP 0.100000 12.0110 0 29697 EX 1 PET C1 CL 0.630000 12.0110 0 29698 EX 1 PET O11 OBL -0.520000 15.9990 0 29699 EX 1 PET O12 OSL -0.340000 15.9990 0 29700 EX 1 PET C3 CTL2 -0.050000 12.0110 0 29701 EX 1 PET H31 HAL2 0.090000 1.0080 0 29702 EX 1 PET H32 HAL2 0.090000 1.0080 0 29703 EX 2 PET CD1 CAP -0.115000 12.0110 0 29704 EX 2 PET HD1 HP 0.115000 1.0080 0 29705 EX 2 PET CE1 CAP -0.115000 12.0110 0 29706 EX 2 PET HE1 HP 0.115000 1.0080 0 29707 EX 2 PET CD2 CAP -0.115000 12.0110 0 29708 EX 2 PET HD2 HP 0.115000 1.0080 0 29709 EX 2 PET CE2 CAP -0.115000 12.0110 0 29710 EX 2 PET HE2 HP 0.115000 1.0080 0 29711 EX 2 PET CG CAP 0.100000 12.0110 0 29712 EX 2 PET C1 CL 0.630000 12.0110 0 29713 EX 2 PET O11 OBL -0.520000 15.9990 0 29714 EX 2 PET O12 OSL -0.340000 15.9990 0 29715 EX 2 PET C3 CTL2 -0.050000 12.0110 0 29716 EX 2 PET H31 HAL2 0.090000 1.0080 0 29717 EX 2 PET H32 HAL2 0.090000 1.0080 0 29718 EX 2 PET CZ CAP 0.100000 12.0110 0 29719 EX 2 PET C2 CL 0.630000 12.0110 0 29720 EX 2 PET O21 OBL -0.520000 15.9990 0 29721 EX 2 PET O22 OSL -0.340000 15.9990 0 29722 EX 2 PET C4 CTL2 -0.050000 12.0110 0 29723 EX 2 PET H41 HAL2 0.090000 1.0080 0 29724 EX 2 PET H42 HAL2 0.090000 1.0080 0 29725 EX 3 PET CD1 CAP -0.115000 12.0110 0 29726 EX 3 PET HD1 HP 0.115000 1.0080 0 29727 EX 3 PET CE1 CAP -0.115000 12.0110 0 29728 EX 3 PET HE1 HP 0.115000 1.0080 0 29729 EX 3 PET CD2 CAP -0.115000 12.0110 0 29730 EX 3 PET HD2 HP 0.115000 1.0080 0 29731 EX 3 PET CE2 CAP -0.115000 12.0110 0 29732 EX 3 PET HE2 HP 0.115000 1.0080 0 29733 EX 3 PET CG CAP 0.100000 12.0110 0 29734 EX 3 PET C1 CL 0.630000 12.0110 0 29735 EX 3 PET O11 OBL -0.520000 15.9990 0 29736 EX 3 PET O12 OSL -0.340000 15.9990 0 29737 EX 3 PET C3 CTL2 -0.050000 12.0110 0 29738 EX 3 PET H31 HAL2 0.090000 1.0080 0 29739 EX 3 PET H32 HAL2 0.090000 1.0080 0 29740 EX 3 PET CZ CAP 0.100000 12.0110 0 29741 EX 3 PET C2 CL 0.630000 12.0110 0 29742 EX 3 PET O21 OBL -0.520000 15.9990 0 29743 EX 3 PET O22 OSL -0.340000 15.9990 0 29744 EX 3 PET C4 CTL2 -0.050000 12.0110 0 29745 EX 3 PET H41 HAL2 0.090000 1.0080 0 29746 EX 3 PET H42 HAL2 0.090000 1.0080 0 29747 EX 4 PET CD1 CAP -0.115000 12.0110 0 29748 EX 4 PET HD1 HP 0.115000 1.0080 0 29749 EX 4 PET CE1 CAP -0.115000 12.0110 0 29750 EX 4 PET HE1 HP 0.115000 1.0080 0 29751 EX 4 PET CD2 CAP -0.115000 12.0110 0 29752 EX 4 PET HD2 HP 0.115000 1.0080 0 29753 EX 4 PET CE2 CAP -0.115000 12.0110 0 29754 EX 4 PET HE2 HP 0.115000 1.0080 0 29755 EX 4 PET CG CAP 0.100000 12.0110 0 29756 EX 4 PET C1 CL 0.630000 12.0110 0 29757 EX 4 PET O11 OBL -0.520000 15.9990 0 29758 EX 4 PET O12 OSL -0.340000 15.9990 0 29759 EX 4 PET C3 CTL2 -0.050000 12.0110 0 29760 EX 4 PET H31 HAL2 0.090000 1.0080 0 29761 EX 4 PET H32 HAL2 0.090000 1.0080 0 29762 EX 4 PET CZ CAP 0.100000 12.0110 0 29763 EX 4 PET C2 CL 0.630000 12.0110 0 29764 EX 4 PET O21 OBL -0.520000 15.9990 0 29765 EX 4 PET O22 OSL -0.340000 15.9990 0 29766 EX 4 PET C4 CTL2 -0.050000 12.0110 0 29767 EX 4 PET H41 HAL2 0.090000 1.0080 0 29768 EX 4 PET H42 HAL2 0.090000 1.0080 0 29769 EX 5 PET CD1 CAP -0.115000 12.0110 0 29770 EX 5 PET HD1 HP 0.115000 1.0080 0 29771 EX 5 PET CE1 CAP -0.115000 12.0110 0 29772 EX 5 PET HE1 HP 0.115000 1.0080 0 29773 EX 5 PET CD2 CAP -0.115000 12.0110 0 29774 EX 5 PET HD2 HP 0.115000 1.0080 0 29775 EX 5 PET CE2 CAP -0.115000 12.0110 0 29776 EX 5 PET HE2 HP 0.115000 1.0080 0 29777 EX 5 PET CG CAP 0.100000 12.0110 0 29778 EX 5 PET C1 CL 0.630000 12.0110 0 29779 EX 5 PET O11 OBL -0.520000 15.9990 0 29780 EX 5 PET O12 OSL -0.340000 15.9990 0 29781 EX 5 PET C3 CTL2 -0.050000 12.0110 0 29782 EX 5 PET H31 HAL2 0.090000 1.0080 0 29783 EX 5 PET H32 HAL2 0.090000 1.0080 0 29784 EX 5 PET CZ CAP 0.100000 12.0110 0 29785 EX 5 PET C2 CL 0.630000 12.0110 0 29786 EX 5 PET O21 OBL -0.520000 15.9990 0 29787 EX 5 PET O22 OSL -0.340000 15.9990 0 29788 EX 5 PET C4 CTL2 -0.050000 12.0110 0 29789 EX 5 PET H41 HAL2 0.090000 1.0080 0 29790 EX 5 PET H42 HAL2 0.090000 1.0080 0 29791 EX 6 PET CD1 CAP -0.115000 12.0110 0 29792 EX 6 PET HD1 HP 0.115000 1.0080 0 29793 EX 6 PET CE1 CAP -0.115000 12.0110 0 29794 EX 6 PET HE1 HP 0.115000 1.0080 0 29795 EX 6 PET CD2 CAP -0.115000 12.0110 0 29796 EX 6 PET HD2 HP 0.115000 1.0080 0 29797 EX 6 PET CE2 CAP -0.115000 12.0110 0 29798 EX 6 PET HE2 HP 0.115000 1.0080 0 29799 EX 6 PET CG CAP 0.100000 12.0110 0 29800 EX 6 PET C1 CL 0.630000 12.0110 0 29801 EX 6 PET O11 OBL -0.520000 15.9990 0 29802 EX 6 PET O12 OSL -0.340000 15.9990 0 29803 EX 6 PET C3 CTL2 -0.050000 12.0110 0 29804 EX 6 PET H31 HAL2 0.090000 1.0080 0 29805 EX 6 PET H32 HAL2 0.090000 1.0080 0 29806 EX 6 PET CZ CAP 0.100000 12.0110 0 29807 EX 6 PET C2 CL 0.630000 12.0110 0 29808 EX 6 PET O21 OBL -0.520000 15.9990 0 29809 EX 6 PET O22 OSL -0.340000 15.9990 0 29810 EX 6 PET C4 CTL2 -0.050000 12.0110 0 29811 EX 6 PET H41 HAL2 0.090000 1.0080 0 29812 EX 6 PET H42 HAL2 0.090000 1.0080 0 29813 EX 7 PET CD1 CAP -0.115000 12.0110 0 29814 EX 7 PET HD1 HP 0.115000 1.0080 0 29815 EX 7 PET CE1 CAP -0.115000 12.0110 0 29816 EX 7 PET HE1 HP 0.115000 1.0080 0 29817 EX 7 PET CD2 CAP -0.115000 12.0110 0 29818 EX 7 PET HD2 HP 0.115000 1.0080 0 29819 EX 7 PET CE2 CAP -0.115000 12.0110 0 29820 EX 7 PET HE2 HP 0.115000 1.0080 0 29821 EX 7 PET CG CAP 0.100000 12.0110 0 29822 EX 7 PET C1 CL 0.630000 12.0110 0 29823 EX 7 PET O11 OBL -0.520000 15.9990 0 29824 EX 7 PET O12 OSL -0.340000 15.9990 0 29825 EX 7 PET C3 CTL2 -0.050000 12.0110 0 29826 EX 7 PET H31 HAL2 0.090000 1.0080 0 29827 EX 7 PET H32 HAL2 0.090000 1.0080 0 29828 EX 7 PET CZ CAP 0.100000 12.0110 0 29829 EX 7 PET C2 CL 0.630000 12.0110 0 29830 EX 7 PET O21 OBL -0.520000 15.9990 0 29831 EX 7 PET O22 OSL -0.340000 15.9990 0 29832 EX 7 PET C4 CTL2 -0.050000 12.0110 0 29833 EX 7 PET H41 HAL2 0.090000 1.0080 0 29834 EX 7 PET H42 HAL2 0.090000 1.0080 0 29835 EX 8 PET CD1 CAP -0.115000 12.0110 0 29836 EX 8 PET HD1 HP 0.115000 1.0080 0 29837 EX 8 PET CE1 CAP -0.115000 12.0110 0 29838 EX 8 PET HE1 HP 0.115000 1.0080 0 29839 EX 8 PET CD2 CAP -0.115000 12.0110 0 29840 EX 8 PET HD2 HP 0.115000 1.0080 0 29841 EX 8 PET CE2 CAP -0.115000 12.0110 0 29842 EX 8 PET HE2 HP 0.115000 1.0080 0 29843 EX 8 PET CG CAP 0.100000 12.0110 0 29844 EX 8 PET C1 CL 0.630000 12.0110 0 29845 EX 8 PET O11 OBL -0.520000 15.9990 0 29846 EX 8 PET O12 OSL -0.340000 15.9990 0 29847 EX 8 PET C3 CTL2 -0.050000 12.0110 0 29848 EX 8 PET H31 HAL2 0.090000 1.0080 0 29849 EX 8 PET H32 HAL2 0.090000 1.0080 0 29850 EX 8 PET CZ CAP 0.100000 12.0110 0 29851 EX 8 PET C2 CL 0.630000 12.0110 0 29852 EX 8 PET O21 OBL -0.520000 15.9990 0 29853 EX 8 PET O22 OSL -0.340000 15.9990 0 29854 EX 8 PET C4 CTL2 -0.050000 12.0110 0 29855 EX 8 PET H41 HAL2 0.090000 1.0080 0 29856 EX 8 PET H42 HAL2 0.090000 1.0080 0 29857 EX 9 PET C1 CD 0.750000 12.0110 0 29858 EX 9 PET O11 OB -0.550000 15.9990 0 29859 EX 9 PET O12 OH1 -0.610000 15.9990 0 29860 EX 9 PET CG CAP -0.030000 12.0110 0 29861 EX 9 PET H12 H 0.440000 1.0080 0 29862 EX 9 PET CD1 CAP -0.115000 12.0110 0 29863 EX 9 PET HD1 HP 0.115000 1.0080 0 29864 EX 9 PET CE1 CAP -0.115000 12.0110 0 29865 EX 9 PET HE1 HP 0.115000 1.0080 0 29866 EX 9 PET CD2 CAP -0.115000 12.0110 0 29867 EX 9 PET HD2 HP 0.115000 1.0080 0 29868 EX 9 PET CE2 CAP -0.115000 12.0110 0 29869 EX 9 PET HE2 HP 0.115000 1.0080 0 29870 EX 9 PET CZ CAP 0.100000 12.0110 0 29871 EX 9 PET C2 CL 0.630000 12.0110 0 29872 EX 9 PET O21 OBL -0.520000 15.9990 0 29873 EX 9 PET O22 OSL -0.340000 15.9990 0 29874 EX 9 PET C4 CTL2 -0.050000 12.0110 0 29875 EX 9 PET H41 HAL2 0.090000 1.0080 0 29876 EX 9 PET H42 HAL2 0.090000 1.0080 0 29877 EY 1 PET C2 CD 0.750000 12.0110 0 29878 EY 1 PET O21 OB -0.550000 15.9990 0 29879 EY 1 PET O22 OH1 -0.610000 15.9990 0 29880 EY 1 PET CZ CAP -0.030000 12.0110 0 29881 EY 1 PET H22 H 0.440000 1.0080 0 29882 EY 1 PET CD1 CAP -0.115000 12.0110 0 29883 EY 1 PET HD1 HP 0.115000 1.0080 0 29884 EY 1 PET CE1 CAP -0.115000 12.0110 0 29885 EY 1 PET HE1 HP 0.115000 1.0080 0 29886 EY 1 PET CD2 CAP -0.115000 12.0110 0 29887 EY 1 PET HD2 HP 0.115000 1.0080 0 29888 EY 1 PET CE2 CAP -0.115000 12.0110 0 29889 EY 1 PET HE2 HP 0.115000 1.0080 0 29890 EY 1 PET CG CAP 0.100000 12.0110 0 29891 EY 1 PET C1 CL 0.630000 12.0110 0 29892 EY 1 PET O11 OBL -0.520000 15.9990 0 29893 EY 1 PET O12 OSL -0.340000 15.9990 0 29894 EY 1 PET C3 CTL2 -0.050000 12.0110 0 29895 EY 1 PET H31 HAL2 0.090000 1.0080 0 29896 EY 1 PET H32 HAL2 0.090000 1.0080 0 29897 EY 2 PET CD1 CAP -0.115000 12.0110 0 29898 EY 2 PET HD1 HP 0.115000 1.0080 0 29899 EY 2 PET CE1 CAP -0.115000 12.0110 0 29900 EY 2 PET HE1 HP 0.115000 1.0080 0 29901 EY 2 PET CD2 CAP -0.115000 12.0110 0 29902 EY 2 PET HD2 HP 0.115000 1.0080 0 29903 EY 2 PET CE2 CAP -0.115000 12.0110 0 29904 EY 2 PET HE2 HP 0.115000 1.0080 0 29905 EY 2 PET CG CAP 0.100000 12.0110 0 29906 EY 2 PET C1 CL 0.630000 12.0110 0 29907 EY 2 PET O11 OBL -0.520000 15.9990 0 29908 EY 2 PET O12 OSL -0.340000 15.9990 0 29909 EY 2 PET C3 CTL2 -0.050000 12.0110 0 29910 EY 2 PET H31 HAL2 0.090000 1.0080 0 29911 EY 2 PET H32 HAL2 0.090000 1.0080 0 29912 EY 2 PET CZ CAP 0.100000 12.0110 0 29913 EY 2 PET C2 CL 0.630000 12.0110 0 29914 EY 2 PET O21 OBL -0.520000 15.9990 0 29915 EY 2 PET O22 OSL -0.340000 15.9990 0 29916 EY 2 PET C4 CTL2 -0.050000 12.0110 0 29917 EY 2 PET H41 HAL2 0.090000 1.0080 0 29918 EY 2 PET H42 HAL2 0.090000 1.0080 0 29919 EY 3 PET CD1 CAP -0.115000 12.0110 0 29920 EY 3 PET HD1 HP 0.115000 1.0080 0 29921 EY 3 PET CE1 CAP -0.115000 12.0110 0 29922 EY 3 PET HE1 HP 0.115000 1.0080 0 29923 EY 3 PET CD2 CAP -0.115000 12.0110 0 29924 EY 3 PET HD2 HP 0.115000 1.0080 0 29925 EY 3 PET CE2 CAP -0.115000 12.0110 0 29926 EY 3 PET HE2 HP 0.115000 1.0080 0 29927 EY 3 PET CG CAP 0.100000 12.0110 0 29928 EY 3 PET C1 CL 0.630000 12.0110 0 29929 EY 3 PET O11 OBL -0.520000 15.9990 0 29930 EY 3 PET O12 OSL -0.340000 15.9990 0 29931 EY 3 PET C3 CTL2 -0.050000 12.0110 0 29932 EY 3 PET H31 HAL2 0.090000 1.0080 0 29933 EY 3 PET H32 HAL2 0.090000 1.0080 0 29934 EY 3 PET CZ CAP 0.100000 12.0110 0 29935 EY 3 PET C2 CL 0.630000 12.0110 0 29936 EY 3 PET O21 OBL -0.520000 15.9990 0 29937 EY 3 PET O22 OSL -0.340000 15.9990 0 29938 EY 3 PET C4 CTL2 -0.050000 12.0110 0 29939 EY 3 PET H41 HAL2 0.090000 1.0080 0 29940 EY 3 PET H42 HAL2 0.090000 1.0080 0 29941 EY 4 PET CD1 CAP -0.115000 12.0110 0 29942 EY 4 PET HD1 HP 0.115000 1.0080 0 29943 EY 4 PET CE1 CAP -0.115000 12.0110 0 29944 EY 4 PET HE1 HP 0.115000 1.0080 0 29945 EY 4 PET CD2 CAP -0.115000 12.0110 0 29946 EY 4 PET HD2 HP 0.115000 1.0080 0 29947 EY 4 PET CE2 CAP -0.115000 12.0110 0 29948 EY 4 PET HE2 HP 0.115000 1.0080 0 29949 EY 4 PET CG CAP 0.100000 12.0110 0 29950 EY 4 PET C1 CL 0.630000 12.0110 0 29951 EY 4 PET O11 OBL -0.520000 15.9990 0 29952 EY 4 PET O12 OSL -0.340000 15.9990 0 29953 EY 4 PET C3 CTL2 -0.050000 12.0110 0 29954 EY 4 PET H31 HAL2 0.090000 1.0080 0 29955 EY 4 PET H32 HAL2 0.090000 1.0080 0 29956 EY 4 PET CZ CAP 0.100000 12.0110 0 29957 EY 4 PET C2 CL 0.630000 12.0110 0 29958 EY 4 PET O21 OBL -0.520000 15.9990 0 29959 EY 4 PET O22 OSL -0.340000 15.9990 0 29960 EY 4 PET C4 CTL2 -0.050000 12.0110 0 29961 EY 4 PET H41 HAL2 0.090000 1.0080 0 29962 EY 4 PET H42 HAL2 0.090000 1.0080 0 29963 EY 5 PET CD1 CAP -0.115000 12.0110 0 29964 EY 5 PET HD1 HP 0.115000 1.0080 0 29965 EY 5 PET CE1 CAP -0.115000 12.0110 0 29966 EY 5 PET HE1 HP 0.115000 1.0080 0 29967 EY 5 PET CD2 CAP -0.115000 12.0110 0 29968 EY 5 PET HD2 HP 0.115000 1.0080 0 29969 EY 5 PET CE2 CAP -0.115000 12.0110 0 29970 EY 5 PET HE2 HP 0.115000 1.0080 0 29971 EY 5 PET CG CAP 0.100000 12.0110 0 29972 EY 5 PET C1 CL 0.630000 12.0110 0 29973 EY 5 PET O11 OBL -0.520000 15.9990 0 29974 EY 5 PET O12 OSL -0.340000 15.9990 0 29975 EY 5 PET C3 CTL2 -0.050000 12.0110 0 29976 EY 5 PET H31 HAL2 0.090000 1.0080 0 29977 EY 5 PET H32 HAL2 0.090000 1.0080 0 29978 EY 5 PET CZ CAP 0.100000 12.0110 0 29979 EY 5 PET C2 CL 0.630000 12.0110 0 29980 EY 5 PET O21 OBL -0.520000 15.9990 0 29981 EY 5 PET O22 OSL -0.340000 15.9990 0 29982 EY 5 PET C4 CTL2 -0.050000 12.0110 0 29983 EY 5 PET H41 HAL2 0.090000 1.0080 0 29984 EY 5 PET H42 HAL2 0.090000 1.0080 0 29985 EY 6 PET CD1 CAP -0.115000 12.0110 0 29986 EY 6 PET HD1 HP 0.115000 1.0080 0 29987 EY 6 PET CE1 CAP -0.115000 12.0110 0 29988 EY 6 PET HE1 HP 0.115000 1.0080 0 29989 EY 6 PET CD2 CAP -0.115000 12.0110 0 29990 EY 6 PET HD2 HP 0.115000 1.0080 0 29991 EY 6 PET CE2 CAP -0.115000 12.0110 0 29992 EY 6 PET HE2 HP 0.115000 1.0080 0 29993 EY 6 PET CG CAP 0.100000 12.0110 0 29994 EY 6 PET C1 CL 0.630000 12.0110 0 29995 EY 6 PET O11 OBL -0.520000 15.9990 0 29996 EY 6 PET O12 OSL -0.340000 15.9990 0 29997 EY 6 PET C3 CTL2 -0.050000 12.0110 0 29998 EY 6 PET H31 HAL2 0.090000 1.0080 0 29999 EY 6 PET H32 HAL2 0.090000 1.0080 0 30000 EY 6 PET CZ CAP 0.100000 12.0110 0 30001 EY 6 PET C2 CL 0.630000 12.0110 0 30002 EY 6 PET O21 OBL -0.520000 15.9990 0 30003 EY 6 PET O22 OSL -0.340000 15.9990 0 30004 EY 6 PET C4 CTL2 -0.050000 12.0110 0 30005 EY 6 PET H41 HAL2 0.090000 1.0080 0 30006 EY 6 PET H42 HAL2 0.090000 1.0080 0 30007 EY 7 PET CD1 CAP -0.115000 12.0110 0 30008 EY 7 PET HD1 HP 0.115000 1.0080 0 30009 EY 7 PET CE1 CAP -0.115000 12.0110 0 30010 EY 7 PET HE1 HP 0.115000 1.0080 0 30011 EY 7 PET CD2 CAP -0.115000 12.0110 0 30012 EY 7 PET HD2 HP 0.115000 1.0080 0 30013 EY 7 PET CE2 CAP -0.115000 12.0110 0 30014 EY 7 PET HE2 HP 0.115000 1.0080 0 30015 EY 7 PET CG CAP 0.100000 12.0110 0 30016 EY 7 PET C1 CL 0.630000 12.0110 0 30017 EY 7 PET O11 OBL -0.520000 15.9990 0 30018 EY 7 PET O12 OSL -0.340000 15.9990 0 30019 EY 7 PET C3 CTL2 -0.050000 12.0110 0 30020 EY 7 PET H31 HAL2 0.090000 1.0080 0 30021 EY 7 PET H32 HAL2 0.090000 1.0080 0 30022 EY 7 PET CZ CAP 0.100000 12.0110 0 30023 EY 7 PET C2 CL 0.630000 12.0110 0 30024 EY 7 PET O21 OBL -0.520000 15.9990 0 30025 EY 7 PET O22 OSL -0.340000 15.9990 0 30026 EY 7 PET C4 CTL2 -0.050000 12.0110 0 30027 EY 7 PET H41 HAL2 0.090000 1.0080 0 30028 EY 7 PET H42 HAL2 0.090000 1.0080 0 30029 EY 8 PET CD1 CAP -0.115000 12.0110 0 30030 EY 8 PET HD1 HP 0.115000 1.0080 0 30031 EY 8 PET CE1 CAP -0.115000 12.0110 0 30032 EY 8 PET HE1 HP 0.115000 1.0080 0 30033 EY 8 PET CD2 CAP -0.115000 12.0110 0 30034 EY 8 PET HD2 HP 0.115000 1.0080 0 30035 EY 8 PET CE2 CAP -0.115000 12.0110 0 30036 EY 8 PET HE2 HP 0.115000 1.0080 0 30037 EY 8 PET CG CAP 0.100000 12.0110 0 30038 EY 8 PET C1 CL 0.630000 12.0110 0 30039 EY 8 PET O11 OBL -0.520000 15.9990 0 30040 EY 8 PET O12 OSL -0.340000 15.9990 0 30041 EY 8 PET C3 CTL2 -0.050000 12.0110 0 30042 EY 8 PET H31 HAL2 0.090000 1.0080 0 30043 EY 8 PET H32 HAL2 0.090000 1.0080 0 30044 EY 8 PET CZ CAP 0.100000 12.0110 0 30045 EY 8 PET C2 CL 0.630000 12.0110 0 30046 EY 8 PET O21 OBL -0.520000 15.9990 0 30047 EY 8 PET O22 OSL -0.340000 15.9990 0 30048 EY 8 PET C4 CTL2 -0.050000 12.0110 0 30049 EY 8 PET H41 HAL2 0.090000 1.0080 0 30050 EY 8 PET H42 HAL2 0.090000 1.0080 0 30051 EY 9 PET C1 CD 0.750000 12.0110 0 30052 EY 9 PET O11 OB -0.550000 15.9990 0 30053 EY 9 PET O12 OH1 -0.610000 15.9990 0 30054 EY 9 PET CG CAP -0.030000 12.0110 0 30055 EY 9 PET H12 H 0.440000 1.0080 0 30056 EY 9 PET CD1 CAP -0.115000 12.0110 0 30057 EY 9 PET HD1 HP 0.115000 1.0080 0 30058 EY 9 PET CE1 CAP -0.115000 12.0110 0 30059 EY 9 PET HE1 HP 0.115000 1.0080 0 30060 EY 9 PET CD2 CAP -0.115000 12.0110 0 30061 EY 9 PET HD2 HP 0.115000 1.0080 0 30062 EY 9 PET CE2 CAP -0.115000 12.0110 0 30063 EY 9 PET HE2 HP 0.115000 1.0080 0 30064 EY 9 PET CZ CAP 0.100000 12.0110 0 30065 EY 9 PET C2 CL 0.630000 12.0110 0 30066 EY 9 PET O21 OBL -0.520000 15.9990 0 30067 EY 9 PET O22 OSL -0.340000 15.9990 0 30068 EY 9 PET C4 CTL2 -0.050000 12.0110 0 30069 EY 9 PET H41 HAL2 0.090000 1.0080 0 30070 EY 9 PET H42 HAL2 0.090000 1.0080 0 30071 EZ 1 PET C2 CD 0.750000 12.0110 0 30072 EZ 1 PET O21 OB -0.550000 15.9990 0 30073 EZ 1 PET O22 OH1 -0.610000 15.9990 0 30074 EZ 1 PET CZ CAP -0.030000 12.0110 0 30075 EZ 1 PET H22 H 0.440000 1.0080 0 30076 EZ 1 PET CD1 CAP -0.115000 12.0110 0 30077 EZ 1 PET HD1 HP 0.115000 1.0080 0 30078 EZ 1 PET CE1 CAP -0.115000 12.0110 0 30079 EZ 1 PET HE1 HP 0.115000 1.0080 0 30080 EZ 1 PET CD2 CAP -0.115000 12.0110 0 30081 EZ 1 PET HD2 HP 0.115000 1.0080 0 30082 EZ 1 PET CE2 CAP -0.115000 12.0110 0 30083 EZ 1 PET HE2 HP 0.115000 1.0080 0 30084 EZ 1 PET CG CAP 0.100000 12.0110 0 30085 EZ 1 PET C1 CL 0.630000 12.0110 0 30086 EZ 1 PET O11 OBL -0.520000 15.9990 0 30087 EZ 1 PET O12 OSL -0.340000 15.9990 0 30088 EZ 1 PET C3 CTL2 -0.050000 12.0110 0 30089 EZ 1 PET H31 HAL2 0.090000 1.0080 0 30090 EZ 1 PET H32 HAL2 0.090000 1.0080 0 30091 EZ 2 PET CD1 CAP -0.115000 12.0110 0 30092 EZ 2 PET HD1 HP 0.115000 1.0080 0 30093 EZ 2 PET CE1 CAP -0.115000 12.0110 0 30094 EZ 2 PET HE1 HP 0.115000 1.0080 0 30095 EZ 2 PET CD2 CAP -0.115000 12.0110 0 30096 EZ 2 PET HD2 HP 0.115000 1.0080 0 30097 EZ 2 PET CE2 CAP -0.115000 12.0110 0 30098 EZ 2 PET HE2 HP 0.115000 1.0080 0 30099 EZ 2 PET CG CAP 0.100000 12.0110 0 30100 EZ 2 PET C1 CL 0.630000 12.0110 0 30101 EZ 2 PET O11 OBL -0.520000 15.9990 0 30102 EZ 2 PET O12 OSL -0.340000 15.9990 0 30103 EZ 2 PET C3 CTL2 -0.050000 12.0110 0 30104 EZ 2 PET H31 HAL2 0.090000 1.0080 0 30105 EZ 2 PET H32 HAL2 0.090000 1.0080 0 30106 EZ 2 PET CZ CAP 0.100000 12.0110 0 30107 EZ 2 PET C2 CL 0.630000 12.0110 0 30108 EZ 2 PET O21 OBL -0.520000 15.9990 0 30109 EZ 2 PET O22 OSL -0.340000 15.9990 0 30110 EZ 2 PET C4 CTL2 -0.050000 12.0110 0 30111 EZ 2 PET H41 HAL2 0.090000 1.0080 0 30112 EZ 2 PET H42 HAL2 0.090000 1.0080 0 30113 EZ 3 PET CD1 CAP -0.115000 12.0110 0 30114 EZ 3 PET HD1 HP 0.115000 1.0080 0 30115 EZ 3 PET CE1 CAP -0.115000 12.0110 0 30116 EZ 3 PET HE1 HP 0.115000 1.0080 0 30117 EZ 3 PET CD2 CAP -0.115000 12.0110 0 30118 EZ 3 PET HD2 HP 0.115000 1.0080 0 30119 EZ 3 PET CE2 CAP -0.115000 12.0110 0 30120 EZ 3 PET HE2 HP 0.115000 1.0080 0 30121 EZ 3 PET CG CAP 0.100000 12.0110 0 30122 EZ 3 PET C1 CL 0.630000 12.0110 0 30123 EZ 3 PET O11 OBL -0.520000 15.9990 0 30124 EZ 3 PET O12 OSL -0.340000 15.9990 0 30125 EZ 3 PET C3 CTL2 -0.050000 12.0110 0 30126 EZ 3 PET H31 HAL2 0.090000 1.0080 0 30127 EZ 3 PET H32 HAL2 0.090000 1.0080 0 30128 EZ 3 PET CZ CAP 0.100000 12.0110 0 30129 EZ 3 PET C2 CL 0.630000 12.0110 0 30130 EZ 3 PET O21 OBL -0.520000 15.9990 0 30131 EZ 3 PET O22 OSL -0.340000 15.9990 0 30132 EZ 3 PET C4 CTL2 -0.050000 12.0110 0 30133 EZ 3 PET H41 HAL2 0.090000 1.0080 0 30134 EZ 3 PET H42 HAL2 0.090000 1.0080 0 30135 EZ 4 PET CD1 CAP -0.115000 12.0110 0 30136 EZ 4 PET HD1 HP 0.115000 1.0080 0 30137 EZ 4 PET CE1 CAP -0.115000 12.0110 0 30138 EZ 4 PET HE1 HP 0.115000 1.0080 0 30139 EZ 4 PET CD2 CAP -0.115000 12.0110 0 30140 EZ 4 PET HD2 HP 0.115000 1.0080 0 30141 EZ 4 PET CE2 CAP -0.115000 12.0110 0 30142 EZ 4 PET HE2 HP 0.115000 1.0080 0 30143 EZ 4 PET CG CAP 0.100000 12.0110 0 30144 EZ 4 PET C1 CL 0.630000 12.0110 0 30145 EZ 4 PET O11 OBL -0.520000 15.9990 0 30146 EZ 4 PET O12 OSL -0.340000 15.9990 0 30147 EZ 4 PET C3 CTL2 -0.050000 12.0110 0 30148 EZ 4 PET H31 HAL2 0.090000 1.0080 0 30149 EZ 4 PET H32 HAL2 0.090000 1.0080 0 30150 EZ 4 PET CZ CAP 0.100000 12.0110 0 30151 EZ 4 PET C2 CL 0.630000 12.0110 0 30152 EZ 4 PET O21 OBL -0.520000 15.9990 0 30153 EZ 4 PET O22 OSL -0.340000 15.9990 0 30154 EZ 4 PET C4 CTL2 -0.050000 12.0110 0 30155 EZ 4 PET H41 HAL2 0.090000 1.0080 0 30156 EZ 4 PET H42 HAL2 0.090000 1.0080 0 30157 EZ 5 PET CD1 CAP -0.115000 12.0110 0 30158 EZ 5 PET HD1 HP 0.115000 1.0080 0 30159 EZ 5 PET CE1 CAP -0.115000 12.0110 0 30160 EZ 5 PET HE1 HP 0.115000 1.0080 0 30161 EZ 5 PET CD2 CAP -0.115000 12.0110 0 30162 EZ 5 PET HD2 HP 0.115000 1.0080 0 30163 EZ 5 PET CE2 CAP -0.115000 12.0110 0 30164 EZ 5 PET HE2 HP 0.115000 1.0080 0 30165 EZ 5 PET CG CAP 0.100000 12.0110 0 30166 EZ 5 PET C1 CL 0.630000 12.0110 0 30167 EZ 5 PET O11 OBL -0.520000 15.9990 0 30168 EZ 5 PET O12 OSL -0.340000 15.9990 0 30169 EZ 5 PET C3 CTL2 -0.050000 12.0110 0 30170 EZ 5 PET H31 HAL2 0.090000 1.0080 0 30171 EZ 5 PET H32 HAL2 0.090000 1.0080 0 30172 EZ 5 PET CZ CAP 0.100000 12.0110 0 30173 EZ 5 PET C2 CL 0.630000 12.0110 0 30174 EZ 5 PET O21 OBL -0.520000 15.9990 0 30175 EZ 5 PET O22 OSL -0.340000 15.9990 0 30176 EZ 5 PET C4 CTL2 -0.050000 12.0110 0 30177 EZ 5 PET H41 HAL2 0.090000 1.0080 0 30178 EZ 5 PET H42 HAL2 0.090000 1.0080 0 30179 EZ 6 PET CD1 CAP -0.115000 12.0110 0 30180 EZ 6 PET HD1 HP 0.115000 1.0080 0 30181 EZ 6 PET CE1 CAP -0.115000 12.0110 0 30182 EZ 6 PET HE1 HP 0.115000 1.0080 0 30183 EZ 6 PET CD2 CAP -0.115000 12.0110 0 30184 EZ 6 PET HD2 HP 0.115000 1.0080 0 30185 EZ 6 PET CE2 CAP -0.115000 12.0110 0 30186 EZ 6 PET HE2 HP 0.115000 1.0080 0 30187 EZ 6 PET CG CAP 0.100000 12.0110 0 30188 EZ 6 PET C1 CL 0.630000 12.0110 0 30189 EZ 6 PET O11 OBL -0.520000 15.9990 0 30190 EZ 6 PET O12 OSL -0.340000 15.9990 0 30191 EZ 6 PET C3 CTL2 -0.050000 12.0110 0 30192 EZ 6 PET H31 HAL2 0.090000 1.0080 0 30193 EZ 6 PET H32 HAL2 0.090000 1.0080 0 30194 EZ 6 PET CZ CAP 0.100000 12.0110 0 30195 EZ 6 PET C2 CL 0.630000 12.0110 0 30196 EZ 6 PET O21 OBL -0.520000 15.9990 0 30197 EZ 6 PET O22 OSL -0.340000 15.9990 0 30198 EZ 6 PET C4 CTL2 -0.050000 12.0110 0 30199 EZ 6 PET H41 HAL2 0.090000 1.0080 0 30200 EZ 6 PET H42 HAL2 0.090000 1.0080 0 30201 EZ 7 PET CD1 CAP -0.115000 12.0110 0 30202 EZ 7 PET HD1 HP 0.115000 1.0080 0 30203 EZ 7 PET CE1 CAP -0.115000 12.0110 0 30204 EZ 7 PET HE1 HP 0.115000 1.0080 0 30205 EZ 7 PET CD2 CAP -0.115000 12.0110 0 30206 EZ 7 PET HD2 HP 0.115000 1.0080 0 30207 EZ 7 PET CE2 CAP -0.115000 12.0110 0 30208 EZ 7 PET HE2 HP 0.115000 1.0080 0 30209 EZ 7 PET CG CAP 0.100000 12.0110 0 30210 EZ 7 PET C1 CL 0.630000 12.0110 0 30211 EZ 7 PET O11 OBL -0.520000 15.9990 0 30212 EZ 7 PET O12 OSL -0.340000 15.9990 0 30213 EZ 7 PET C3 CTL2 -0.050000 12.0110 0 30214 EZ 7 PET H31 HAL2 0.090000 1.0080 0 30215 EZ 7 PET H32 HAL2 0.090000 1.0080 0 30216 EZ 7 PET CZ CAP 0.100000 12.0110 0 30217 EZ 7 PET C2 CL 0.630000 12.0110 0 30218 EZ 7 PET O21 OBL -0.520000 15.9990 0 30219 EZ 7 PET O22 OSL -0.340000 15.9990 0 30220 EZ 7 PET C4 CTL2 -0.050000 12.0110 0 30221 EZ 7 PET H41 HAL2 0.090000 1.0080 0 30222 EZ 7 PET H42 HAL2 0.090000 1.0080 0 30223 EZ 8 PET CD1 CAP -0.115000 12.0110 0 30224 EZ 8 PET HD1 HP 0.115000 1.0080 0 30225 EZ 8 PET CE1 CAP -0.115000 12.0110 0 30226 EZ 8 PET HE1 HP 0.115000 1.0080 0 30227 EZ 8 PET CD2 CAP -0.115000 12.0110 0 30228 EZ 8 PET HD2 HP 0.115000 1.0080 0 30229 EZ 8 PET CE2 CAP -0.115000 12.0110 0 30230 EZ 8 PET HE2 HP 0.115000 1.0080 0 30231 EZ 8 PET CG CAP 0.100000 12.0110 0 30232 EZ 8 PET C1 CL 0.630000 12.0110 0 30233 EZ 8 PET O11 OBL -0.520000 15.9990 0 30234 EZ 8 PET O12 OSL -0.340000 15.9990 0 30235 EZ 8 PET C3 CTL2 -0.050000 12.0110 0 30236 EZ 8 PET H31 HAL2 0.090000 1.0080 0 30237 EZ 8 PET H32 HAL2 0.090000 1.0080 0 30238 EZ 8 PET CZ CAP 0.100000 12.0110 0 30239 EZ 8 PET C2 CL 0.630000 12.0110 0 30240 EZ 8 PET O21 OBL -0.520000 15.9990 0 30241 EZ 8 PET O22 OSL -0.340000 15.9990 0 30242 EZ 8 PET C4 CTL2 -0.050000 12.0110 0 30243 EZ 8 PET H41 HAL2 0.090000 1.0080 0 30244 EZ 8 PET H42 HAL2 0.090000 1.0080 0 30245 EZ 9 PET C1 CD 0.750000 12.0110 0 30246 EZ 9 PET O11 OB -0.550000 15.9990 0 30247 EZ 9 PET O12 OH1 -0.610000 15.9990 0 30248 EZ 9 PET CG CAP -0.030000 12.0110 0 30249 EZ 9 PET H12 H 0.440000 1.0080 0 30250 EZ 9 PET CD1 CAP -0.115000 12.0110 0 30251 EZ 9 PET HD1 HP 0.115000 1.0080 0 30252 EZ 9 PET CE1 CAP -0.115000 12.0110 0 30253 EZ 9 PET HE1 HP 0.115000 1.0080 0 30254 EZ 9 PET CD2 CAP -0.115000 12.0110 0 30255 EZ 9 PET HD2 HP 0.115000 1.0080 0 30256 EZ 9 PET CE2 CAP -0.115000 12.0110 0 30257 EZ 9 PET HE2 HP 0.115000 1.0080 0 30258 EZ 9 PET CZ CAP 0.100000 12.0110 0 30259 EZ 9 PET C2 CL 0.630000 12.0110 0 30260 EZ 9 PET O21 OBL -0.520000 15.9990 0 30261 EZ 9 PET O22 OSL -0.340000 15.9990 0 30262 EZ 9 PET C4 CTL2 -0.050000 12.0110 0 30263 EZ 9 PET H41 HAL2 0.090000 1.0080 0 30264 EZ 9 PET H42 HAL2 0.090000 1.0080 0 30265 FA 1 PET C2 CD 0.750000 12.0110 0 30266 FA 1 PET O21 OB -0.550000 15.9990 0 30267 FA 1 PET O22 OH1 -0.610000 15.9990 0 30268 FA 1 PET CZ CAP -0.030000 12.0110 0 30269 FA 1 PET H22 H 0.440000 1.0080 0 30270 FA 1 PET CD1 CAP -0.115000 12.0110 0 30271 FA 1 PET HD1 HP 0.115000 1.0080 0 30272 FA 1 PET CE1 CAP -0.115000 12.0110 0 30273 FA 1 PET HE1 HP 0.115000 1.0080 0 30274 FA 1 PET CD2 CAP -0.115000 12.0110 0 30275 FA 1 PET HD2 HP 0.115000 1.0080 0 30276 FA 1 PET CE2 CAP -0.115000 12.0110 0 30277 FA 1 PET HE2 HP 0.115000 1.0080 0 30278 FA 1 PET CG CAP 0.100000 12.0110 0 30279 FA 1 PET C1 CL 0.630000 12.0110 0 30280 FA 1 PET O11 OBL -0.520000 15.9990 0 30281 FA 1 PET O12 OSL -0.340000 15.9990 0 30282 FA 1 PET C3 CTL2 -0.050000 12.0110 0 30283 FA 1 PET H31 HAL2 0.090000 1.0080 0 30284 FA 1 PET H32 HAL2 0.090000 1.0080 0 30285 FA 2 PET CD1 CAP -0.115000 12.0110 0 30286 FA 2 PET HD1 HP 0.115000 1.0080 0 30287 FA 2 PET CE1 CAP -0.115000 12.0110 0 30288 FA 2 PET HE1 HP 0.115000 1.0080 0 30289 FA 2 PET CD2 CAP -0.115000 12.0110 0 30290 FA 2 PET HD2 HP 0.115000 1.0080 0 30291 FA 2 PET CE2 CAP -0.115000 12.0110 0 30292 FA 2 PET HE2 HP 0.115000 1.0080 0 30293 FA 2 PET CG CAP 0.100000 12.0110 0 30294 FA 2 PET C1 CL 0.630000 12.0110 0 30295 FA 2 PET O11 OBL -0.520000 15.9990 0 30296 FA 2 PET O12 OSL -0.340000 15.9990 0 30297 FA 2 PET C3 CTL2 -0.050000 12.0110 0 30298 FA 2 PET H31 HAL2 0.090000 1.0080 0 30299 FA 2 PET H32 HAL2 0.090000 1.0080 0 30300 FA 2 PET CZ CAP 0.100000 12.0110 0 30301 FA 2 PET C2 CL 0.630000 12.0110 0 30302 FA 2 PET O21 OBL -0.520000 15.9990 0 30303 FA 2 PET O22 OSL -0.340000 15.9990 0 30304 FA 2 PET C4 CTL2 -0.050000 12.0110 0 30305 FA 2 PET H41 HAL2 0.090000 1.0080 0 30306 FA 2 PET H42 HAL2 0.090000 1.0080 0 30307 FA 3 PET CD1 CAP -0.115000 12.0110 0 30308 FA 3 PET HD1 HP 0.115000 1.0080 0 30309 FA 3 PET CE1 CAP -0.115000 12.0110 0 30310 FA 3 PET HE1 HP 0.115000 1.0080 0 30311 FA 3 PET CD2 CAP -0.115000 12.0110 0 30312 FA 3 PET HD2 HP 0.115000 1.0080 0 30313 FA 3 PET CE2 CAP -0.115000 12.0110 0 30314 FA 3 PET HE2 HP 0.115000 1.0080 0 30315 FA 3 PET CG CAP 0.100000 12.0110 0 30316 FA 3 PET C1 CL 0.630000 12.0110 0 30317 FA 3 PET O11 OBL -0.520000 15.9990 0 30318 FA 3 PET O12 OSL -0.340000 15.9990 0 30319 FA 3 PET C3 CTL2 -0.050000 12.0110 0 30320 FA 3 PET H31 HAL2 0.090000 1.0080 0 30321 FA 3 PET H32 HAL2 0.090000 1.0080 0 30322 FA 3 PET CZ CAP 0.100000 12.0110 0 30323 FA 3 PET C2 CL 0.630000 12.0110 0 30324 FA 3 PET O21 OBL -0.520000 15.9990 0 30325 FA 3 PET O22 OSL -0.340000 15.9990 0 30326 FA 3 PET C4 CTL2 -0.050000 12.0110 0 30327 FA 3 PET H41 HAL2 0.090000 1.0080 0 30328 FA 3 PET H42 HAL2 0.090000 1.0080 0 30329 FA 4 PET CD1 CAP -0.115000 12.0110 0 30330 FA 4 PET HD1 HP 0.115000 1.0080 0 30331 FA 4 PET CE1 CAP -0.115000 12.0110 0 30332 FA 4 PET HE1 HP 0.115000 1.0080 0 30333 FA 4 PET CD2 CAP -0.115000 12.0110 0 30334 FA 4 PET HD2 HP 0.115000 1.0080 0 30335 FA 4 PET CE2 CAP -0.115000 12.0110 0 30336 FA 4 PET HE2 HP 0.115000 1.0080 0 30337 FA 4 PET CG CAP 0.100000 12.0110 0 30338 FA 4 PET C1 CL 0.630000 12.0110 0 30339 FA 4 PET O11 OBL -0.520000 15.9990 0 30340 FA 4 PET O12 OSL -0.340000 15.9990 0 30341 FA 4 PET C3 CTL2 -0.050000 12.0110 0 30342 FA 4 PET H31 HAL2 0.090000 1.0080 0 30343 FA 4 PET H32 HAL2 0.090000 1.0080 0 30344 FA 4 PET CZ CAP 0.100000 12.0110 0 30345 FA 4 PET C2 CL 0.630000 12.0110 0 30346 FA 4 PET O21 OBL -0.520000 15.9990 0 30347 FA 4 PET O22 OSL -0.340000 15.9990 0 30348 FA 4 PET C4 CTL2 -0.050000 12.0110 0 30349 FA 4 PET H41 HAL2 0.090000 1.0080 0 30350 FA 4 PET H42 HAL2 0.090000 1.0080 0 30351 FA 5 PET CD1 CAP -0.115000 12.0110 0 30352 FA 5 PET HD1 HP 0.115000 1.0080 0 30353 FA 5 PET CE1 CAP -0.115000 12.0110 0 30354 FA 5 PET HE1 HP 0.115000 1.0080 0 30355 FA 5 PET CD2 CAP -0.115000 12.0110 0 30356 FA 5 PET HD2 HP 0.115000 1.0080 0 30357 FA 5 PET CE2 CAP -0.115000 12.0110 0 30358 FA 5 PET HE2 HP 0.115000 1.0080 0 30359 FA 5 PET CG CAP 0.100000 12.0110 0 30360 FA 5 PET C1 CL 0.630000 12.0110 0 30361 FA 5 PET O11 OBL -0.520000 15.9990 0 30362 FA 5 PET O12 OSL -0.340000 15.9990 0 30363 FA 5 PET C3 CTL2 -0.050000 12.0110 0 30364 FA 5 PET H31 HAL2 0.090000 1.0080 0 30365 FA 5 PET H32 HAL2 0.090000 1.0080 0 30366 FA 5 PET CZ CAP 0.100000 12.0110 0 30367 FA 5 PET C2 CL 0.630000 12.0110 0 30368 FA 5 PET O21 OBL -0.520000 15.9990 0 30369 FA 5 PET O22 OSL -0.340000 15.9990 0 30370 FA 5 PET C4 CTL2 -0.050000 12.0110 0 30371 FA 5 PET H41 HAL2 0.090000 1.0080 0 30372 FA 5 PET H42 HAL2 0.090000 1.0080 0 30373 FA 6 PET CD1 CAP -0.115000 12.0110 0 30374 FA 6 PET HD1 HP 0.115000 1.0080 0 30375 FA 6 PET CE1 CAP -0.115000 12.0110 0 30376 FA 6 PET HE1 HP 0.115000 1.0080 0 30377 FA 6 PET CD2 CAP -0.115000 12.0110 0 30378 FA 6 PET HD2 HP 0.115000 1.0080 0 30379 FA 6 PET CE2 CAP -0.115000 12.0110 0 30380 FA 6 PET HE2 HP 0.115000 1.0080 0 30381 FA 6 PET CG CAP 0.100000 12.0110 0 30382 FA 6 PET C1 CL 0.630000 12.0110 0 30383 FA 6 PET O11 OBL -0.520000 15.9990 0 30384 FA 6 PET O12 OSL -0.340000 15.9990 0 30385 FA 6 PET C3 CTL2 -0.050000 12.0110 0 30386 FA 6 PET H31 HAL2 0.090000 1.0080 0 30387 FA 6 PET H32 HAL2 0.090000 1.0080 0 30388 FA 6 PET CZ CAP 0.100000 12.0110 0 30389 FA 6 PET C2 CL 0.630000 12.0110 0 30390 FA 6 PET O21 OBL -0.520000 15.9990 0 30391 FA 6 PET O22 OSL -0.340000 15.9990 0 30392 FA 6 PET C4 CTL2 -0.050000 12.0110 0 30393 FA 6 PET H41 HAL2 0.090000 1.0080 0 30394 FA 6 PET H42 HAL2 0.090000 1.0080 0 30395 FA 7 PET CD1 CAP -0.115000 12.0110 0 30396 FA 7 PET HD1 HP 0.115000 1.0080 0 30397 FA 7 PET CE1 CAP -0.115000 12.0110 0 30398 FA 7 PET HE1 HP 0.115000 1.0080 0 30399 FA 7 PET CD2 CAP -0.115000 12.0110 0 30400 FA 7 PET HD2 HP 0.115000 1.0080 0 30401 FA 7 PET CE2 CAP -0.115000 12.0110 0 30402 FA 7 PET HE2 HP 0.115000 1.0080 0 30403 FA 7 PET CG CAP 0.100000 12.0110 0 30404 FA 7 PET C1 CL 0.630000 12.0110 0 30405 FA 7 PET O11 OBL -0.520000 15.9990 0 30406 FA 7 PET O12 OSL -0.340000 15.9990 0 30407 FA 7 PET C3 CTL2 -0.050000 12.0110 0 30408 FA 7 PET H31 HAL2 0.090000 1.0080 0 30409 FA 7 PET H32 HAL2 0.090000 1.0080 0 30410 FA 7 PET CZ CAP 0.100000 12.0110 0 30411 FA 7 PET C2 CL 0.630000 12.0110 0 30412 FA 7 PET O21 OBL -0.520000 15.9990 0 30413 FA 7 PET O22 OSL -0.340000 15.9990 0 30414 FA 7 PET C4 CTL2 -0.050000 12.0110 0 30415 FA 7 PET H41 HAL2 0.090000 1.0080 0 30416 FA 7 PET H42 HAL2 0.090000 1.0080 0 30417 FA 8 PET CD1 CAP -0.115000 12.0110 0 30418 FA 8 PET HD1 HP 0.115000 1.0080 0 30419 FA 8 PET CE1 CAP -0.115000 12.0110 0 30420 FA 8 PET HE1 HP 0.115000 1.0080 0 30421 FA 8 PET CD2 CAP -0.115000 12.0110 0 30422 FA 8 PET HD2 HP 0.115000 1.0080 0 30423 FA 8 PET CE2 CAP -0.115000 12.0110 0 30424 FA 8 PET HE2 HP 0.115000 1.0080 0 30425 FA 8 PET CG CAP 0.100000 12.0110 0 30426 FA 8 PET C1 CL 0.630000 12.0110 0 30427 FA 8 PET O11 OBL -0.520000 15.9990 0 30428 FA 8 PET O12 OSL -0.340000 15.9990 0 30429 FA 8 PET C3 CTL2 -0.050000 12.0110 0 30430 FA 8 PET H31 HAL2 0.090000 1.0080 0 30431 FA 8 PET H32 HAL2 0.090000 1.0080 0 30432 FA 8 PET CZ CAP 0.100000 12.0110 0 30433 FA 8 PET C2 CL 0.630000 12.0110 0 30434 FA 8 PET O21 OBL -0.520000 15.9990 0 30435 FA 8 PET O22 OSL -0.340000 15.9990 0 30436 FA 8 PET C4 CTL2 -0.050000 12.0110 0 30437 FA 8 PET H41 HAL2 0.090000 1.0080 0 30438 FA 8 PET H42 HAL2 0.090000 1.0080 0 30439 FA 9 PET C1 CD 0.750000 12.0110 0 30440 FA 9 PET O11 OB -0.550000 15.9990 0 30441 FA 9 PET O12 OH1 -0.610000 15.9990 0 30442 FA 9 PET CG CAP -0.030000 12.0110 0 30443 FA 9 PET H12 H 0.440000 1.0080 0 30444 FA 9 PET CD1 CAP -0.115000 12.0110 0 30445 FA 9 PET HD1 HP 0.115000 1.0080 0 30446 FA 9 PET CE1 CAP -0.115000 12.0110 0 30447 FA 9 PET HE1 HP 0.115000 1.0080 0 30448 FA 9 PET CD2 CAP -0.115000 12.0110 0 30449 FA 9 PET HD2 HP 0.115000 1.0080 0 30450 FA 9 PET CE2 CAP -0.115000 12.0110 0 30451 FA 9 PET HE2 HP 0.115000 1.0080 0 30452 FA 9 PET CZ CAP 0.100000 12.0110 0 30453 FA 9 PET C2 CL 0.630000 12.0110 0 30454 FA 9 PET O21 OBL -0.520000 15.9990 0 30455 FA 9 PET O22 OSL -0.340000 15.9990 0 30456 FA 9 PET C4 CTL2 -0.050000 12.0110 0 30457 FA 9 PET H41 HAL2 0.090000 1.0080 0 30458 FA 9 PET H42 HAL2 0.090000 1.0080 0 30459 FB 1 PET C2 CD 0.750000 12.0110 0 30460 FB 1 PET O21 OB -0.550000 15.9990 0 30461 FB 1 PET O22 OH1 -0.610000 15.9990 0 30462 FB 1 PET CZ CAP -0.030000 12.0110 0 30463 FB 1 PET H22 H 0.440000 1.0080 0 30464 FB 1 PET CD1 CAP -0.115000 12.0110 0 30465 FB 1 PET HD1 HP 0.115000 1.0080 0 30466 FB 1 PET CE1 CAP -0.115000 12.0110 0 30467 FB 1 PET HE1 HP 0.115000 1.0080 0 30468 FB 1 PET CD2 CAP -0.115000 12.0110 0 30469 FB 1 PET HD2 HP 0.115000 1.0080 0 30470 FB 1 PET CE2 CAP -0.115000 12.0110 0 30471 FB 1 PET HE2 HP 0.115000 1.0080 0 30472 FB 1 PET CG CAP 0.100000 12.0110 0 30473 FB 1 PET C1 CL 0.630000 12.0110 0 30474 FB 1 PET O11 OBL -0.520000 15.9990 0 30475 FB 1 PET O12 OSL -0.340000 15.9990 0 30476 FB 1 PET C3 CTL2 -0.050000 12.0110 0 30477 FB 1 PET H31 HAL2 0.090000 1.0080 0 30478 FB 1 PET H32 HAL2 0.090000 1.0080 0 30479 FB 2 PET CD1 CAP -0.115000 12.0110 0 30480 FB 2 PET HD1 HP 0.115000 1.0080 0 30481 FB 2 PET CE1 CAP -0.115000 12.0110 0 30482 FB 2 PET HE1 HP 0.115000 1.0080 0 30483 FB 2 PET CD2 CAP -0.115000 12.0110 0 30484 FB 2 PET HD2 HP 0.115000 1.0080 0 30485 FB 2 PET CE2 CAP -0.115000 12.0110 0 30486 FB 2 PET HE2 HP 0.115000 1.0080 0 30487 FB 2 PET CG CAP 0.100000 12.0110 0 30488 FB 2 PET C1 CL 0.630000 12.0110 0 30489 FB 2 PET O11 OBL -0.520000 15.9990 0 30490 FB 2 PET O12 OSL -0.340000 15.9990 0 30491 FB 2 PET C3 CTL2 -0.050000 12.0110 0 30492 FB 2 PET H31 HAL2 0.090000 1.0080 0 30493 FB 2 PET H32 HAL2 0.090000 1.0080 0 30494 FB 2 PET CZ CAP 0.100000 12.0110 0 30495 FB 2 PET C2 CL 0.630000 12.0110 0 30496 FB 2 PET O21 OBL -0.520000 15.9990 0 30497 FB 2 PET O22 OSL -0.340000 15.9990 0 30498 FB 2 PET C4 CTL2 -0.050000 12.0110 0 30499 FB 2 PET H41 HAL2 0.090000 1.0080 0 30500 FB 2 PET H42 HAL2 0.090000 1.0080 0 30501 FB 3 PET CD1 CAP -0.115000 12.0110 0 30502 FB 3 PET HD1 HP 0.115000 1.0080 0 30503 FB 3 PET CE1 CAP -0.115000 12.0110 0 30504 FB 3 PET HE1 HP 0.115000 1.0080 0 30505 FB 3 PET CD2 CAP -0.115000 12.0110 0 30506 FB 3 PET HD2 HP 0.115000 1.0080 0 30507 FB 3 PET CE2 CAP -0.115000 12.0110 0 30508 FB 3 PET HE2 HP 0.115000 1.0080 0 30509 FB 3 PET CG CAP 0.100000 12.0110 0 30510 FB 3 PET C1 CL 0.630000 12.0110 0 30511 FB 3 PET O11 OBL -0.520000 15.9990 0 30512 FB 3 PET O12 OSL -0.340000 15.9990 0 30513 FB 3 PET C3 CTL2 -0.050000 12.0110 0 30514 FB 3 PET H31 HAL2 0.090000 1.0080 0 30515 FB 3 PET H32 HAL2 0.090000 1.0080 0 30516 FB 3 PET CZ CAP 0.100000 12.0110 0 30517 FB 3 PET C2 CL 0.630000 12.0110 0 30518 FB 3 PET O21 OBL -0.520000 15.9990 0 30519 FB 3 PET O22 OSL -0.340000 15.9990 0 30520 FB 3 PET C4 CTL2 -0.050000 12.0110 0 30521 FB 3 PET H41 HAL2 0.090000 1.0080 0 30522 FB 3 PET H42 HAL2 0.090000 1.0080 0 30523 FB 4 PET CD1 CAP -0.115000 12.0110 0 30524 FB 4 PET HD1 HP 0.115000 1.0080 0 30525 FB 4 PET CE1 CAP -0.115000 12.0110 0 30526 FB 4 PET HE1 HP 0.115000 1.0080 0 30527 FB 4 PET CD2 CAP -0.115000 12.0110 0 30528 FB 4 PET HD2 HP 0.115000 1.0080 0 30529 FB 4 PET CE2 CAP -0.115000 12.0110 0 30530 FB 4 PET HE2 HP 0.115000 1.0080 0 30531 FB 4 PET CG CAP 0.100000 12.0110 0 30532 FB 4 PET C1 CL 0.630000 12.0110 0 30533 FB 4 PET O11 OBL -0.520000 15.9990 0 30534 FB 4 PET O12 OSL -0.340000 15.9990 0 30535 FB 4 PET C3 CTL2 -0.050000 12.0110 0 30536 FB 4 PET H31 HAL2 0.090000 1.0080 0 30537 FB 4 PET H32 HAL2 0.090000 1.0080 0 30538 FB 4 PET CZ CAP 0.100000 12.0110 0 30539 FB 4 PET C2 CL 0.630000 12.0110 0 30540 FB 4 PET O21 OBL -0.520000 15.9990 0 30541 FB 4 PET O22 OSL -0.340000 15.9990 0 30542 FB 4 PET C4 CTL2 -0.050000 12.0110 0 30543 FB 4 PET H41 HAL2 0.090000 1.0080 0 30544 FB 4 PET H42 HAL2 0.090000 1.0080 0 30545 FB 5 PET CD1 CAP -0.115000 12.0110 0 30546 FB 5 PET HD1 HP 0.115000 1.0080 0 30547 FB 5 PET CE1 CAP -0.115000 12.0110 0 30548 FB 5 PET HE1 HP 0.115000 1.0080 0 30549 FB 5 PET CD2 CAP -0.115000 12.0110 0 30550 FB 5 PET HD2 HP 0.115000 1.0080 0 30551 FB 5 PET CE2 CAP -0.115000 12.0110 0 30552 FB 5 PET HE2 HP 0.115000 1.0080 0 30553 FB 5 PET CG CAP 0.100000 12.0110 0 30554 FB 5 PET C1 CL 0.630000 12.0110 0 30555 FB 5 PET O11 OBL -0.520000 15.9990 0 30556 FB 5 PET O12 OSL -0.340000 15.9990 0 30557 FB 5 PET C3 CTL2 -0.050000 12.0110 0 30558 FB 5 PET H31 HAL2 0.090000 1.0080 0 30559 FB 5 PET H32 HAL2 0.090000 1.0080 0 30560 FB 5 PET CZ CAP 0.100000 12.0110 0 30561 FB 5 PET C2 CL 0.630000 12.0110 0 30562 FB 5 PET O21 OBL -0.520000 15.9990 0 30563 FB 5 PET O22 OSL -0.340000 15.9990 0 30564 FB 5 PET C4 CTL2 -0.050000 12.0110 0 30565 FB 5 PET H41 HAL2 0.090000 1.0080 0 30566 FB 5 PET H42 HAL2 0.090000 1.0080 0 30567 FB 6 PET CD1 CAP -0.115000 12.0110 0 30568 FB 6 PET HD1 HP 0.115000 1.0080 0 30569 FB 6 PET CE1 CAP -0.115000 12.0110 0 30570 FB 6 PET HE1 HP 0.115000 1.0080 0 30571 FB 6 PET CD2 CAP -0.115000 12.0110 0 30572 FB 6 PET HD2 HP 0.115000 1.0080 0 30573 FB 6 PET CE2 CAP -0.115000 12.0110 0 30574 FB 6 PET HE2 HP 0.115000 1.0080 0 30575 FB 6 PET CG CAP 0.100000 12.0110 0 30576 FB 6 PET C1 CL 0.630000 12.0110 0 30577 FB 6 PET O11 OBL -0.520000 15.9990 0 30578 FB 6 PET O12 OSL -0.340000 15.9990 0 30579 FB 6 PET C3 CTL2 -0.050000 12.0110 0 30580 FB 6 PET H31 HAL2 0.090000 1.0080 0 30581 FB 6 PET H32 HAL2 0.090000 1.0080 0 30582 FB 6 PET CZ CAP 0.100000 12.0110 0 30583 FB 6 PET C2 CL 0.630000 12.0110 0 30584 FB 6 PET O21 OBL -0.520000 15.9990 0 30585 FB 6 PET O22 OSL -0.340000 15.9990 0 30586 FB 6 PET C4 CTL2 -0.050000 12.0110 0 30587 FB 6 PET H41 HAL2 0.090000 1.0080 0 30588 FB 6 PET H42 HAL2 0.090000 1.0080 0 30589 FB 7 PET CD1 CAP -0.115000 12.0110 0 30590 FB 7 PET HD1 HP 0.115000 1.0080 0 30591 FB 7 PET CE1 CAP -0.115000 12.0110 0 30592 FB 7 PET HE1 HP 0.115000 1.0080 0 30593 FB 7 PET CD2 CAP -0.115000 12.0110 0 30594 FB 7 PET HD2 HP 0.115000 1.0080 0 30595 FB 7 PET CE2 CAP -0.115000 12.0110 0 30596 FB 7 PET HE2 HP 0.115000 1.0080 0 30597 FB 7 PET CG CAP 0.100000 12.0110 0 30598 FB 7 PET C1 CL 0.630000 12.0110 0 30599 FB 7 PET O11 OBL -0.520000 15.9990 0 30600 FB 7 PET O12 OSL -0.340000 15.9990 0 30601 FB 7 PET C3 CTL2 -0.050000 12.0110 0 30602 FB 7 PET H31 HAL2 0.090000 1.0080 0 30603 FB 7 PET H32 HAL2 0.090000 1.0080 0 30604 FB 7 PET CZ CAP 0.100000 12.0110 0 30605 FB 7 PET C2 CL 0.630000 12.0110 0 30606 FB 7 PET O21 OBL -0.520000 15.9990 0 30607 FB 7 PET O22 OSL -0.340000 15.9990 0 30608 FB 7 PET C4 CTL2 -0.050000 12.0110 0 30609 FB 7 PET H41 HAL2 0.090000 1.0080 0 30610 FB 7 PET H42 HAL2 0.090000 1.0080 0 30611 FB 8 PET CD1 CAP -0.115000 12.0110 0 30612 FB 8 PET HD1 HP 0.115000 1.0080 0 30613 FB 8 PET CE1 CAP -0.115000 12.0110 0 30614 FB 8 PET HE1 HP 0.115000 1.0080 0 30615 FB 8 PET CD2 CAP -0.115000 12.0110 0 30616 FB 8 PET HD2 HP 0.115000 1.0080 0 30617 FB 8 PET CE2 CAP -0.115000 12.0110 0 30618 FB 8 PET HE2 HP 0.115000 1.0080 0 30619 FB 8 PET CG CAP 0.100000 12.0110 0 30620 FB 8 PET C1 CL 0.630000 12.0110 0 30621 FB 8 PET O11 OBL -0.520000 15.9990 0 30622 FB 8 PET O12 OSL -0.340000 15.9990 0 30623 FB 8 PET C3 CTL2 -0.050000 12.0110 0 30624 FB 8 PET H31 HAL2 0.090000 1.0080 0 30625 FB 8 PET H32 HAL2 0.090000 1.0080 0 30626 FB 8 PET CZ CAP 0.100000 12.0110 0 30627 FB 8 PET C2 CL 0.630000 12.0110 0 30628 FB 8 PET O21 OBL -0.520000 15.9990 0 30629 FB 8 PET O22 OSL -0.340000 15.9990 0 30630 FB 8 PET C4 CTL2 -0.050000 12.0110 0 30631 FB 8 PET H41 HAL2 0.090000 1.0080 0 30632 FB 8 PET H42 HAL2 0.090000 1.0080 0 30633 FB 9 PET C1 CD 0.750000 12.0110 0 30634 FB 9 PET O11 OB -0.550000 15.9990 0 30635 FB 9 PET O12 OH1 -0.610000 15.9990 0 30636 FB 9 PET CG CAP -0.030000 12.0110 0 30637 FB 9 PET H12 H 0.440000 1.0080 0 30638 FB 9 PET CD1 CAP -0.115000 12.0110 0 30639 FB 9 PET HD1 HP 0.115000 1.0080 0 30640 FB 9 PET CE1 CAP -0.115000 12.0110 0 30641 FB 9 PET HE1 HP 0.115000 1.0080 0 30642 FB 9 PET CD2 CAP -0.115000 12.0110 0 30643 FB 9 PET HD2 HP 0.115000 1.0080 0 30644 FB 9 PET CE2 CAP -0.115000 12.0110 0 30645 FB 9 PET HE2 HP 0.115000 1.0080 0 30646 FB 9 PET CZ CAP 0.100000 12.0110 0 30647 FB 9 PET C2 CL 0.630000 12.0110 0 30648 FB 9 PET O21 OBL -0.520000 15.9990 0 30649 FB 9 PET O22 OSL -0.340000 15.9990 0 30650 FB 9 PET C4 CTL2 -0.050000 12.0110 0 30651 FB 9 PET H41 HAL2 0.090000 1.0080 0 30652 FB 9 PET H42 HAL2 0.090000 1.0080 0 30653 FC 1 PET C2 CD 0.750000 12.0110 0 30654 FC 1 PET O21 OB -0.550000 15.9990 0 30655 FC 1 PET O22 OH1 -0.610000 15.9990 0 30656 FC 1 PET CZ CAP -0.030000 12.0110 0 30657 FC 1 PET H22 H 0.440000 1.0080 0 30658 FC 1 PET CD1 CAP -0.115000 12.0110 0 30659 FC 1 PET HD1 HP 0.115000 1.0080 0 30660 FC 1 PET CE1 CAP -0.115000 12.0110 0 30661 FC 1 PET HE1 HP 0.115000 1.0080 0 30662 FC 1 PET CD2 CAP -0.115000 12.0110 0 30663 FC 1 PET HD2 HP 0.115000 1.0080 0 30664 FC 1 PET CE2 CAP -0.115000 12.0110 0 30665 FC 1 PET HE2 HP 0.115000 1.0080 0 30666 FC 1 PET CG CAP 0.100000 12.0110 0 30667 FC 1 PET C1 CL 0.630000 12.0110 0 30668 FC 1 PET O11 OBL -0.520000 15.9990 0 30669 FC 1 PET O12 OSL -0.340000 15.9990 0 30670 FC 1 PET C3 CTL2 -0.050000 12.0110 0 30671 FC 1 PET H31 HAL2 0.090000 1.0080 0 30672 FC 1 PET H32 HAL2 0.090000 1.0080 0 30673 FC 2 PET CD1 CAP -0.115000 12.0110 0 30674 FC 2 PET HD1 HP 0.115000 1.0080 0 30675 FC 2 PET CE1 CAP -0.115000 12.0110 0 30676 FC 2 PET HE1 HP 0.115000 1.0080 0 30677 FC 2 PET CD2 CAP -0.115000 12.0110 0 30678 FC 2 PET HD2 HP 0.115000 1.0080 0 30679 FC 2 PET CE2 CAP -0.115000 12.0110 0 30680 FC 2 PET HE2 HP 0.115000 1.0080 0 30681 FC 2 PET CG CAP 0.100000 12.0110 0 30682 FC 2 PET C1 CL 0.630000 12.0110 0 30683 FC 2 PET O11 OBL -0.520000 15.9990 0 30684 FC 2 PET O12 OSL -0.340000 15.9990 0 30685 FC 2 PET C3 CTL2 -0.050000 12.0110 0 30686 FC 2 PET H31 HAL2 0.090000 1.0080 0 30687 FC 2 PET H32 HAL2 0.090000 1.0080 0 30688 FC 2 PET CZ CAP 0.100000 12.0110 0 30689 FC 2 PET C2 CL 0.630000 12.0110 0 30690 FC 2 PET O21 OBL -0.520000 15.9990 0 30691 FC 2 PET O22 OSL -0.340000 15.9990 0 30692 FC 2 PET C4 CTL2 -0.050000 12.0110 0 30693 FC 2 PET H41 HAL2 0.090000 1.0080 0 30694 FC 2 PET H42 HAL2 0.090000 1.0080 0 30695 FC 3 PET CD1 CAP -0.115000 12.0110 0 30696 FC 3 PET HD1 HP 0.115000 1.0080 0 30697 FC 3 PET CE1 CAP -0.115000 12.0110 0 30698 FC 3 PET HE1 HP 0.115000 1.0080 0 30699 FC 3 PET CD2 CAP -0.115000 12.0110 0 30700 FC 3 PET HD2 HP 0.115000 1.0080 0 30701 FC 3 PET CE2 CAP -0.115000 12.0110 0 30702 FC 3 PET HE2 HP 0.115000 1.0080 0 30703 FC 3 PET CG CAP 0.100000 12.0110 0 30704 FC 3 PET C1 CL 0.630000 12.0110 0 30705 FC 3 PET O11 OBL -0.520000 15.9990 0 30706 FC 3 PET O12 OSL -0.340000 15.9990 0 30707 FC 3 PET C3 CTL2 -0.050000 12.0110 0 30708 FC 3 PET H31 HAL2 0.090000 1.0080 0 30709 FC 3 PET H32 HAL2 0.090000 1.0080 0 30710 FC 3 PET CZ CAP 0.100000 12.0110 0 30711 FC 3 PET C2 CL 0.630000 12.0110 0 30712 FC 3 PET O21 OBL -0.520000 15.9990 0 30713 FC 3 PET O22 OSL -0.340000 15.9990 0 30714 FC 3 PET C4 CTL2 -0.050000 12.0110 0 30715 FC 3 PET H41 HAL2 0.090000 1.0080 0 30716 FC 3 PET H42 HAL2 0.090000 1.0080 0 30717 FC 4 PET CD1 CAP -0.115000 12.0110 0 30718 FC 4 PET HD1 HP 0.115000 1.0080 0 30719 FC 4 PET CE1 CAP -0.115000 12.0110 0 30720 FC 4 PET HE1 HP 0.115000 1.0080 0 30721 FC 4 PET CD2 CAP -0.115000 12.0110 0 30722 FC 4 PET HD2 HP 0.115000 1.0080 0 30723 FC 4 PET CE2 CAP -0.115000 12.0110 0 30724 FC 4 PET HE2 HP 0.115000 1.0080 0 30725 FC 4 PET CG CAP 0.100000 12.0110 0 30726 FC 4 PET C1 CL 0.630000 12.0110 0 30727 FC 4 PET O11 OBL -0.520000 15.9990 0 30728 FC 4 PET O12 OSL -0.340000 15.9990 0 30729 FC 4 PET C3 CTL2 -0.050000 12.0110 0 30730 FC 4 PET H31 HAL2 0.090000 1.0080 0 30731 FC 4 PET H32 HAL2 0.090000 1.0080 0 30732 FC 4 PET CZ CAP 0.100000 12.0110 0 30733 FC 4 PET C2 CL 0.630000 12.0110 0 30734 FC 4 PET O21 OBL -0.520000 15.9990 0 30735 FC 4 PET O22 OSL -0.340000 15.9990 0 30736 FC 4 PET C4 CTL2 -0.050000 12.0110 0 30737 FC 4 PET H41 HAL2 0.090000 1.0080 0 30738 FC 4 PET H42 HAL2 0.090000 1.0080 0 30739 FC 5 PET CD1 CAP -0.115000 12.0110 0 30740 FC 5 PET HD1 HP 0.115000 1.0080 0 30741 FC 5 PET CE1 CAP -0.115000 12.0110 0 30742 FC 5 PET HE1 HP 0.115000 1.0080 0 30743 FC 5 PET CD2 CAP -0.115000 12.0110 0 30744 FC 5 PET HD2 HP 0.115000 1.0080 0 30745 FC 5 PET CE2 CAP -0.115000 12.0110 0 30746 FC 5 PET HE2 HP 0.115000 1.0080 0 30747 FC 5 PET CG CAP 0.100000 12.0110 0 30748 FC 5 PET C1 CL 0.630000 12.0110 0 30749 FC 5 PET O11 OBL -0.520000 15.9990 0 30750 FC 5 PET O12 OSL -0.340000 15.9990 0 30751 FC 5 PET C3 CTL2 -0.050000 12.0110 0 30752 FC 5 PET H31 HAL2 0.090000 1.0080 0 30753 FC 5 PET H32 HAL2 0.090000 1.0080 0 30754 FC 5 PET CZ CAP 0.100000 12.0110 0 30755 FC 5 PET C2 CL 0.630000 12.0110 0 30756 FC 5 PET O21 OBL -0.520000 15.9990 0 30757 FC 5 PET O22 OSL -0.340000 15.9990 0 30758 FC 5 PET C4 CTL2 -0.050000 12.0110 0 30759 FC 5 PET H41 HAL2 0.090000 1.0080 0 30760 FC 5 PET H42 HAL2 0.090000 1.0080 0 30761 FC 6 PET CD1 CAP -0.115000 12.0110 0 30762 FC 6 PET HD1 HP 0.115000 1.0080 0 30763 FC 6 PET CE1 CAP -0.115000 12.0110 0 30764 FC 6 PET HE1 HP 0.115000 1.0080 0 30765 FC 6 PET CD2 CAP -0.115000 12.0110 0 30766 FC 6 PET HD2 HP 0.115000 1.0080 0 30767 FC 6 PET CE2 CAP -0.115000 12.0110 0 30768 FC 6 PET HE2 HP 0.115000 1.0080 0 30769 FC 6 PET CG CAP 0.100000 12.0110 0 30770 FC 6 PET C1 CL 0.630000 12.0110 0 30771 FC 6 PET O11 OBL -0.520000 15.9990 0 30772 FC 6 PET O12 OSL -0.340000 15.9990 0 30773 FC 6 PET C3 CTL2 -0.050000 12.0110 0 30774 FC 6 PET H31 HAL2 0.090000 1.0080 0 30775 FC 6 PET H32 HAL2 0.090000 1.0080 0 30776 FC 6 PET CZ CAP 0.100000 12.0110 0 30777 FC 6 PET C2 CL 0.630000 12.0110 0 30778 FC 6 PET O21 OBL -0.520000 15.9990 0 30779 FC 6 PET O22 OSL -0.340000 15.9990 0 30780 FC 6 PET C4 CTL2 -0.050000 12.0110 0 30781 FC 6 PET H41 HAL2 0.090000 1.0080 0 30782 FC 6 PET H42 HAL2 0.090000 1.0080 0 30783 FC 7 PET CD1 CAP -0.115000 12.0110 0 30784 FC 7 PET HD1 HP 0.115000 1.0080 0 30785 FC 7 PET CE1 CAP -0.115000 12.0110 0 30786 FC 7 PET HE1 HP 0.115000 1.0080 0 30787 FC 7 PET CD2 CAP -0.115000 12.0110 0 30788 FC 7 PET HD2 HP 0.115000 1.0080 0 30789 FC 7 PET CE2 CAP -0.115000 12.0110 0 30790 FC 7 PET HE2 HP 0.115000 1.0080 0 30791 FC 7 PET CG CAP 0.100000 12.0110 0 30792 FC 7 PET C1 CL 0.630000 12.0110 0 30793 FC 7 PET O11 OBL -0.520000 15.9990 0 30794 FC 7 PET O12 OSL -0.340000 15.9990 0 30795 FC 7 PET C3 CTL2 -0.050000 12.0110 0 30796 FC 7 PET H31 HAL2 0.090000 1.0080 0 30797 FC 7 PET H32 HAL2 0.090000 1.0080 0 30798 FC 7 PET CZ CAP 0.100000 12.0110 0 30799 FC 7 PET C2 CL 0.630000 12.0110 0 30800 FC 7 PET O21 OBL -0.520000 15.9990 0 30801 FC 7 PET O22 OSL -0.340000 15.9990 0 30802 FC 7 PET C4 CTL2 -0.050000 12.0110 0 30803 FC 7 PET H41 HAL2 0.090000 1.0080 0 30804 FC 7 PET H42 HAL2 0.090000 1.0080 0 30805 FC 8 PET CD1 CAP -0.115000 12.0110 0 30806 FC 8 PET HD1 HP 0.115000 1.0080 0 30807 FC 8 PET CE1 CAP -0.115000 12.0110 0 30808 FC 8 PET HE1 HP 0.115000 1.0080 0 30809 FC 8 PET CD2 CAP -0.115000 12.0110 0 30810 FC 8 PET HD2 HP 0.115000 1.0080 0 30811 FC 8 PET CE2 CAP -0.115000 12.0110 0 30812 FC 8 PET HE2 HP 0.115000 1.0080 0 30813 FC 8 PET CG CAP 0.100000 12.0110 0 30814 FC 8 PET C1 CL 0.630000 12.0110 0 30815 FC 8 PET O11 OBL -0.520000 15.9990 0 30816 FC 8 PET O12 OSL -0.340000 15.9990 0 30817 FC 8 PET C3 CTL2 -0.050000 12.0110 0 30818 FC 8 PET H31 HAL2 0.090000 1.0080 0 30819 FC 8 PET H32 HAL2 0.090000 1.0080 0 30820 FC 8 PET CZ CAP 0.100000 12.0110 0 30821 FC 8 PET C2 CL 0.630000 12.0110 0 30822 FC 8 PET O21 OBL -0.520000 15.9990 0 30823 FC 8 PET O22 OSL -0.340000 15.9990 0 30824 FC 8 PET C4 CTL2 -0.050000 12.0110 0 30825 FC 8 PET H41 HAL2 0.090000 1.0080 0 30826 FC 8 PET H42 HAL2 0.090000 1.0080 0 30827 FC 9 PET C1 CD 0.750000 12.0110 0 30828 FC 9 PET O11 OB -0.550000 15.9990 0 30829 FC 9 PET O12 OH1 -0.610000 15.9990 0 30830 FC 9 PET CG CAP -0.030000 12.0110 0 30831 FC 9 PET H12 H 0.440000 1.0080 0 30832 FC 9 PET CD1 CAP -0.115000 12.0110 0 30833 FC 9 PET HD1 HP 0.115000 1.0080 0 30834 FC 9 PET CE1 CAP -0.115000 12.0110 0 30835 FC 9 PET HE1 HP 0.115000 1.0080 0 30836 FC 9 PET CD2 CAP -0.115000 12.0110 0 30837 FC 9 PET HD2 HP 0.115000 1.0080 0 30838 FC 9 PET CE2 CAP -0.115000 12.0110 0 30839 FC 9 PET HE2 HP 0.115000 1.0080 0 30840 FC 9 PET CZ CAP 0.100000 12.0110 0 30841 FC 9 PET C2 CL 0.630000 12.0110 0 30842 FC 9 PET O21 OBL -0.520000 15.9990 0 30843 FC 9 PET O22 OSL -0.340000 15.9990 0 30844 FC 9 PET C4 CTL2 -0.050000 12.0110 0 30845 FC 9 PET H41 HAL2 0.090000 1.0080 0 30846 FC 9 PET H42 HAL2 0.090000 1.0080 0 30847 FD 1 PET C2 CD 0.750000 12.0110 0 30848 FD 1 PET O21 OB -0.550000 15.9990 0 30849 FD 1 PET O22 OH1 -0.610000 15.9990 0 30850 FD 1 PET CZ CAP -0.030000 12.0110 0 30851 FD 1 PET H22 H 0.440000 1.0080 0 30852 FD 1 PET CD1 CAP -0.115000 12.0110 0 30853 FD 1 PET HD1 HP 0.115000 1.0080 0 30854 FD 1 PET CE1 CAP -0.115000 12.0110 0 30855 FD 1 PET HE1 HP 0.115000 1.0080 0 30856 FD 1 PET CD2 CAP -0.115000 12.0110 0 30857 FD 1 PET HD2 HP 0.115000 1.0080 0 30858 FD 1 PET CE2 CAP -0.115000 12.0110 0 30859 FD 1 PET HE2 HP 0.115000 1.0080 0 30860 FD 1 PET CG CAP 0.100000 12.0110 0 30861 FD 1 PET C1 CL 0.630000 12.0110 0 30862 FD 1 PET O11 OBL -0.520000 15.9990 0 30863 FD 1 PET O12 OSL -0.340000 15.9990 0 30864 FD 1 PET C3 CTL2 -0.050000 12.0110 0 30865 FD 1 PET H31 HAL2 0.090000 1.0080 0 30866 FD 1 PET H32 HAL2 0.090000 1.0080 0 30867 FD 2 PET CD1 CAP -0.115000 12.0110 0 30868 FD 2 PET HD1 HP 0.115000 1.0080 0 30869 FD 2 PET CE1 CAP -0.115000 12.0110 0 30870 FD 2 PET HE1 HP 0.115000 1.0080 0 30871 FD 2 PET CD2 CAP -0.115000 12.0110 0 30872 FD 2 PET HD2 HP 0.115000 1.0080 0 30873 FD 2 PET CE2 CAP -0.115000 12.0110 0 30874 FD 2 PET HE2 HP 0.115000 1.0080 0 30875 FD 2 PET CG CAP 0.100000 12.0110 0 30876 FD 2 PET C1 CL 0.630000 12.0110 0 30877 FD 2 PET O11 OBL -0.520000 15.9990 0 30878 FD 2 PET O12 OSL -0.340000 15.9990 0 30879 FD 2 PET C3 CTL2 -0.050000 12.0110 0 30880 FD 2 PET H31 HAL2 0.090000 1.0080 0 30881 FD 2 PET H32 HAL2 0.090000 1.0080 0 30882 FD 2 PET CZ CAP 0.100000 12.0110 0 30883 FD 2 PET C2 CL 0.630000 12.0110 0 30884 FD 2 PET O21 OBL -0.520000 15.9990 0 30885 FD 2 PET O22 OSL -0.340000 15.9990 0 30886 FD 2 PET C4 CTL2 -0.050000 12.0110 0 30887 FD 2 PET H41 HAL2 0.090000 1.0080 0 30888 FD 2 PET H42 HAL2 0.090000 1.0080 0 30889 FD 3 PET CD1 CAP -0.115000 12.0110 0 30890 FD 3 PET HD1 HP 0.115000 1.0080 0 30891 FD 3 PET CE1 CAP -0.115000 12.0110 0 30892 FD 3 PET HE1 HP 0.115000 1.0080 0 30893 FD 3 PET CD2 CAP -0.115000 12.0110 0 30894 FD 3 PET HD2 HP 0.115000 1.0080 0 30895 FD 3 PET CE2 CAP -0.115000 12.0110 0 30896 FD 3 PET HE2 HP 0.115000 1.0080 0 30897 FD 3 PET CG CAP 0.100000 12.0110 0 30898 FD 3 PET C1 CL 0.630000 12.0110 0 30899 FD 3 PET O11 OBL -0.520000 15.9990 0 30900 FD 3 PET O12 OSL -0.340000 15.9990 0 30901 FD 3 PET C3 CTL2 -0.050000 12.0110 0 30902 FD 3 PET H31 HAL2 0.090000 1.0080 0 30903 FD 3 PET H32 HAL2 0.090000 1.0080 0 30904 FD 3 PET CZ CAP 0.100000 12.0110 0 30905 FD 3 PET C2 CL 0.630000 12.0110 0 30906 FD 3 PET O21 OBL -0.520000 15.9990 0 30907 FD 3 PET O22 OSL -0.340000 15.9990 0 30908 FD 3 PET C4 CTL2 -0.050000 12.0110 0 30909 FD 3 PET H41 HAL2 0.090000 1.0080 0 30910 FD 3 PET H42 HAL2 0.090000 1.0080 0 30911 FD 4 PET CD1 CAP -0.115000 12.0110 0 30912 FD 4 PET HD1 HP 0.115000 1.0080 0 30913 FD 4 PET CE1 CAP -0.115000 12.0110 0 30914 FD 4 PET HE1 HP 0.115000 1.0080 0 30915 FD 4 PET CD2 CAP -0.115000 12.0110 0 30916 FD 4 PET HD2 HP 0.115000 1.0080 0 30917 FD 4 PET CE2 CAP -0.115000 12.0110 0 30918 FD 4 PET HE2 HP 0.115000 1.0080 0 30919 FD 4 PET CG CAP 0.100000 12.0110 0 30920 FD 4 PET C1 CL 0.630000 12.0110 0 30921 FD 4 PET O11 OBL -0.520000 15.9990 0 30922 FD 4 PET O12 OSL -0.340000 15.9990 0 30923 FD 4 PET C3 CTL2 -0.050000 12.0110 0 30924 FD 4 PET H31 HAL2 0.090000 1.0080 0 30925 FD 4 PET H32 HAL2 0.090000 1.0080 0 30926 FD 4 PET CZ CAP 0.100000 12.0110 0 30927 FD 4 PET C2 CL 0.630000 12.0110 0 30928 FD 4 PET O21 OBL -0.520000 15.9990 0 30929 FD 4 PET O22 OSL -0.340000 15.9990 0 30930 FD 4 PET C4 CTL2 -0.050000 12.0110 0 30931 FD 4 PET H41 HAL2 0.090000 1.0080 0 30932 FD 4 PET H42 HAL2 0.090000 1.0080 0 30933 FD 5 PET CD1 CAP -0.115000 12.0110 0 30934 FD 5 PET HD1 HP 0.115000 1.0080 0 30935 FD 5 PET CE1 CAP -0.115000 12.0110 0 30936 FD 5 PET HE1 HP 0.115000 1.0080 0 30937 FD 5 PET CD2 CAP -0.115000 12.0110 0 30938 FD 5 PET HD2 HP 0.115000 1.0080 0 30939 FD 5 PET CE2 CAP -0.115000 12.0110 0 30940 FD 5 PET HE2 HP 0.115000 1.0080 0 30941 FD 5 PET CG CAP 0.100000 12.0110 0 30942 FD 5 PET C1 CL 0.630000 12.0110 0 30943 FD 5 PET O11 OBL -0.520000 15.9990 0 30944 FD 5 PET O12 OSL -0.340000 15.9990 0 30945 FD 5 PET C3 CTL2 -0.050000 12.0110 0 30946 FD 5 PET H31 HAL2 0.090000 1.0080 0 30947 FD 5 PET H32 HAL2 0.090000 1.0080 0 30948 FD 5 PET CZ CAP 0.100000 12.0110 0 30949 FD 5 PET C2 CL 0.630000 12.0110 0 30950 FD 5 PET O21 OBL -0.520000 15.9990 0 30951 FD 5 PET O22 OSL -0.340000 15.9990 0 30952 FD 5 PET C4 CTL2 -0.050000 12.0110 0 30953 FD 5 PET H41 HAL2 0.090000 1.0080 0 30954 FD 5 PET H42 HAL2 0.090000 1.0080 0 30955 FD 6 PET CD1 CAP -0.115000 12.0110 0 30956 FD 6 PET HD1 HP 0.115000 1.0080 0 30957 FD 6 PET CE1 CAP -0.115000 12.0110 0 30958 FD 6 PET HE1 HP 0.115000 1.0080 0 30959 FD 6 PET CD2 CAP -0.115000 12.0110 0 30960 FD 6 PET HD2 HP 0.115000 1.0080 0 30961 FD 6 PET CE2 CAP -0.115000 12.0110 0 30962 FD 6 PET HE2 HP 0.115000 1.0080 0 30963 FD 6 PET CG CAP 0.100000 12.0110 0 30964 FD 6 PET C1 CL 0.630000 12.0110 0 30965 FD 6 PET O11 OBL -0.520000 15.9990 0 30966 FD 6 PET O12 OSL -0.340000 15.9990 0 30967 FD 6 PET C3 CTL2 -0.050000 12.0110 0 30968 FD 6 PET H31 HAL2 0.090000 1.0080 0 30969 FD 6 PET H32 HAL2 0.090000 1.0080 0 30970 FD 6 PET CZ CAP 0.100000 12.0110 0 30971 FD 6 PET C2 CL 0.630000 12.0110 0 30972 FD 6 PET O21 OBL -0.520000 15.9990 0 30973 FD 6 PET O22 OSL -0.340000 15.9990 0 30974 FD 6 PET C4 CTL2 -0.050000 12.0110 0 30975 FD 6 PET H41 HAL2 0.090000 1.0080 0 30976 FD 6 PET H42 HAL2 0.090000 1.0080 0 30977 FD 7 PET CD1 CAP -0.115000 12.0110 0 30978 FD 7 PET HD1 HP 0.115000 1.0080 0 30979 FD 7 PET CE1 CAP -0.115000 12.0110 0 30980 FD 7 PET HE1 HP 0.115000 1.0080 0 30981 FD 7 PET CD2 CAP -0.115000 12.0110 0 30982 FD 7 PET HD2 HP 0.115000 1.0080 0 30983 FD 7 PET CE2 CAP -0.115000 12.0110 0 30984 FD 7 PET HE2 HP 0.115000 1.0080 0 30985 FD 7 PET CG CAP 0.100000 12.0110 0 30986 FD 7 PET C1 CL 0.630000 12.0110 0 30987 FD 7 PET O11 OBL -0.520000 15.9990 0 30988 FD 7 PET O12 OSL -0.340000 15.9990 0 30989 FD 7 PET C3 CTL2 -0.050000 12.0110 0 30990 FD 7 PET H31 HAL2 0.090000 1.0080 0 30991 FD 7 PET H32 HAL2 0.090000 1.0080 0 30992 FD 7 PET CZ CAP 0.100000 12.0110 0 30993 FD 7 PET C2 CL 0.630000 12.0110 0 30994 FD 7 PET O21 OBL -0.520000 15.9990 0 30995 FD 7 PET O22 OSL -0.340000 15.9990 0 30996 FD 7 PET C4 CTL2 -0.050000 12.0110 0 30997 FD 7 PET H41 HAL2 0.090000 1.0080 0 30998 FD 7 PET H42 HAL2 0.090000 1.0080 0 30999 FD 8 PET CD1 CAP -0.115000 12.0110 0 31000 FD 8 PET HD1 HP 0.115000 1.0080 0 31001 FD 8 PET CE1 CAP -0.115000 12.0110 0 31002 FD 8 PET HE1 HP 0.115000 1.0080 0 31003 FD 8 PET CD2 CAP -0.115000 12.0110 0 31004 FD 8 PET HD2 HP 0.115000 1.0080 0 31005 FD 8 PET CE2 CAP -0.115000 12.0110 0 31006 FD 8 PET HE2 HP 0.115000 1.0080 0 31007 FD 8 PET CG CAP 0.100000 12.0110 0 31008 FD 8 PET C1 CL 0.630000 12.0110 0 31009 FD 8 PET O11 OBL -0.520000 15.9990 0 31010 FD 8 PET O12 OSL -0.340000 15.9990 0 31011 FD 8 PET C3 CTL2 -0.050000 12.0110 0 31012 FD 8 PET H31 HAL2 0.090000 1.0080 0 31013 FD 8 PET H32 HAL2 0.090000 1.0080 0 31014 FD 8 PET CZ CAP 0.100000 12.0110 0 31015 FD 8 PET C2 CL 0.630000 12.0110 0 31016 FD 8 PET O21 OBL -0.520000 15.9990 0 31017 FD 8 PET O22 OSL -0.340000 15.9990 0 31018 FD 8 PET C4 CTL2 -0.050000 12.0110 0 31019 FD 8 PET H41 HAL2 0.090000 1.0080 0 31020 FD 8 PET H42 HAL2 0.090000 1.0080 0 31021 FD 9 PET C1 CD 0.750000 12.0110 0 31022 FD 9 PET O11 OB -0.550000 15.9990 0 31023 FD 9 PET O12 OH1 -0.610000 15.9990 0 31024 FD 9 PET CG CAP -0.030000 12.0110 0 31025 FD 9 PET H12 H 0.440000 1.0080 0 31026 FD 9 PET CD1 CAP -0.115000 12.0110 0 31027 FD 9 PET HD1 HP 0.115000 1.0080 0 31028 FD 9 PET CE1 CAP -0.115000 12.0110 0 31029 FD 9 PET HE1 HP 0.115000 1.0080 0 31030 FD 9 PET CD2 CAP -0.115000 12.0110 0 31031 FD 9 PET HD2 HP 0.115000 1.0080 0 31032 FD 9 PET CE2 CAP -0.115000 12.0110 0 31033 FD 9 PET HE2 HP 0.115000 1.0080 0 31034 FD 9 PET CZ CAP 0.100000 12.0110 0 31035 FD 9 PET C2 CL 0.630000 12.0110 0 31036 FD 9 PET O21 OBL -0.520000 15.9990 0 31037 FD 9 PET O22 OSL -0.340000 15.9990 0 31038 FD 9 PET C4 CTL2 -0.050000 12.0110 0 31039 FD 9 PET H41 HAL2 0.090000 1.0080 0 31040 FD 9 PET H42 HAL2 0.090000 1.0080 0 31041 FE 1 PET C2 CD 0.750000 12.0110 0 31042 FE 1 PET O21 OB -0.550000 15.9990 0 31043 FE 1 PET O22 OH1 -0.610000 15.9990 0 31044 FE 1 PET CZ CAP -0.030000 12.0110 0 31045 FE 1 PET H22 H 0.440000 1.0080 0 31046 FE 1 PET CD1 CAP -0.115000 12.0110 0 31047 FE 1 PET HD1 HP 0.115000 1.0080 0 31048 FE 1 PET CE1 CAP -0.115000 12.0110 0 31049 FE 1 PET HE1 HP 0.115000 1.0080 0 31050 FE 1 PET CD2 CAP -0.115000 12.0110 0 31051 FE 1 PET HD2 HP 0.115000 1.0080 0 31052 FE 1 PET CE2 CAP -0.115000 12.0110 0 31053 FE 1 PET HE2 HP 0.115000 1.0080 0 31054 FE 1 PET CG CAP 0.100000 12.0110 0 31055 FE 1 PET C1 CL 0.630000 12.0110 0 31056 FE 1 PET O11 OBL -0.520000 15.9990 0 31057 FE 1 PET O12 OSL -0.340000 15.9990 0 31058 FE 1 PET C3 CTL2 -0.050000 12.0110 0 31059 FE 1 PET H31 HAL2 0.090000 1.0080 0 31060 FE 1 PET H32 HAL2 0.090000 1.0080 0 31061 FE 2 PET CD1 CAP -0.115000 12.0110 0 31062 FE 2 PET HD1 HP 0.115000 1.0080 0 31063 FE 2 PET CE1 CAP -0.115000 12.0110 0 31064 FE 2 PET HE1 HP 0.115000 1.0080 0 31065 FE 2 PET CD2 CAP -0.115000 12.0110 0 31066 FE 2 PET HD2 HP 0.115000 1.0080 0 31067 FE 2 PET CE2 CAP -0.115000 12.0110 0 31068 FE 2 PET HE2 HP 0.115000 1.0080 0 31069 FE 2 PET CG CAP 0.100000 12.0110 0 31070 FE 2 PET C1 CL 0.630000 12.0110 0 31071 FE 2 PET O11 OBL -0.520000 15.9990 0 31072 FE 2 PET O12 OSL -0.340000 15.9990 0 31073 FE 2 PET C3 CTL2 -0.050000 12.0110 0 31074 FE 2 PET H31 HAL2 0.090000 1.0080 0 31075 FE 2 PET H32 HAL2 0.090000 1.0080 0 31076 FE 2 PET CZ CAP 0.100000 12.0110 0 31077 FE 2 PET C2 CL 0.630000 12.0110 0 31078 FE 2 PET O21 OBL -0.520000 15.9990 0 31079 FE 2 PET O22 OSL -0.340000 15.9990 0 31080 FE 2 PET C4 CTL2 -0.050000 12.0110 0 31081 FE 2 PET H41 HAL2 0.090000 1.0080 0 31082 FE 2 PET H42 HAL2 0.090000 1.0080 0 31083 FE 3 PET CD1 CAP -0.115000 12.0110 0 31084 FE 3 PET HD1 HP 0.115000 1.0080 0 31085 FE 3 PET CE1 CAP -0.115000 12.0110 0 31086 FE 3 PET HE1 HP 0.115000 1.0080 0 31087 FE 3 PET CD2 CAP -0.115000 12.0110 0 31088 FE 3 PET HD2 HP 0.115000 1.0080 0 31089 FE 3 PET CE2 CAP -0.115000 12.0110 0 31090 FE 3 PET HE2 HP 0.115000 1.0080 0 31091 FE 3 PET CG CAP 0.100000 12.0110 0 31092 FE 3 PET C1 CL 0.630000 12.0110 0 31093 FE 3 PET O11 OBL -0.520000 15.9990 0 31094 FE 3 PET O12 OSL -0.340000 15.9990 0 31095 FE 3 PET C3 CTL2 -0.050000 12.0110 0 31096 FE 3 PET H31 HAL2 0.090000 1.0080 0 31097 FE 3 PET H32 HAL2 0.090000 1.0080 0 31098 FE 3 PET CZ CAP 0.100000 12.0110 0 31099 FE 3 PET C2 CL 0.630000 12.0110 0 31100 FE 3 PET O21 OBL -0.520000 15.9990 0 31101 FE 3 PET O22 OSL -0.340000 15.9990 0 31102 FE 3 PET C4 CTL2 -0.050000 12.0110 0 31103 FE 3 PET H41 HAL2 0.090000 1.0080 0 31104 FE 3 PET H42 HAL2 0.090000 1.0080 0 31105 FE 4 PET CD1 CAP -0.115000 12.0110 0 31106 FE 4 PET HD1 HP 0.115000 1.0080 0 31107 FE 4 PET CE1 CAP -0.115000 12.0110 0 31108 FE 4 PET HE1 HP 0.115000 1.0080 0 31109 FE 4 PET CD2 CAP -0.115000 12.0110 0 31110 FE 4 PET HD2 HP 0.115000 1.0080 0 31111 FE 4 PET CE2 CAP -0.115000 12.0110 0 31112 FE 4 PET HE2 HP 0.115000 1.0080 0 31113 FE 4 PET CG CAP 0.100000 12.0110 0 31114 FE 4 PET C1 CL 0.630000 12.0110 0 31115 FE 4 PET O11 OBL -0.520000 15.9990 0 31116 FE 4 PET O12 OSL -0.340000 15.9990 0 31117 FE 4 PET C3 CTL2 -0.050000 12.0110 0 31118 FE 4 PET H31 HAL2 0.090000 1.0080 0 31119 FE 4 PET H32 HAL2 0.090000 1.0080 0 31120 FE 4 PET CZ CAP 0.100000 12.0110 0 31121 FE 4 PET C2 CL 0.630000 12.0110 0 31122 FE 4 PET O21 OBL -0.520000 15.9990 0 31123 FE 4 PET O22 OSL -0.340000 15.9990 0 31124 FE 4 PET C4 CTL2 -0.050000 12.0110 0 31125 FE 4 PET H41 HAL2 0.090000 1.0080 0 31126 FE 4 PET H42 HAL2 0.090000 1.0080 0 31127 FE 5 PET CD1 CAP -0.115000 12.0110 0 31128 FE 5 PET HD1 HP 0.115000 1.0080 0 31129 FE 5 PET CE1 CAP -0.115000 12.0110 0 31130 FE 5 PET HE1 HP 0.115000 1.0080 0 31131 FE 5 PET CD2 CAP -0.115000 12.0110 0 31132 FE 5 PET HD2 HP 0.115000 1.0080 0 31133 FE 5 PET CE2 CAP -0.115000 12.0110 0 31134 FE 5 PET HE2 HP 0.115000 1.0080 0 31135 FE 5 PET CG CAP 0.100000 12.0110 0 31136 FE 5 PET C1 CL 0.630000 12.0110 0 31137 FE 5 PET O11 OBL -0.520000 15.9990 0 31138 FE 5 PET O12 OSL -0.340000 15.9990 0 31139 FE 5 PET C3 CTL2 -0.050000 12.0110 0 31140 FE 5 PET H31 HAL2 0.090000 1.0080 0 31141 FE 5 PET H32 HAL2 0.090000 1.0080 0 31142 FE 5 PET CZ CAP 0.100000 12.0110 0 31143 FE 5 PET C2 CL 0.630000 12.0110 0 31144 FE 5 PET O21 OBL -0.520000 15.9990 0 31145 FE 5 PET O22 OSL -0.340000 15.9990 0 31146 FE 5 PET C4 CTL2 -0.050000 12.0110 0 31147 FE 5 PET H41 HAL2 0.090000 1.0080 0 31148 FE 5 PET H42 HAL2 0.090000 1.0080 0 31149 FE 6 PET CD1 CAP -0.115000 12.0110 0 31150 FE 6 PET HD1 HP 0.115000 1.0080 0 31151 FE 6 PET CE1 CAP -0.115000 12.0110 0 31152 FE 6 PET HE1 HP 0.115000 1.0080 0 31153 FE 6 PET CD2 CAP -0.115000 12.0110 0 31154 FE 6 PET HD2 HP 0.115000 1.0080 0 31155 FE 6 PET CE2 CAP -0.115000 12.0110 0 31156 FE 6 PET HE2 HP 0.115000 1.0080 0 31157 FE 6 PET CG CAP 0.100000 12.0110 0 31158 FE 6 PET C1 CL 0.630000 12.0110 0 31159 FE 6 PET O11 OBL -0.520000 15.9990 0 31160 FE 6 PET O12 OSL -0.340000 15.9990 0 31161 FE 6 PET C3 CTL2 -0.050000 12.0110 0 31162 FE 6 PET H31 HAL2 0.090000 1.0080 0 31163 FE 6 PET H32 HAL2 0.090000 1.0080 0 31164 FE 6 PET CZ CAP 0.100000 12.0110 0 31165 FE 6 PET C2 CL 0.630000 12.0110 0 31166 FE 6 PET O21 OBL -0.520000 15.9990 0 31167 FE 6 PET O22 OSL -0.340000 15.9990 0 31168 FE 6 PET C4 CTL2 -0.050000 12.0110 0 31169 FE 6 PET H41 HAL2 0.090000 1.0080 0 31170 FE 6 PET H42 HAL2 0.090000 1.0080 0 31171 FE 7 PET CD1 CAP -0.115000 12.0110 0 31172 FE 7 PET HD1 HP 0.115000 1.0080 0 31173 FE 7 PET CE1 CAP -0.115000 12.0110 0 31174 FE 7 PET HE1 HP 0.115000 1.0080 0 31175 FE 7 PET CD2 CAP -0.115000 12.0110 0 31176 FE 7 PET HD2 HP 0.115000 1.0080 0 31177 FE 7 PET CE2 CAP -0.115000 12.0110 0 31178 FE 7 PET HE2 HP 0.115000 1.0080 0 31179 FE 7 PET CG CAP 0.100000 12.0110 0 31180 FE 7 PET C1 CL 0.630000 12.0110 0 31181 FE 7 PET O11 OBL -0.520000 15.9990 0 31182 FE 7 PET O12 OSL -0.340000 15.9990 0 31183 FE 7 PET C3 CTL2 -0.050000 12.0110 0 31184 FE 7 PET H31 HAL2 0.090000 1.0080 0 31185 FE 7 PET H32 HAL2 0.090000 1.0080 0 31186 FE 7 PET CZ CAP 0.100000 12.0110 0 31187 FE 7 PET C2 CL 0.630000 12.0110 0 31188 FE 7 PET O21 OBL -0.520000 15.9990 0 31189 FE 7 PET O22 OSL -0.340000 15.9990 0 31190 FE 7 PET C4 CTL2 -0.050000 12.0110 0 31191 FE 7 PET H41 HAL2 0.090000 1.0080 0 31192 FE 7 PET H42 HAL2 0.090000 1.0080 0 31193 FE 8 PET CD1 CAP -0.115000 12.0110 0 31194 FE 8 PET HD1 HP 0.115000 1.0080 0 31195 FE 8 PET CE1 CAP -0.115000 12.0110 0 31196 FE 8 PET HE1 HP 0.115000 1.0080 0 31197 FE 8 PET CD2 CAP -0.115000 12.0110 0 31198 FE 8 PET HD2 HP 0.115000 1.0080 0 31199 FE 8 PET CE2 CAP -0.115000 12.0110 0 31200 FE 8 PET HE2 HP 0.115000 1.0080 0 31201 FE 8 PET CG CAP 0.100000 12.0110 0 31202 FE 8 PET C1 CL 0.630000 12.0110 0 31203 FE 8 PET O11 OBL -0.520000 15.9990 0 31204 FE 8 PET O12 OSL -0.340000 15.9990 0 31205 FE 8 PET C3 CTL2 -0.050000 12.0110 0 31206 FE 8 PET H31 HAL2 0.090000 1.0080 0 31207 FE 8 PET H32 HAL2 0.090000 1.0080 0 31208 FE 8 PET CZ CAP 0.100000 12.0110 0 31209 FE 8 PET C2 CL 0.630000 12.0110 0 31210 FE 8 PET O21 OBL -0.520000 15.9990 0 31211 FE 8 PET O22 OSL -0.340000 15.9990 0 31212 FE 8 PET C4 CTL2 -0.050000 12.0110 0 31213 FE 8 PET H41 HAL2 0.090000 1.0080 0 31214 FE 8 PET H42 HAL2 0.090000 1.0080 0 31215 FE 9 PET C1 CD 0.750000 12.0110 0 31216 FE 9 PET O11 OB -0.550000 15.9990 0 31217 FE 9 PET O12 OH1 -0.610000 15.9990 0 31218 FE 9 PET CG CAP -0.030000 12.0110 0 31219 FE 9 PET H12 H 0.440000 1.0080 0 31220 FE 9 PET CD1 CAP -0.115000 12.0110 0 31221 FE 9 PET HD1 HP 0.115000 1.0080 0 31222 FE 9 PET CE1 CAP -0.115000 12.0110 0 31223 FE 9 PET HE1 HP 0.115000 1.0080 0 31224 FE 9 PET CD2 CAP -0.115000 12.0110 0 31225 FE 9 PET HD2 HP 0.115000 1.0080 0 31226 FE 9 PET CE2 CAP -0.115000 12.0110 0 31227 FE 9 PET HE2 HP 0.115000 1.0080 0 31228 FE 9 PET CZ CAP 0.100000 12.0110 0 31229 FE 9 PET C2 CL 0.630000 12.0110 0 31230 FE 9 PET O21 OBL -0.520000 15.9990 0 31231 FE 9 PET O22 OSL -0.340000 15.9990 0 31232 FE 9 PET C4 CTL2 -0.050000 12.0110 0 31233 FE 9 PET H41 HAL2 0.090000 1.0080 0 31234 FE 9 PET H42 HAL2 0.090000 1.0080 0 31235 FF 1 PET C2 CD 0.750000 12.0110 0 31236 FF 1 PET O21 OB -0.550000 15.9990 0 31237 FF 1 PET O22 OH1 -0.610000 15.9990 0 31238 FF 1 PET CZ CAP -0.030000 12.0110 0 31239 FF 1 PET H22 H 0.440000 1.0080 0 31240 FF 1 PET CD1 CAP -0.115000 12.0110 0 31241 FF 1 PET HD1 HP 0.115000 1.0080 0 31242 FF 1 PET CE1 CAP -0.115000 12.0110 0 31243 FF 1 PET HE1 HP 0.115000 1.0080 0 31244 FF 1 PET CD2 CAP -0.115000 12.0110 0 31245 FF 1 PET HD2 HP 0.115000 1.0080 0 31246 FF 1 PET CE2 CAP -0.115000 12.0110 0 31247 FF 1 PET HE2 HP 0.115000 1.0080 0 31248 FF 1 PET CG CAP 0.100000 12.0110 0 31249 FF 1 PET C1 CL 0.630000 12.0110 0 31250 FF 1 PET O11 OBL -0.520000 15.9990 0 31251 FF 1 PET O12 OSL -0.340000 15.9990 0 31252 FF 1 PET C3 CTL2 -0.050000 12.0110 0 31253 FF 1 PET H31 HAL2 0.090000 1.0080 0 31254 FF 1 PET H32 HAL2 0.090000 1.0080 0 31255 FF 2 PET CD1 CAP -0.115000 12.0110 0 31256 FF 2 PET HD1 HP 0.115000 1.0080 0 31257 FF 2 PET CE1 CAP -0.115000 12.0110 0 31258 FF 2 PET HE1 HP 0.115000 1.0080 0 31259 FF 2 PET CD2 CAP -0.115000 12.0110 0 31260 FF 2 PET HD2 HP 0.115000 1.0080 0 31261 FF 2 PET CE2 CAP -0.115000 12.0110 0 31262 FF 2 PET HE2 HP 0.115000 1.0080 0 31263 FF 2 PET CG CAP 0.100000 12.0110 0 31264 FF 2 PET C1 CL 0.630000 12.0110 0 31265 FF 2 PET O11 OBL -0.520000 15.9990 0 31266 FF 2 PET O12 OSL -0.340000 15.9990 0 31267 FF 2 PET C3 CTL2 -0.050000 12.0110 0 31268 FF 2 PET H31 HAL2 0.090000 1.0080 0 31269 FF 2 PET H32 HAL2 0.090000 1.0080 0 31270 FF 2 PET CZ CAP 0.100000 12.0110 0 31271 FF 2 PET C2 CL 0.630000 12.0110 0 31272 FF 2 PET O21 OBL -0.520000 15.9990 0 31273 FF 2 PET O22 OSL -0.340000 15.9990 0 31274 FF 2 PET C4 CTL2 -0.050000 12.0110 0 31275 FF 2 PET H41 HAL2 0.090000 1.0080 0 31276 FF 2 PET H42 HAL2 0.090000 1.0080 0 31277 FF 3 PET CD1 CAP -0.115000 12.0110 0 31278 FF 3 PET HD1 HP 0.115000 1.0080 0 31279 FF 3 PET CE1 CAP -0.115000 12.0110 0 31280 FF 3 PET HE1 HP 0.115000 1.0080 0 31281 FF 3 PET CD2 CAP -0.115000 12.0110 0 31282 FF 3 PET HD2 HP 0.115000 1.0080 0 31283 FF 3 PET CE2 CAP -0.115000 12.0110 0 31284 FF 3 PET HE2 HP 0.115000 1.0080 0 31285 FF 3 PET CG CAP 0.100000 12.0110 0 31286 FF 3 PET C1 CL 0.630000 12.0110 0 31287 FF 3 PET O11 OBL -0.520000 15.9990 0 31288 FF 3 PET O12 OSL -0.340000 15.9990 0 31289 FF 3 PET C3 CTL2 -0.050000 12.0110 0 31290 FF 3 PET H31 HAL2 0.090000 1.0080 0 31291 FF 3 PET H32 HAL2 0.090000 1.0080 0 31292 FF 3 PET CZ CAP 0.100000 12.0110 0 31293 FF 3 PET C2 CL 0.630000 12.0110 0 31294 FF 3 PET O21 OBL -0.520000 15.9990 0 31295 FF 3 PET O22 OSL -0.340000 15.9990 0 31296 FF 3 PET C4 CTL2 -0.050000 12.0110 0 31297 FF 3 PET H41 HAL2 0.090000 1.0080 0 31298 FF 3 PET H42 HAL2 0.090000 1.0080 0 31299 FF 4 PET CD1 CAP -0.115000 12.0110 0 31300 FF 4 PET HD1 HP 0.115000 1.0080 0 31301 FF 4 PET CE1 CAP -0.115000 12.0110 0 31302 FF 4 PET HE1 HP 0.115000 1.0080 0 31303 FF 4 PET CD2 CAP -0.115000 12.0110 0 31304 FF 4 PET HD2 HP 0.115000 1.0080 0 31305 FF 4 PET CE2 CAP -0.115000 12.0110 0 31306 FF 4 PET HE2 HP 0.115000 1.0080 0 31307 FF 4 PET CG CAP 0.100000 12.0110 0 31308 FF 4 PET C1 CL 0.630000 12.0110 0 31309 FF 4 PET O11 OBL -0.520000 15.9990 0 31310 FF 4 PET O12 OSL -0.340000 15.9990 0 31311 FF 4 PET C3 CTL2 -0.050000 12.0110 0 31312 FF 4 PET H31 HAL2 0.090000 1.0080 0 31313 FF 4 PET H32 HAL2 0.090000 1.0080 0 31314 FF 4 PET CZ CAP 0.100000 12.0110 0 31315 FF 4 PET C2 CL 0.630000 12.0110 0 31316 FF 4 PET O21 OBL -0.520000 15.9990 0 31317 FF 4 PET O22 OSL -0.340000 15.9990 0 31318 FF 4 PET C4 CTL2 -0.050000 12.0110 0 31319 FF 4 PET H41 HAL2 0.090000 1.0080 0 31320 FF 4 PET H42 HAL2 0.090000 1.0080 0 31321 FF 5 PET CD1 CAP -0.115000 12.0110 0 31322 FF 5 PET HD1 HP 0.115000 1.0080 0 31323 FF 5 PET CE1 CAP -0.115000 12.0110 0 31324 FF 5 PET HE1 HP 0.115000 1.0080 0 31325 FF 5 PET CD2 CAP -0.115000 12.0110 0 31326 FF 5 PET HD2 HP 0.115000 1.0080 0 31327 FF 5 PET CE2 CAP -0.115000 12.0110 0 31328 FF 5 PET HE2 HP 0.115000 1.0080 0 31329 FF 5 PET CG CAP 0.100000 12.0110 0 31330 FF 5 PET C1 CL 0.630000 12.0110 0 31331 FF 5 PET O11 OBL -0.520000 15.9990 0 31332 FF 5 PET O12 OSL -0.340000 15.9990 0 31333 FF 5 PET C3 CTL2 -0.050000 12.0110 0 31334 FF 5 PET H31 HAL2 0.090000 1.0080 0 31335 FF 5 PET H32 HAL2 0.090000 1.0080 0 31336 FF 5 PET CZ CAP 0.100000 12.0110 0 31337 FF 5 PET C2 CL 0.630000 12.0110 0 31338 FF 5 PET O21 OBL -0.520000 15.9990 0 31339 FF 5 PET O22 OSL -0.340000 15.9990 0 31340 FF 5 PET C4 CTL2 -0.050000 12.0110 0 31341 FF 5 PET H41 HAL2 0.090000 1.0080 0 31342 FF 5 PET H42 HAL2 0.090000 1.0080 0 31343 FF 6 PET CD1 CAP -0.115000 12.0110 0 31344 FF 6 PET HD1 HP 0.115000 1.0080 0 31345 FF 6 PET CE1 CAP -0.115000 12.0110 0 31346 FF 6 PET HE1 HP 0.115000 1.0080 0 31347 FF 6 PET CD2 CAP -0.115000 12.0110 0 31348 FF 6 PET HD2 HP 0.115000 1.0080 0 31349 FF 6 PET CE2 CAP -0.115000 12.0110 0 31350 FF 6 PET HE2 HP 0.115000 1.0080 0 31351 FF 6 PET CG CAP 0.100000 12.0110 0 31352 FF 6 PET C1 CL 0.630000 12.0110 0 31353 FF 6 PET O11 OBL -0.520000 15.9990 0 31354 FF 6 PET O12 OSL -0.340000 15.9990 0 31355 FF 6 PET C3 CTL2 -0.050000 12.0110 0 31356 FF 6 PET H31 HAL2 0.090000 1.0080 0 31357 FF 6 PET H32 HAL2 0.090000 1.0080 0 31358 FF 6 PET CZ CAP 0.100000 12.0110 0 31359 FF 6 PET C2 CL 0.630000 12.0110 0 31360 FF 6 PET O21 OBL -0.520000 15.9990 0 31361 FF 6 PET O22 OSL -0.340000 15.9990 0 31362 FF 6 PET C4 CTL2 -0.050000 12.0110 0 31363 FF 6 PET H41 HAL2 0.090000 1.0080 0 31364 FF 6 PET H42 HAL2 0.090000 1.0080 0 31365 FF 7 PET CD1 CAP -0.115000 12.0110 0 31366 FF 7 PET HD1 HP 0.115000 1.0080 0 31367 FF 7 PET CE1 CAP -0.115000 12.0110 0 31368 FF 7 PET HE1 HP 0.115000 1.0080 0 31369 FF 7 PET CD2 CAP -0.115000 12.0110 0 31370 FF 7 PET HD2 HP 0.115000 1.0080 0 31371 FF 7 PET CE2 CAP -0.115000 12.0110 0 31372 FF 7 PET HE2 HP 0.115000 1.0080 0 31373 FF 7 PET CG CAP 0.100000 12.0110 0 31374 FF 7 PET C1 CL 0.630000 12.0110 0 31375 FF 7 PET O11 OBL -0.520000 15.9990 0 31376 FF 7 PET O12 OSL -0.340000 15.9990 0 31377 FF 7 PET C3 CTL2 -0.050000 12.0110 0 31378 FF 7 PET H31 HAL2 0.090000 1.0080 0 31379 FF 7 PET H32 HAL2 0.090000 1.0080 0 31380 FF 7 PET CZ CAP 0.100000 12.0110 0 31381 FF 7 PET C2 CL 0.630000 12.0110 0 31382 FF 7 PET O21 OBL -0.520000 15.9990 0 31383 FF 7 PET O22 OSL -0.340000 15.9990 0 31384 FF 7 PET C4 CTL2 -0.050000 12.0110 0 31385 FF 7 PET H41 HAL2 0.090000 1.0080 0 31386 FF 7 PET H42 HAL2 0.090000 1.0080 0 31387 FF 8 PET CD1 CAP -0.115000 12.0110 0 31388 FF 8 PET HD1 HP 0.115000 1.0080 0 31389 FF 8 PET CE1 CAP -0.115000 12.0110 0 31390 FF 8 PET HE1 HP 0.115000 1.0080 0 31391 FF 8 PET CD2 CAP -0.115000 12.0110 0 31392 FF 8 PET HD2 HP 0.115000 1.0080 0 31393 FF 8 PET CE2 CAP -0.115000 12.0110 0 31394 FF 8 PET HE2 HP 0.115000 1.0080 0 31395 FF 8 PET CG CAP 0.100000 12.0110 0 31396 FF 8 PET C1 CL 0.630000 12.0110 0 31397 FF 8 PET O11 OBL -0.520000 15.9990 0 31398 FF 8 PET O12 OSL -0.340000 15.9990 0 31399 FF 8 PET C3 CTL2 -0.050000 12.0110 0 31400 FF 8 PET H31 HAL2 0.090000 1.0080 0 31401 FF 8 PET H32 HAL2 0.090000 1.0080 0 31402 FF 8 PET CZ CAP 0.100000 12.0110 0 31403 FF 8 PET C2 CL 0.630000 12.0110 0 31404 FF 8 PET O21 OBL -0.520000 15.9990 0 31405 FF 8 PET O22 OSL -0.340000 15.9990 0 31406 FF 8 PET C4 CTL2 -0.050000 12.0110 0 31407 FF 8 PET H41 HAL2 0.090000 1.0080 0 31408 FF 8 PET H42 HAL2 0.090000 1.0080 0 31409 FF 9 PET C1 CD 0.750000 12.0110 0 31410 FF 9 PET O11 OB -0.550000 15.9990 0 31411 FF 9 PET O12 OH1 -0.610000 15.9990 0 31412 FF 9 PET CG CAP -0.030000 12.0110 0 31413 FF 9 PET H12 H 0.440000 1.0080 0 31414 FF 9 PET CD1 CAP -0.115000 12.0110 0 31415 FF 9 PET HD1 HP 0.115000 1.0080 0 31416 FF 9 PET CE1 CAP -0.115000 12.0110 0 31417 FF 9 PET HE1 HP 0.115000 1.0080 0 31418 FF 9 PET CD2 CAP -0.115000 12.0110 0 31419 FF 9 PET HD2 HP 0.115000 1.0080 0 31420 FF 9 PET CE2 CAP -0.115000 12.0110 0 31421 FF 9 PET HE2 HP 0.115000 1.0080 0 31422 FF 9 PET CZ CAP 0.100000 12.0110 0 31423 FF 9 PET C2 CL 0.630000 12.0110 0 31424 FF 9 PET O21 OBL -0.520000 15.9990 0 31425 FF 9 PET O22 OSL -0.340000 15.9990 0 31426 FF 9 PET C4 CTL2 -0.050000 12.0110 0 31427 FF 9 PET H41 HAL2 0.090000 1.0080 0 31428 FF 9 PET H42 HAL2 0.090000 1.0080 0 31429 FG 1 PET C2 CD 0.750000 12.0110 0 31430 FG 1 PET O21 OB -0.550000 15.9990 0 31431 FG 1 PET O22 OH1 -0.610000 15.9990 0 31432 FG 1 PET CZ CAP -0.030000 12.0110 0 31433 FG 1 PET H22 H 0.440000 1.0080 0 31434 FG 1 PET CD1 CAP -0.115000 12.0110 0 31435 FG 1 PET HD1 HP 0.115000 1.0080 0 31436 FG 1 PET CE1 CAP -0.115000 12.0110 0 31437 FG 1 PET HE1 HP 0.115000 1.0080 0 31438 FG 1 PET CD2 CAP -0.115000 12.0110 0 31439 FG 1 PET HD2 HP 0.115000 1.0080 0 31440 FG 1 PET CE2 CAP -0.115000 12.0110 0 31441 FG 1 PET HE2 HP 0.115000 1.0080 0 31442 FG 1 PET CG CAP 0.100000 12.0110 0 31443 FG 1 PET C1 CL 0.630000 12.0110 0 31444 FG 1 PET O11 OBL -0.520000 15.9990 0 31445 FG 1 PET O12 OSL -0.340000 15.9990 0 31446 FG 1 PET C3 CTL2 -0.050000 12.0110 0 31447 FG 1 PET H31 HAL2 0.090000 1.0080 0 31448 FG 1 PET H32 HAL2 0.090000 1.0080 0 31449 FG 2 PET CD1 CAP -0.115000 12.0110 0 31450 FG 2 PET HD1 HP 0.115000 1.0080 0 31451 FG 2 PET CE1 CAP -0.115000 12.0110 0 31452 FG 2 PET HE1 HP 0.115000 1.0080 0 31453 FG 2 PET CD2 CAP -0.115000 12.0110 0 31454 FG 2 PET HD2 HP 0.115000 1.0080 0 31455 FG 2 PET CE2 CAP -0.115000 12.0110 0 31456 FG 2 PET HE2 HP 0.115000 1.0080 0 31457 FG 2 PET CG CAP 0.100000 12.0110 0 31458 FG 2 PET C1 CL 0.630000 12.0110 0 31459 FG 2 PET O11 OBL -0.520000 15.9990 0 31460 FG 2 PET O12 OSL -0.340000 15.9990 0 31461 FG 2 PET C3 CTL2 -0.050000 12.0110 0 31462 FG 2 PET H31 HAL2 0.090000 1.0080 0 31463 FG 2 PET H32 HAL2 0.090000 1.0080 0 31464 FG 2 PET CZ CAP 0.100000 12.0110 0 31465 FG 2 PET C2 CL 0.630000 12.0110 0 31466 FG 2 PET O21 OBL -0.520000 15.9990 0 31467 FG 2 PET O22 OSL -0.340000 15.9990 0 31468 FG 2 PET C4 CTL2 -0.050000 12.0110 0 31469 FG 2 PET H41 HAL2 0.090000 1.0080 0 31470 FG 2 PET H42 HAL2 0.090000 1.0080 0 31471 FG 3 PET CD1 CAP -0.115000 12.0110 0 31472 FG 3 PET HD1 HP 0.115000 1.0080 0 31473 FG 3 PET CE1 CAP -0.115000 12.0110 0 31474 FG 3 PET HE1 HP 0.115000 1.0080 0 31475 FG 3 PET CD2 CAP -0.115000 12.0110 0 31476 FG 3 PET HD2 HP 0.115000 1.0080 0 31477 FG 3 PET CE2 CAP -0.115000 12.0110 0 31478 FG 3 PET HE2 HP 0.115000 1.0080 0 31479 FG 3 PET CG CAP 0.100000 12.0110 0 31480 FG 3 PET C1 CL 0.630000 12.0110 0 31481 FG 3 PET O11 OBL -0.520000 15.9990 0 31482 FG 3 PET O12 OSL -0.340000 15.9990 0 31483 FG 3 PET C3 CTL2 -0.050000 12.0110 0 31484 FG 3 PET H31 HAL2 0.090000 1.0080 0 31485 FG 3 PET H32 HAL2 0.090000 1.0080 0 31486 FG 3 PET CZ CAP 0.100000 12.0110 0 31487 FG 3 PET C2 CL 0.630000 12.0110 0 31488 FG 3 PET O21 OBL -0.520000 15.9990 0 31489 FG 3 PET O22 OSL -0.340000 15.9990 0 31490 FG 3 PET C4 CTL2 -0.050000 12.0110 0 31491 FG 3 PET H41 HAL2 0.090000 1.0080 0 31492 FG 3 PET H42 HAL2 0.090000 1.0080 0 31493 FG 4 PET CD1 CAP -0.115000 12.0110 0 31494 FG 4 PET HD1 HP 0.115000 1.0080 0 31495 FG 4 PET CE1 CAP -0.115000 12.0110 0 31496 FG 4 PET HE1 HP 0.115000 1.0080 0 31497 FG 4 PET CD2 CAP -0.115000 12.0110 0 31498 FG 4 PET HD2 HP 0.115000 1.0080 0 31499 FG 4 PET CE2 CAP -0.115000 12.0110 0 31500 FG 4 PET HE2 HP 0.115000 1.0080 0 31501 FG 4 PET CG CAP 0.100000 12.0110 0 31502 FG 4 PET C1 CL 0.630000 12.0110 0 31503 FG 4 PET O11 OBL -0.520000 15.9990 0 31504 FG 4 PET O12 OSL -0.340000 15.9990 0 31505 FG 4 PET C3 CTL2 -0.050000 12.0110 0 31506 FG 4 PET H31 HAL2 0.090000 1.0080 0 31507 FG 4 PET H32 HAL2 0.090000 1.0080 0 31508 FG 4 PET CZ CAP 0.100000 12.0110 0 31509 FG 4 PET C2 CL 0.630000 12.0110 0 31510 FG 4 PET O21 OBL -0.520000 15.9990 0 31511 FG 4 PET O22 OSL -0.340000 15.9990 0 31512 FG 4 PET C4 CTL2 -0.050000 12.0110 0 31513 FG 4 PET H41 HAL2 0.090000 1.0080 0 31514 FG 4 PET H42 HAL2 0.090000 1.0080 0 31515 FG 5 PET CD1 CAP -0.115000 12.0110 0 31516 FG 5 PET HD1 HP 0.115000 1.0080 0 31517 FG 5 PET CE1 CAP -0.115000 12.0110 0 31518 FG 5 PET HE1 HP 0.115000 1.0080 0 31519 FG 5 PET CD2 CAP -0.115000 12.0110 0 31520 FG 5 PET HD2 HP 0.115000 1.0080 0 31521 FG 5 PET CE2 CAP -0.115000 12.0110 0 31522 FG 5 PET HE2 HP 0.115000 1.0080 0 31523 FG 5 PET CG CAP 0.100000 12.0110 0 31524 FG 5 PET C1 CL 0.630000 12.0110 0 31525 FG 5 PET O11 OBL -0.520000 15.9990 0 31526 FG 5 PET O12 OSL -0.340000 15.9990 0 31527 FG 5 PET C3 CTL2 -0.050000 12.0110 0 31528 FG 5 PET H31 HAL2 0.090000 1.0080 0 31529 FG 5 PET H32 HAL2 0.090000 1.0080 0 31530 FG 5 PET CZ CAP 0.100000 12.0110 0 31531 FG 5 PET C2 CL 0.630000 12.0110 0 31532 FG 5 PET O21 OBL -0.520000 15.9990 0 31533 FG 5 PET O22 OSL -0.340000 15.9990 0 31534 FG 5 PET C4 CTL2 -0.050000 12.0110 0 31535 FG 5 PET H41 HAL2 0.090000 1.0080 0 31536 FG 5 PET H42 HAL2 0.090000 1.0080 0 31537 FG 6 PET CD1 CAP -0.115000 12.0110 0 31538 FG 6 PET HD1 HP 0.115000 1.0080 0 31539 FG 6 PET CE1 CAP -0.115000 12.0110 0 31540 FG 6 PET HE1 HP 0.115000 1.0080 0 31541 FG 6 PET CD2 CAP -0.115000 12.0110 0 31542 FG 6 PET HD2 HP 0.115000 1.0080 0 31543 FG 6 PET CE2 CAP -0.115000 12.0110 0 31544 FG 6 PET HE2 HP 0.115000 1.0080 0 31545 FG 6 PET CG CAP 0.100000 12.0110 0 31546 FG 6 PET C1 CL 0.630000 12.0110 0 31547 FG 6 PET O11 OBL -0.520000 15.9990 0 31548 FG 6 PET O12 OSL -0.340000 15.9990 0 31549 FG 6 PET C3 CTL2 -0.050000 12.0110 0 31550 FG 6 PET H31 HAL2 0.090000 1.0080 0 31551 FG 6 PET H32 HAL2 0.090000 1.0080 0 31552 FG 6 PET CZ CAP 0.100000 12.0110 0 31553 FG 6 PET C2 CL 0.630000 12.0110 0 31554 FG 6 PET O21 OBL -0.520000 15.9990 0 31555 FG 6 PET O22 OSL -0.340000 15.9990 0 31556 FG 6 PET C4 CTL2 -0.050000 12.0110 0 31557 FG 6 PET H41 HAL2 0.090000 1.0080 0 31558 FG 6 PET H42 HAL2 0.090000 1.0080 0 31559 FG 7 PET CD1 CAP -0.115000 12.0110 0 31560 FG 7 PET HD1 HP 0.115000 1.0080 0 31561 FG 7 PET CE1 CAP -0.115000 12.0110 0 31562 FG 7 PET HE1 HP 0.115000 1.0080 0 31563 FG 7 PET CD2 CAP -0.115000 12.0110 0 31564 FG 7 PET HD2 HP 0.115000 1.0080 0 31565 FG 7 PET CE2 CAP -0.115000 12.0110 0 31566 FG 7 PET HE2 HP 0.115000 1.0080 0 31567 FG 7 PET CG CAP 0.100000 12.0110 0 31568 FG 7 PET C1 CL 0.630000 12.0110 0 31569 FG 7 PET O11 OBL -0.520000 15.9990 0 31570 FG 7 PET O12 OSL -0.340000 15.9990 0 31571 FG 7 PET C3 CTL2 -0.050000 12.0110 0 31572 FG 7 PET H31 HAL2 0.090000 1.0080 0 31573 FG 7 PET H32 HAL2 0.090000 1.0080 0 31574 FG 7 PET CZ CAP 0.100000 12.0110 0 31575 FG 7 PET C2 CL 0.630000 12.0110 0 31576 FG 7 PET O21 OBL -0.520000 15.9990 0 31577 FG 7 PET O22 OSL -0.340000 15.9990 0 31578 FG 7 PET C4 CTL2 -0.050000 12.0110 0 31579 FG 7 PET H41 HAL2 0.090000 1.0080 0 31580 FG 7 PET H42 HAL2 0.090000 1.0080 0 31581 FG 8 PET CD1 CAP -0.115000 12.0110 0 31582 FG 8 PET HD1 HP 0.115000 1.0080 0 31583 FG 8 PET CE1 CAP -0.115000 12.0110 0 31584 FG 8 PET HE1 HP 0.115000 1.0080 0 31585 FG 8 PET CD2 CAP -0.115000 12.0110 0 31586 FG 8 PET HD2 HP 0.115000 1.0080 0 31587 FG 8 PET CE2 CAP -0.115000 12.0110 0 31588 FG 8 PET HE2 HP 0.115000 1.0080 0 31589 FG 8 PET CG CAP 0.100000 12.0110 0 31590 FG 8 PET C1 CL 0.630000 12.0110 0 31591 FG 8 PET O11 OBL -0.520000 15.9990 0 31592 FG 8 PET O12 OSL -0.340000 15.9990 0 31593 FG 8 PET C3 CTL2 -0.050000 12.0110 0 31594 FG 8 PET H31 HAL2 0.090000 1.0080 0 31595 FG 8 PET H32 HAL2 0.090000 1.0080 0 31596 FG 8 PET CZ CAP 0.100000 12.0110 0 31597 FG 8 PET C2 CL 0.630000 12.0110 0 31598 FG 8 PET O21 OBL -0.520000 15.9990 0 31599 FG 8 PET O22 OSL -0.340000 15.9990 0 31600 FG 8 PET C4 CTL2 -0.050000 12.0110 0 31601 FG 8 PET H41 HAL2 0.090000 1.0080 0 31602 FG 8 PET H42 HAL2 0.090000 1.0080 0 31603 FG 9 PET C1 CD 0.750000 12.0110 0 31604 FG 9 PET O11 OB -0.550000 15.9990 0 31605 FG 9 PET O12 OH1 -0.610000 15.9990 0 31606 FG 9 PET CG CAP -0.030000 12.0110 0 31607 FG 9 PET H12 H 0.440000 1.0080 0 31608 FG 9 PET CD1 CAP -0.115000 12.0110 0 31609 FG 9 PET HD1 HP 0.115000 1.0080 0 31610 FG 9 PET CE1 CAP -0.115000 12.0110 0 31611 FG 9 PET HE1 HP 0.115000 1.0080 0 31612 FG 9 PET CD2 CAP -0.115000 12.0110 0 31613 FG 9 PET HD2 HP 0.115000 1.0080 0 31614 FG 9 PET CE2 CAP -0.115000 12.0110 0 31615 FG 9 PET HE2 HP 0.115000 1.0080 0 31616 FG 9 PET CZ CAP 0.100000 12.0110 0 31617 FG 9 PET C2 CL 0.630000 12.0110 0 31618 FG 9 PET O21 OBL -0.520000 15.9990 0 31619 FG 9 PET O22 OSL -0.340000 15.9990 0 31620 FG 9 PET C4 CTL2 -0.050000 12.0110 0 31621 FG 9 PET H41 HAL2 0.090000 1.0080 0 31622 FG 9 PET H42 HAL2 0.090000 1.0080 0 31623 FH 1 PET C2 CD 0.750000 12.0110 0 31624 FH 1 PET O21 OB -0.550000 15.9990 0 31625 FH 1 PET O22 OH1 -0.610000 15.9990 0 31626 FH 1 PET CZ CAP -0.030000 12.0110 0 31627 FH 1 PET H22 H 0.440000 1.0080 0 31628 FH 1 PET CD1 CAP -0.115000 12.0110 0 31629 FH 1 PET HD1 HP 0.115000 1.0080 0 31630 FH 1 PET CE1 CAP -0.115000 12.0110 0 31631 FH 1 PET HE1 HP 0.115000 1.0080 0 31632 FH 1 PET CD2 CAP -0.115000 12.0110 0 31633 FH 1 PET HD2 HP 0.115000 1.0080 0 31634 FH 1 PET CE2 CAP -0.115000 12.0110 0 31635 FH 1 PET HE2 HP 0.115000 1.0080 0 31636 FH 1 PET CG CAP 0.100000 12.0110 0 31637 FH 1 PET C1 CL 0.630000 12.0110 0 31638 FH 1 PET O11 OBL -0.520000 15.9990 0 31639 FH 1 PET O12 OSL -0.340000 15.9990 0 31640 FH 1 PET C3 CTL2 -0.050000 12.0110 0 31641 FH 1 PET H31 HAL2 0.090000 1.0080 0 31642 FH 1 PET H32 HAL2 0.090000 1.0080 0 31643 FH 2 PET CD1 CAP -0.115000 12.0110 0 31644 FH 2 PET HD1 HP 0.115000 1.0080 0 31645 FH 2 PET CE1 CAP -0.115000 12.0110 0 31646 FH 2 PET HE1 HP 0.115000 1.0080 0 31647 FH 2 PET CD2 CAP -0.115000 12.0110 0 31648 FH 2 PET HD2 HP 0.115000 1.0080 0 31649 FH 2 PET CE2 CAP -0.115000 12.0110 0 31650 FH 2 PET HE2 HP 0.115000 1.0080 0 31651 FH 2 PET CG CAP 0.100000 12.0110 0 31652 FH 2 PET C1 CL 0.630000 12.0110 0 31653 FH 2 PET O11 OBL -0.520000 15.9990 0 31654 FH 2 PET O12 OSL -0.340000 15.9990 0 31655 FH 2 PET C3 CTL2 -0.050000 12.0110 0 31656 FH 2 PET H31 HAL2 0.090000 1.0080 0 31657 FH 2 PET H32 HAL2 0.090000 1.0080 0 31658 FH 2 PET CZ CAP 0.100000 12.0110 0 31659 FH 2 PET C2 CL 0.630000 12.0110 0 31660 FH 2 PET O21 OBL -0.520000 15.9990 0 31661 FH 2 PET O22 OSL -0.340000 15.9990 0 31662 FH 2 PET C4 CTL2 -0.050000 12.0110 0 31663 FH 2 PET H41 HAL2 0.090000 1.0080 0 31664 FH 2 PET H42 HAL2 0.090000 1.0080 0 31665 FH 3 PET CD1 CAP -0.115000 12.0110 0 31666 FH 3 PET HD1 HP 0.115000 1.0080 0 31667 FH 3 PET CE1 CAP -0.115000 12.0110 0 31668 FH 3 PET HE1 HP 0.115000 1.0080 0 31669 FH 3 PET CD2 CAP -0.115000 12.0110 0 31670 FH 3 PET HD2 HP 0.115000 1.0080 0 31671 FH 3 PET CE2 CAP -0.115000 12.0110 0 31672 FH 3 PET HE2 HP 0.115000 1.0080 0 31673 FH 3 PET CG CAP 0.100000 12.0110 0 31674 FH 3 PET C1 CL 0.630000 12.0110 0 31675 FH 3 PET O11 OBL -0.520000 15.9990 0 31676 FH 3 PET O12 OSL -0.340000 15.9990 0 31677 FH 3 PET C3 CTL2 -0.050000 12.0110 0 31678 FH 3 PET H31 HAL2 0.090000 1.0080 0 31679 FH 3 PET H32 HAL2 0.090000 1.0080 0 31680 FH 3 PET CZ CAP 0.100000 12.0110 0 31681 FH 3 PET C2 CL 0.630000 12.0110 0 31682 FH 3 PET O21 OBL -0.520000 15.9990 0 31683 FH 3 PET O22 OSL -0.340000 15.9990 0 31684 FH 3 PET C4 CTL2 -0.050000 12.0110 0 31685 FH 3 PET H41 HAL2 0.090000 1.0080 0 31686 FH 3 PET H42 HAL2 0.090000 1.0080 0 31687 FH 4 PET CD1 CAP -0.115000 12.0110 0 31688 FH 4 PET HD1 HP 0.115000 1.0080 0 31689 FH 4 PET CE1 CAP -0.115000 12.0110 0 31690 FH 4 PET HE1 HP 0.115000 1.0080 0 31691 FH 4 PET CD2 CAP -0.115000 12.0110 0 31692 FH 4 PET HD2 HP 0.115000 1.0080 0 31693 FH 4 PET CE2 CAP -0.115000 12.0110 0 31694 FH 4 PET HE2 HP 0.115000 1.0080 0 31695 FH 4 PET CG CAP 0.100000 12.0110 0 31696 FH 4 PET C1 CL 0.630000 12.0110 0 31697 FH 4 PET O11 OBL -0.520000 15.9990 0 31698 FH 4 PET O12 OSL -0.340000 15.9990 0 31699 FH 4 PET C3 CTL2 -0.050000 12.0110 0 31700 FH 4 PET H31 HAL2 0.090000 1.0080 0 31701 FH 4 PET H32 HAL2 0.090000 1.0080 0 31702 FH 4 PET CZ CAP 0.100000 12.0110 0 31703 FH 4 PET C2 CL 0.630000 12.0110 0 31704 FH 4 PET O21 OBL -0.520000 15.9990 0 31705 FH 4 PET O22 OSL -0.340000 15.9990 0 31706 FH 4 PET C4 CTL2 -0.050000 12.0110 0 31707 FH 4 PET H41 HAL2 0.090000 1.0080 0 31708 FH 4 PET H42 HAL2 0.090000 1.0080 0 31709 FH 5 PET CD1 CAP -0.115000 12.0110 0 31710 FH 5 PET HD1 HP 0.115000 1.0080 0 31711 FH 5 PET CE1 CAP -0.115000 12.0110 0 31712 FH 5 PET HE1 HP 0.115000 1.0080 0 31713 FH 5 PET CD2 CAP -0.115000 12.0110 0 31714 FH 5 PET HD2 HP 0.115000 1.0080 0 31715 FH 5 PET CE2 CAP -0.115000 12.0110 0 31716 FH 5 PET HE2 HP 0.115000 1.0080 0 31717 FH 5 PET CG CAP 0.100000 12.0110 0 31718 FH 5 PET C1 CL 0.630000 12.0110 0 31719 FH 5 PET O11 OBL -0.520000 15.9990 0 31720 FH 5 PET O12 OSL -0.340000 15.9990 0 31721 FH 5 PET C3 CTL2 -0.050000 12.0110 0 31722 FH 5 PET H31 HAL2 0.090000 1.0080 0 31723 FH 5 PET H32 HAL2 0.090000 1.0080 0 31724 FH 5 PET CZ CAP 0.100000 12.0110 0 31725 FH 5 PET C2 CL 0.630000 12.0110 0 31726 FH 5 PET O21 OBL -0.520000 15.9990 0 31727 FH 5 PET O22 OSL -0.340000 15.9990 0 31728 FH 5 PET C4 CTL2 -0.050000 12.0110 0 31729 FH 5 PET H41 HAL2 0.090000 1.0080 0 31730 FH 5 PET H42 HAL2 0.090000 1.0080 0 31731 FH 6 PET CD1 CAP -0.115000 12.0110 0 31732 FH 6 PET HD1 HP 0.115000 1.0080 0 31733 FH 6 PET CE1 CAP -0.115000 12.0110 0 31734 FH 6 PET HE1 HP 0.115000 1.0080 0 31735 FH 6 PET CD2 CAP -0.115000 12.0110 0 31736 FH 6 PET HD2 HP 0.115000 1.0080 0 31737 FH 6 PET CE2 CAP -0.115000 12.0110 0 31738 FH 6 PET HE2 HP 0.115000 1.0080 0 31739 FH 6 PET CG CAP 0.100000 12.0110 0 31740 FH 6 PET C1 CL 0.630000 12.0110 0 31741 FH 6 PET O11 OBL -0.520000 15.9990 0 31742 FH 6 PET O12 OSL -0.340000 15.9990 0 31743 FH 6 PET C3 CTL2 -0.050000 12.0110 0 31744 FH 6 PET H31 HAL2 0.090000 1.0080 0 31745 FH 6 PET H32 HAL2 0.090000 1.0080 0 31746 FH 6 PET CZ CAP 0.100000 12.0110 0 31747 FH 6 PET C2 CL 0.630000 12.0110 0 31748 FH 6 PET O21 OBL -0.520000 15.9990 0 31749 FH 6 PET O22 OSL -0.340000 15.9990 0 31750 FH 6 PET C4 CTL2 -0.050000 12.0110 0 31751 FH 6 PET H41 HAL2 0.090000 1.0080 0 31752 FH 6 PET H42 HAL2 0.090000 1.0080 0 31753 FH 7 PET CD1 CAP -0.115000 12.0110 0 31754 FH 7 PET HD1 HP 0.115000 1.0080 0 31755 FH 7 PET CE1 CAP -0.115000 12.0110 0 31756 FH 7 PET HE1 HP 0.115000 1.0080 0 31757 FH 7 PET CD2 CAP -0.115000 12.0110 0 31758 FH 7 PET HD2 HP 0.115000 1.0080 0 31759 FH 7 PET CE2 CAP -0.115000 12.0110 0 31760 FH 7 PET HE2 HP 0.115000 1.0080 0 31761 FH 7 PET CG CAP 0.100000 12.0110 0 31762 FH 7 PET C1 CL 0.630000 12.0110 0 31763 FH 7 PET O11 OBL -0.520000 15.9990 0 31764 FH 7 PET O12 OSL -0.340000 15.9990 0 31765 FH 7 PET C3 CTL2 -0.050000 12.0110 0 31766 FH 7 PET H31 HAL2 0.090000 1.0080 0 31767 FH 7 PET H32 HAL2 0.090000 1.0080 0 31768 FH 7 PET CZ CAP 0.100000 12.0110 0 31769 FH 7 PET C2 CL 0.630000 12.0110 0 31770 FH 7 PET O21 OBL -0.520000 15.9990 0 31771 FH 7 PET O22 OSL -0.340000 15.9990 0 31772 FH 7 PET C4 CTL2 -0.050000 12.0110 0 31773 FH 7 PET H41 HAL2 0.090000 1.0080 0 31774 FH 7 PET H42 HAL2 0.090000 1.0080 0 31775 FH 8 PET CD1 CAP -0.115000 12.0110 0 31776 FH 8 PET HD1 HP 0.115000 1.0080 0 31777 FH 8 PET CE1 CAP -0.115000 12.0110 0 31778 FH 8 PET HE1 HP 0.115000 1.0080 0 31779 FH 8 PET CD2 CAP -0.115000 12.0110 0 31780 FH 8 PET HD2 HP 0.115000 1.0080 0 31781 FH 8 PET CE2 CAP -0.115000 12.0110 0 31782 FH 8 PET HE2 HP 0.115000 1.0080 0 31783 FH 8 PET CG CAP 0.100000 12.0110 0 31784 FH 8 PET C1 CL 0.630000 12.0110 0 31785 FH 8 PET O11 OBL -0.520000 15.9990 0 31786 FH 8 PET O12 OSL -0.340000 15.9990 0 31787 FH 8 PET C3 CTL2 -0.050000 12.0110 0 31788 FH 8 PET H31 HAL2 0.090000 1.0080 0 31789 FH 8 PET H32 HAL2 0.090000 1.0080 0 31790 FH 8 PET CZ CAP 0.100000 12.0110 0 31791 FH 8 PET C2 CL 0.630000 12.0110 0 31792 FH 8 PET O21 OBL -0.520000 15.9990 0 31793 FH 8 PET O22 OSL -0.340000 15.9990 0 31794 FH 8 PET C4 CTL2 -0.050000 12.0110 0 31795 FH 8 PET H41 HAL2 0.090000 1.0080 0 31796 FH 8 PET H42 HAL2 0.090000 1.0080 0 31797 FH 9 PET C1 CD 0.750000 12.0110 0 31798 FH 9 PET O11 OB -0.550000 15.9990 0 31799 FH 9 PET O12 OH1 -0.610000 15.9990 0 31800 FH 9 PET CG CAP -0.030000 12.0110 0 31801 FH 9 PET H12 H 0.440000 1.0080 0 31802 FH 9 PET CD1 CAP -0.115000 12.0110 0 31803 FH 9 PET HD1 HP 0.115000 1.0080 0 31804 FH 9 PET CE1 CAP -0.115000 12.0110 0 31805 FH 9 PET HE1 HP 0.115000 1.0080 0 31806 FH 9 PET CD2 CAP -0.115000 12.0110 0 31807 FH 9 PET HD2 HP 0.115000 1.0080 0 31808 FH 9 PET CE2 CAP -0.115000 12.0110 0 31809 FH 9 PET HE2 HP 0.115000 1.0080 0 31810 FH 9 PET CZ CAP 0.100000 12.0110 0 31811 FH 9 PET C2 CL 0.630000 12.0110 0 31812 FH 9 PET O21 OBL -0.520000 15.9990 0 31813 FH 9 PET O22 OSL -0.340000 15.9990 0 31814 FH 9 PET C4 CTL2 -0.050000 12.0110 0 31815 FH 9 PET H41 HAL2 0.090000 1.0080 0 31816 FH 9 PET H42 HAL2 0.090000 1.0080 0 31817 FI 1 PET C2 CD 0.750000 12.0110 0 31818 FI 1 PET O21 OB -0.550000 15.9990 0 31819 FI 1 PET O22 OH1 -0.610000 15.9990 0 31820 FI 1 PET CZ CAP -0.030000 12.0110 0 31821 FI 1 PET H22 H 0.440000 1.0080 0 31822 FI 1 PET CD1 CAP -0.115000 12.0110 0 31823 FI 1 PET HD1 HP 0.115000 1.0080 0 31824 FI 1 PET CE1 CAP -0.115000 12.0110 0 31825 FI 1 PET HE1 HP 0.115000 1.0080 0 31826 FI 1 PET CD2 CAP -0.115000 12.0110 0 31827 FI 1 PET HD2 HP 0.115000 1.0080 0 31828 FI 1 PET CE2 CAP -0.115000 12.0110 0 31829 FI 1 PET HE2 HP 0.115000 1.0080 0 31830 FI 1 PET CG CAP 0.100000 12.0110 0 31831 FI 1 PET C1 CL 0.630000 12.0110 0 31832 FI 1 PET O11 OBL -0.520000 15.9990 0 31833 FI 1 PET O12 OSL -0.340000 15.9990 0 31834 FI 1 PET C3 CTL2 -0.050000 12.0110 0 31835 FI 1 PET H31 HAL2 0.090000 1.0080 0 31836 FI 1 PET H32 HAL2 0.090000 1.0080 0 31837 FI 2 PET CD1 CAP -0.115000 12.0110 0 31838 FI 2 PET HD1 HP 0.115000 1.0080 0 31839 FI 2 PET CE1 CAP -0.115000 12.0110 0 31840 FI 2 PET HE1 HP 0.115000 1.0080 0 31841 FI 2 PET CD2 CAP -0.115000 12.0110 0 31842 FI 2 PET HD2 HP 0.115000 1.0080 0 31843 FI 2 PET CE2 CAP -0.115000 12.0110 0 31844 FI 2 PET HE2 HP 0.115000 1.0080 0 31845 FI 2 PET CG CAP 0.100000 12.0110 0 31846 FI 2 PET C1 CL 0.630000 12.0110 0 31847 FI 2 PET O11 OBL -0.520000 15.9990 0 31848 FI 2 PET O12 OSL -0.340000 15.9990 0 31849 FI 2 PET C3 CTL2 -0.050000 12.0110 0 31850 FI 2 PET H31 HAL2 0.090000 1.0080 0 31851 FI 2 PET H32 HAL2 0.090000 1.0080 0 31852 FI 2 PET CZ CAP 0.100000 12.0110 0 31853 FI 2 PET C2 CL 0.630000 12.0110 0 31854 FI 2 PET O21 OBL -0.520000 15.9990 0 31855 FI 2 PET O22 OSL -0.340000 15.9990 0 31856 FI 2 PET C4 CTL2 -0.050000 12.0110 0 31857 FI 2 PET H41 HAL2 0.090000 1.0080 0 31858 FI 2 PET H42 HAL2 0.090000 1.0080 0 31859 FI 3 PET CD1 CAP -0.115000 12.0110 0 31860 FI 3 PET HD1 HP 0.115000 1.0080 0 31861 FI 3 PET CE1 CAP -0.115000 12.0110 0 31862 FI 3 PET HE1 HP 0.115000 1.0080 0 31863 FI 3 PET CD2 CAP -0.115000 12.0110 0 31864 FI 3 PET HD2 HP 0.115000 1.0080 0 31865 FI 3 PET CE2 CAP -0.115000 12.0110 0 31866 FI 3 PET HE2 HP 0.115000 1.0080 0 31867 FI 3 PET CG CAP 0.100000 12.0110 0 31868 FI 3 PET C1 CL 0.630000 12.0110 0 31869 FI 3 PET O11 OBL -0.520000 15.9990 0 31870 FI 3 PET O12 OSL -0.340000 15.9990 0 31871 FI 3 PET C3 CTL2 -0.050000 12.0110 0 31872 FI 3 PET H31 HAL2 0.090000 1.0080 0 31873 FI 3 PET H32 HAL2 0.090000 1.0080 0 31874 FI 3 PET CZ CAP 0.100000 12.0110 0 31875 FI 3 PET C2 CL 0.630000 12.0110 0 31876 FI 3 PET O21 OBL -0.520000 15.9990 0 31877 FI 3 PET O22 OSL -0.340000 15.9990 0 31878 FI 3 PET C4 CTL2 -0.050000 12.0110 0 31879 FI 3 PET H41 HAL2 0.090000 1.0080 0 31880 FI 3 PET H42 HAL2 0.090000 1.0080 0 31881 FI 4 PET CD1 CAP -0.115000 12.0110 0 31882 FI 4 PET HD1 HP 0.115000 1.0080 0 31883 FI 4 PET CE1 CAP -0.115000 12.0110 0 31884 FI 4 PET HE1 HP 0.115000 1.0080 0 31885 FI 4 PET CD2 CAP -0.115000 12.0110 0 31886 FI 4 PET HD2 HP 0.115000 1.0080 0 31887 FI 4 PET CE2 CAP -0.115000 12.0110 0 31888 FI 4 PET HE2 HP 0.115000 1.0080 0 31889 FI 4 PET CG CAP 0.100000 12.0110 0 31890 FI 4 PET C1 CL 0.630000 12.0110 0 31891 FI 4 PET O11 OBL -0.520000 15.9990 0 31892 FI 4 PET O12 OSL -0.340000 15.9990 0 31893 FI 4 PET C3 CTL2 -0.050000 12.0110 0 31894 FI 4 PET H31 HAL2 0.090000 1.0080 0 31895 FI 4 PET H32 HAL2 0.090000 1.0080 0 31896 FI 4 PET CZ CAP 0.100000 12.0110 0 31897 FI 4 PET C2 CL 0.630000 12.0110 0 31898 FI 4 PET O21 OBL -0.520000 15.9990 0 31899 FI 4 PET O22 OSL -0.340000 15.9990 0 31900 FI 4 PET C4 CTL2 -0.050000 12.0110 0 31901 FI 4 PET H41 HAL2 0.090000 1.0080 0 31902 FI 4 PET H42 HAL2 0.090000 1.0080 0 31903 FI 5 PET CD1 CAP -0.115000 12.0110 0 31904 FI 5 PET HD1 HP 0.115000 1.0080 0 31905 FI 5 PET CE1 CAP -0.115000 12.0110 0 31906 FI 5 PET HE1 HP 0.115000 1.0080 0 31907 FI 5 PET CD2 CAP -0.115000 12.0110 0 31908 FI 5 PET HD2 HP 0.115000 1.0080 0 31909 FI 5 PET CE2 CAP -0.115000 12.0110 0 31910 FI 5 PET HE2 HP 0.115000 1.0080 0 31911 FI 5 PET CG CAP 0.100000 12.0110 0 31912 FI 5 PET C1 CL 0.630000 12.0110 0 31913 FI 5 PET O11 OBL -0.520000 15.9990 0 31914 FI 5 PET O12 OSL -0.340000 15.9990 0 31915 FI 5 PET C3 CTL2 -0.050000 12.0110 0 31916 FI 5 PET H31 HAL2 0.090000 1.0080 0 31917 FI 5 PET H32 HAL2 0.090000 1.0080 0 31918 FI 5 PET CZ CAP 0.100000 12.0110 0 31919 FI 5 PET C2 CL 0.630000 12.0110 0 31920 FI 5 PET O21 OBL -0.520000 15.9990 0 31921 FI 5 PET O22 OSL -0.340000 15.9990 0 31922 FI 5 PET C4 CTL2 -0.050000 12.0110 0 31923 FI 5 PET H41 HAL2 0.090000 1.0080 0 31924 FI 5 PET H42 HAL2 0.090000 1.0080 0 31925 FI 6 PET CD1 CAP -0.115000 12.0110 0 31926 FI 6 PET HD1 HP 0.115000 1.0080 0 31927 FI 6 PET CE1 CAP -0.115000 12.0110 0 31928 FI 6 PET HE1 HP 0.115000 1.0080 0 31929 FI 6 PET CD2 CAP -0.115000 12.0110 0 31930 FI 6 PET HD2 HP 0.115000 1.0080 0 31931 FI 6 PET CE2 CAP -0.115000 12.0110 0 31932 FI 6 PET HE2 HP 0.115000 1.0080 0 31933 FI 6 PET CG CAP 0.100000 12.0110 0 31934 FI 6 PET C1 CL 0.630000 12.0110 0 31935 FI 6 PET O11 OBL -0.520000 15.9990 0 31936 FI 6 PET O12 OSL -0.340000 15.9990 0 31937 FI 6 PET C3 CTL2 -0.050000 12.0110 0 31938 FI 6 PET H31 HAL2 0.090000 1.0080 0 31939 FI 6 PET H32 HAL2 0.090000 1.0080 0 31940 FI 6 PET CZ CAP 0.100000 12.0110 0 31941 FI 6 PET C2 CL 0.630000 12.0110 0 31942 FI 6 PET O21 OBL -0.520000 15.9990 0 31943 FI 6 PET O22 OSL -0.340000 15.9990 0 31944 FI 6 PET C4 CTL2 -0.050000 12.0110 0 31945 FI 6 PET H41 HAL2 0.090000 1.0080 0 31946 FI 6 PET H42 HAL2 0.090000 1.0080 0 31947 FI 7 PET CD1 CAP -0.115000 12.0110 0 31948 FI 7 PET HD1 HP 0.115000 1.0080 0 31949 FI 7 PET CE1 CAP -0.115000 12.0110 0 31950 FI 7 PET HE1 HP 0.115000 1.0080 0 31951 FI 7 PET CD2 CAP -0.115000 12.0110 0 31952 FI 7 PET HD2 HP 0.115000 1.0080 0 31953 FI 7 PET CE2 CAP -0.115000 12.0110 0 31954 FI 7 PET HE2 HP 0.115000 1.0080 0 31955 FI 7 PET CG CAP 0.100000 12.0110 0 31956 FI 7 PET C1 CL 0.630000 12.0110 0 31957 FI 7 PET O11 OBL -0.520000 15.9990 0 31958 FI 7 PET O12 OSL -0.340000 15.9990 0 31959 FI 7 PET C3 CTL2 -0.050000 12.0110 0 31960 FI 7 PET H31 HAL2 0.090000 1.0080 0 31961 FI 7 PET H32 HAL2 0.090000 1.0080 0 31962 FI 7 PET CZ CAP 0.100000 12.0110 0 31963 FI 7 PET C2 CL 0.630000 12.0110 0 31964 FI 7 PET O21 OBL -0.520000 15.9990 0 31965 FI 7 PET O22 OSL -0.340000 15.9990 0 31966 FI 7 PET C4 CTL2 -0.050000 12.0110 0 31967 FI 7 PET H41 HAL2 0.090000 1.0080 0 31968 FI 7 PET H42 HAL2 0.090000 1.0080 0 31969 FI 8 PET CD1 CAP -0.115000 12.0110 0 31970 FI 8 PET HD1 HP 0.115000 1.0080 0 31971 FI 8 PET CE1 CAP -0.115000 12.0110 0 31972 FI 8 PET HE1 HP 0.115000 1.0080 0 31973 FI 8 PET CD2 CAP -0.115000 12.0110 0 31974 FI 8 PET HD2 HP 0.115000 1.0080 0 31975 FI 8 PET CE2 CAP -0.115000 12.0110 0 31976 FI 8 PET HE2 HP 0.115000 1.0080 0 31977 FI 8 PET CG CAP 0.100000 12.0110 0 31978 FI 8 PET C1 CL 0.630000 12.0110 0 31979 FI 8 PET O11 OBL -0.520000 15.9990 0 31980 FI 8 PET O12 OSL -0.340000 15.9990 0 31981 FI 8 PET C3 CTL2 -0.050000 12.0110 0 31982 FI 8 PET H31 HAL2 0.090000 1.0080 0 31983 FI 8 PET H32 HAL2 0.090000 1.0080 0 31984 FI 8 PET CZ CAP 0.100000 12.0110 0 31985 FI 8 PET C2 CL 0.630000 12.0110 0 31986 FI 8 PET O21 OBL -0.520000 15.9990 0 31987 FI 8 PET O22 OSL -0.340000 15.9990 0 31988 FI 8 PET C4 CTL2 -0.050000 12.0110 0 31989 FI 8 PET H41 HAL2 0.090000 1.0080 0 31990 FI 8 PET H42 HAL2 0.090000 1.0080 0 31991 FI 9 PET C1 CD 0.750000 12.0110 0 31992 FI 9 PET O11 OB -0.550000 15.9990 0 31993 FI 9 PET O12 OH1 -0.610000 15.9990 0 31994 FI 9 PET CG CAP -0.030000 12.0110 0 31995 FI 9 PET H12 H 0.440000 1.0080 0 31996 FI 9 PET CD1 CAP -0.115000 12.0110 0 31997 FI 9 PET HD1 HP 0.115000 1.0080 0 31998 FI 9 PET CE1 CAP -0.115000 12.0110 0 31999 FI 9 PET HE1 HP 0.115000 1.0080 0 32000 FI 9 PET CD2 CAP -0.115000 12.0110 0 32001 FI 9 PET HD2 HP 0.115000 1.0080 0 32002 FI 9 PET CE2 CAP -0.115000 12.0110 0 32003 FI 9 PET HE2 HP 0.115000 1.0080 0 32004 FI 9 PET CZ CAP 0.100000 12.0110 0 32005 FI 9 PET C2 CL 0.630000 12.0110 0 32006 FI 9 PET O21 OBL -0.520000 15.9990 0 32007 FI 9 PET O22 OSL -0.340000 15.9990 0 32008 FI 9 PET C4 CTL2 -0.050000 12.0110 0 32009 FI 9 PET H41 HAL2 0.090000 1.0080 0 32010 FI 9 PET H42 HAL2 0.090000 1.0080 0 32011 FJ 1 PET C2 CD 0.750000 12.0110 0 32012 FJ 1 PET O21 OB -0.550000 15.9990 0 32013 FJ 1 PET O22 OH1 -0.610000 15.9990 0 32014 FJ 1 PET CZ CAP -0.030000 12.0110 0 32015 FJ 1 PET H22 H 0.440000 1.0080 0 32016 FJ 1 PET CD1 CAP -0.115000 12.0110 0 32017 FJ 1 PET HD1 HP 0.115000 1.0080 0 32018 FJ 1 PET CE1 CAP -0.115000 12.0110 0 32019 FJ 1 PET HE1 HP 0.115000 1.0080 0 32020 FJ 1 PET CD2 CAP -0.115000 12.0110 0 32021 FJ 1 PET HD2 HP 0.115000 1.0080 0 32022 FJ 1 PET CE2 CAP -0.115000 12.0110 0 32023 FJ 1 PET HE2 HP 0.115000 1.0080 0 32024 FJ 1 PET CG CAP 0.100000 12.0110 0 32025 FJ 1 PET C1 CL 0.630000 12.0110 0 32026 FJ 1 PET O11 OBL -0.520000 15.9990 0 32027 FJ 1 PET O12 OSL -0.340000 15.9990 0 32028 FJ 1 PET C3 CTL2 -0.050000 12.0110 0 32029 FJ 1 PET H31 HAL2 0.090000 1.0080 0 32030 FJ 1 PET H32 HAL2 0.090000 1.0080 0 32031 FJ 2 PET CD1 CAP -0.115000 12.0110 0 32032 FJ 2 PET HD1 HP 0.115000 1.0080 0 32033 FJ 2 PET CE1 CAP -0.115000 12.0110 0 32034 FJ 2 PET HE1 HP 0.115000 1.0080 0 32035 FJ 2 PET CD2 CAP -0.115000 12.0110 0 32036 FJ 2 PET HD2 HP 0.115000 1.0080 0 32037 FJ 2 PET CE2 CAP -0.115000 12.0110 0 32038 FJ 2 PET HE2 HP 0.115000 1.0080 0 32039 FJ 2 PET CG CAP 0.100000 12.0110 0 32040 FJ 2 PET C1 CL 0.630000 12.0110 0 32041 FJ 2 PET O11 OBL -0.520000 15.9990 0 32042 FJ 2 PET O12 OSL -0.340000 15.9990 0 32043 FJ 2 PET C3 CTL2 -0.050000 12.0110 0 32044 FJ 2 PET H31 HAL2 0.090000 1.0080 0 32045 FJ 2 PET H32 HAL2 0.090000 1.0080 0 32046 FJ 2 PET CZ CAP 0.100000 12.0110 0 32047 FJ 2 PET C2 CL 0.630000 12.0110 0 32048 FJ 2 PET O21 OBL -0.520000 15.9990 0 32049 FJ 2 PET O22 OSL -0.340000 15.9990 0 32050 FJ 2 PET C4 CTL2 -0.050000 12.0110 0 32051 FJ 2 PET H41 HAL2 0.090000 1.0080 0 32052 FJ 2 PET H42 HAL2 0.090000 1.0080 0 32053 FJ 3 PET CD1 CAP -0.115000 12.0110 0 32054 FJ 3 PET HD1 HP 0.115000 1.0080 0 32055 FJ 3 PET CE1 CAP -0.115000 12.0110 0 32056 FJ 3 PET HE1 HP 0.115000 1.0080 0 32057 FJ 3 PET CD2 CAP -0.115000 12.0110 0 32058 FJ 3 PET HD2 HP 0.115000 1.0080 0 32059 FJ 3 PET CE2 CAP -0.115000 12.0110 0 32060 FJ 3 PET HE2 HP 0.115000 1.0080 0 32061 FJ 3 PET CG CAP 0.100000 12.0110 0 32062 FJ 3 PET C1 CL 0.630000 12.0110 0 32063 FJ 3 PET O11 OBL -0.520000 15.9990 0 32064 FJ 3 PET O12 OSL -0.340000 15.9990 0 32065 FJ 3 PET C3 CTL2 -0.050000 12.0110 0 32066 FJ 3 PET H31 HAL2 0.090000 1.0080 0 32067 FJ 3 PET H32 HAL2 0.090000 1.0080 0 32068 FJ 3 PET CZ CAP 0.100000 12.0110 0 32069 FJ 3 PET C2 CL 0.630000 12.0110 0 32070 FJ 3 PET O21 OBL -0.520000 15.9990 0 32071 FJ 3 PET O22 OSL -0.340000 15.9990 0 32072 FJ 3 PET C4 CTL2 -0.050000 12.0110 0 32073 FJ 3 PET H41 HAL2 0.090000 1.0080 0 32074 FJ 3 PET H42 HAL2 0.090000 1.0080 0 32075 FJ 4 PET CD1 CAP -0.115000 12.0110 0 32076 FJ 4 PET HD1 HP 0.115000 1.0080 0 32077 FJ 4 PET CE1 CAP -0.115000 12.0110 0 32078 FJ 4 PET HE1 HP 0.115000 1.0080 0 32079 FJ 4 PET CD2 CAP -0.115000 12.0110 0 32080 FJ 4 PET HD2 HP 0.115000 1.0080 0 32081 FJ 4 PET CE2 CAP -0.115000 12.0110 0 32082 FJ 4 PET HE2 HP 0.115000 1.0080 0 32083 FJ 4 PET CG CAP 0.100000 12.0110 0 32084 FJ 4 PET C1 CL 0.630000 12.0110 0 32085 FJ 4 PET O11 OBL -0.520000 15.9990 0 32086 FJ 4 PET O12 OSL -0.340000 15.9990 0 32087 FJ 4 PET C3 CTL2 -0.050000 12.0110 0 32088 FJ 4 PET H31 HAL2 0.090000 1.0080 0 32089 FJ 4 PET H32 HAL2 0.090000 1.0080 0 32090 FJ 4 PET CZ CAP 0.100000 12.0110 0 32091 FJ 4 PET C2 CL 0.630000 12.0110 0 32092 FJ 4 PET O21 OBL -0.520000 15.9990 0 32093 FJ 4 PET O22 OSL -0.340000 15.9990 0 32094 FJ 4 PET C4 CTL2 -0.050000 12.0110 0 32095 FJ 4 PET H41 HAL2 0.090000 1.0080 0 32096 FJ 4 PET H42 HAL2 0.090000 1.0080 0 32097 FJ 5 PET CD1 CAP -0.115000 12.0110 0 32098 FJ 5 PET HD1 HP 0.115000 1.0080 0 32099 FJ 5 PET CE1 CAP -0.115000 12.0110 0 32100 FJ 5 PET HE1 HP 0.115000 1.0080 0 32101 FJ 5 PET CD2 CAP -0.115000 12.0110 0 32102 FJ 5 PET HD2 HP 0.115000 1.0080 0 32103 FJ 5 PET CE2 CAP -0.115000 12.0110 0 32104 FJ 5 PET HE2 HP 0.115000 1.0080 0 32105 FJ 5 PET CG CAP 0.100000 12.0110 0 32106 FJ 5 PET C1 CL 0.630000 12.0110 0 32107 FJ 5 PET O11 OBL -0.520000 15.9990 0 32108 FJ 5 PET O12 OSL -0.340000 15.9990 0 32109 FJ 5 PET C3 CTL2 -0.050000 12.0110 0 32110 FJ 5 PET H31 HAL2 0.090000 1.0080 0 32111 FJ 5 PET H32 HAL2 0.090000 1.0080 0 32112 FJ 5 PET CZ CAP 0.100000 12.0110 0 32113 FJ 5 PET C2 CL 0.630000 12.0110 0 32114 FJ 5 PET O21 OBL -0.520000 15.9990 0 32115 FJ 5 PET O22 OSL -0.340000 15.9990 0 32116 FJ 5 PET C4 CTL2 -0.050000 12.0110 0 32117 FJ 5 PET H41 HAL2 0.090000 1.0080 0 32118 FJ 5 PET H42 HAL2 0.090000 1.0080 0 32119 FJ 6 PET CD1 CAP -0.115000 12.0110 0 32120 FJ 6 PET HD1 HP 0.115000 1.0080 0 32121 FJ 6 PET CE1 CAP -0.115000 12.0110 0 32122 FJ 6 PET HE1 HP 0.115000 1.0080 0 32123 FJ 6 PET CD2 CAP -0.115000 12.0110 0 32124 FJ 6 PET HD2 HP 0.115000 1.0080 0 32125 FJ 6 PET CE2 CAP -0.115000 12.0110 0 32126 FJ 6 PET HE2 HP 0.115000 1.0080 0 32127 FJ 6 PET CG CAP 0.100000 12.0110 0 32128 FJ 6 PET C1 CL 0.630000 12.0110 0 32129 FJ 6 PET O11 OBL -0.520000 15.9990 0 32130 FJ 6 PET O12 OSL -0.340000 15.9990 0 32131 FJ 6 PET C3 CTL2 -0.050000 12.0110 0 32132 FJ 6 PET H31 HAL2 0.090000 1.0080 0 32133 FJ 6 PET H32 HAL2 0.090000 1.0080 0 32134 FJ 6 PET CZ CAP 0.100000 12.0110 0 32135 FJ 6 PET C2 CL 0.630000 12.0110 0 32136 FJ 6 PET O21 OBL -0.520000 15.9990 0 32137 FJ 6 PET O22 OSL -0.340000 15.9990 0 32138 FJ 6 PET C4 CTL2 -0.050000 12.0110 0 32139 FJ 6 PET H41 HAL2 0.090000 1.0080 0 32140 FJ 6 PET H42 HAL2 0.090000 1.0080 0 32141 FJ 7 PET CD1 CAP -0.115000 12.0110 0 32142 FJ 7 PET HD1 HP 0.115000 1.0080 0 32143 FJ 7 PET CE1 CAP -0.115000 12.0110 0 32144 FJ 7 PET HE1 HP 0.115000 1.0080 0 32145 FJ 7 PET CD2 CAP -0.115000 12.0110 0 32146 FJ 7 PET HD2 HP 0.115000 1.0080 0 32147 FJ 7 PET CE2 CAP -0.115000 12.0110 0 32148 FJ 7 PET HE2 HP 0.115000 1.0080 0 32149 FJ 7 PET CG CAP 0.100000 12.0110 0 32150 FJ 7 PET C1 CL 0.630000 12.0110 0 32151 FJ 7 PET O11 OBL -0.520000 15.9990 0 32152 FJ 7 PET O12 OSL -0.340000 15.9990 0 32153 FJ 7 PET C3 CTL2 -0.050000 12.0110 0 32154 FJ 7 PET H31 HAL2 0.090000 1.0080 0 32155 FJ 7 PET H32 HAL2 0.090000 1.0080 0 32156 FJ 7 PET CZ CAP 0.100000 12.0110 0 32157 FJ 7 PET C2 CL 0.630000 12.0110 0 32158 FJ 7 PET O21 OBL -0.520000 15.9990 0 32159 FJ 7 PET O22 OSL -0.340000 15.9990 0 32160 FJ 7 PET C4 CTL2 -0.050000 12.0110 0 32161 FJ 7 PET H41 HAL2 0.090000 1.0080 0 32162 FJ 7 PET H42 HAL2 0.090000 1.0080 0 32163 FJ 8 PET CD1 CAP -0.115000 12.0110 0 32164 FJ 8 PET HD1 HP 0.115000 1.0080 0 32165 FJ 8 PET CE1 CAP -0.115000 12.0110 0 32166 FJ 8 PET HE1 HP 0.115000 1.0080 0 32167 FJ 8 PET CD2 CAP -0.115000 12.0110 0 32168 FJ 8 PET HD2 HP 0.115000 1.0080 0 32169 FJ 8 PET CE2 CAP -0.115000 12.0110 0 32170 FJ 8 PET HE2 HP 0.115000 1.0080 0 32171 FJ 8 PET CG CAP 0.100000 12.0110 0 32172 FJ 8 PET C1 CL 0.630000 12.0110 0 32173 FJ 8 PET O11 OBL -0.520000 15.9990 0 32174 FJ 8 PET O12 OSL -0.340000 15.9990 0 32175 FJ 8 PET C3 CTL2 -0.050000 12.0110 0 32176 FJ 8 PET H31 HAL2 0.090000 1.0080 0 32177 FJ 8 PET H32 HAL2 0.090000 1.0080 0 32178 FJ 8 PET CZ CAP 0.100000 12.0110 0 32179 FJ 8 PET C2 CL 0.630000 12.0110 0 32180 FJ 8 PET O21 OBL -0.520000 15.9990 0 32181 FJ 8 PET O22 OSL -0.340000 15.9990 0 32182 FJ 8 PET C4 CTL2 -0.050000 12.0110 0 32183 FJ 8 PET H41 HAL2 0.090000 1.0080 0 32184 FJ 8 PET H42 HAL2 0.090000 1.0080 0 32185 FJ 9 PET C1 CD 0.750000 12.0110 0 32186 FJ 9 PET O11 OB -0.550000 15.9990 0 32187 FJ 9 PET O12 OH1 -0.610000 15.9990 0 32188 FJ 9 PET CG CAP -0.030000 12.0110 0 32189 FJ 9 PET H12 H 0.440000 1.0080 0 32190 FJ 9 PET CD1 CAP -0.115000 12.0110 0 32191 FJ 9 PET HD1 HP 0.115000 1.0080 0 32192 FJ 9 PET CE1 CAP -0.115000 12.0110 0 32193 FJ 9 PET HE1 HP 0.115000 1.0080 0 32194 FJ 9 PET CD2 CAP -0.115000 12.0110 0 32195 FJ 9 PET HD2 HP 0.115000 1.0080 0 32196 FJ 9 PET CE2 CAP -0.115000 12.0110 0 32197 FJ 9 PET HE2 HP 0.115000 1.0080 0 32198 FJ 9 PET CZ CAP 0.100000 12.0110 0 32199 FJ 9 PET C2 CL 0.630000 12.0110 0 32200 FJ 9 PET O21 OBL -0.520000 15.9990 0 32201 FJ 9 PET O22 OSL -0.340000 15.9990 0 32202 FJ 9 PET C4 CTL2 -0.050000 12.0110 0 32203 FJ 9 PET H41 HAL2 0.090000 1.0080 0 32204 FJ 9 PET H42 HAL2 0.090000 1.0080 0 32205 FK 1 PET C2 CD 0.750000 12.0110 0 32206 FK 1 PET O21 OB -0.550000 15.9990 0 32207 FK 1 PET O22 OH1 -0.610000 15.9990 0 32208 FK 1 PET CZ CAP -0.030000 12.0110 0 32209 FK 1 PET H22 H 0.440000 1.0080 0 32210 FK 1 PET CD1 CAP -0.115000 12.0110 0 32211 FK 1 PET HD1 HP 0.115000 1.0080 0 32212 FK 1 PET CE1 CAP -0.115000 12.0110 0 32213 FK 1 PET HE1 HP 0.115000 1.0080 0 32214 FK 1 PET CD2 CAP -0.115000 12.0110 0 32215 FK 1 PET HD2 HP 0.115000 1.0080 0 32216 FK 1 PET CE2 CAP -0.115000 12.0110 0 32217 FK 1 PET HE2 HP 0.115000 1.0080 0 32218 FK 1 PET CG CAP 0.100000 12.0110 0 32219 FK 1 PET C1 CL 0.630000 12.0110 0 32220 FK 1 PET O11 OBL -0.520000 15.9990 0 32221 FK 1 PET O12 OSL -0.340000 15.9990 0 32222 FK 1 PET C3 CTL2 -0.050000 12.0110 0 32223 FK 1 PET H31 HAL2 0.090000 1.0080 0 32224 FK 1 PET H32 HAL2 0.090000 1.0080 0 32225 FK 2 PET CD1 CAP -0.115000 12.0110 0 32226 FK 2 PET HD1 HP 0.115000 1.0080 0 32227 FK 2 PET CE1 CAP -0.115000 12.0110 0 32228 FK 2 PET HE1 HP 0.115000 1.0080 0 32229 FK 2 PET CD2 CAP -0.115000 12.0110 0 32230 FK 2 PET HD2 HP 0.115000 1.0080 0 32231 FK 2 PET CE2 CAP -0.115000 12.0110 0 32232 FK 2 PET HE2 HP 0.115000 1.0080 0 32233 FK 2 PET CG CAP 0.100000 12.0110 0 32234 FK 2 PET C1 CL 0.630000 12.0110 0 32235 FK 2 PET O11 OBL -0.520000 15.9990 0 32236 FK 2 PET O12 OSL -0.340000 15.9990 0 32237 FK 2 PET C3 CTL2 -0.050000 12.0110 0 32238 FK 2 PET H31 HAL2 0.090000 1.0080 0 32239 FK 2 PET H32 HAL2 0.090000 1.0080 0 32240 FK 2 PET CZ CAP 0.100000 12.0110 0 32241 FK 2 PET C2 CL 0.630000 12.0110 0 32242 FK 2 PET O21 OBL -0.520000 15.9990 0 32243 FK 2 PET O22 OSL -0.340000 15.9990 0 32244 FK 2 PET C4 CTL2 -0.050000 12.0110 0 32245 FK 2 PET H41 HAL2 0.090000 1.0080 0 32246 FK 2 PET H42 HAL2 0.090000 1.0080 0 32247 FK 3 PET CD1 CAP -0.115000 12.0110 0 32248 FK 3 PET HD1 HP 0.115000 1.0080 0 32249 FK 3 PET CE1 CAP -0.115000 12.0110 0 32250 FK 3 PET HE1 HP 0.115000 1.0080 0 32251 FK 3 PET CD2 CAP -0.115000 12.0110 0 32252 FK 3 PET HD2 HP 0.115000 1.0080 0 32253 FK 3 PET CE2 CAP -0.115000 12.0110 0 32254 FK 3 PET HE2 HP 0.115000 1.0080 0 32255 FK 3 PET CG CAP 0.100000 12.0110 0 32256 FK 3 PET C1 CL 0.630000 12.0110 0 32257 FK 3 PET O11 OBL -0.520000 15.9990 0 32258 FK 3 PET O12 OSL -0.340000 15.9990 0 32259 FK 3 PET C3 CTL2 -0.050000 12.0110 0 32260 FK 3 PET H31 HAL2 0.090000 1.0080 0 32261 FK 3 PET H32 HAL2 0.090000 1.0080 0 32262 FK 3 PET CZ CAP 0.100000 12.0110 0 32263 FK 3 PET C2 CL 0.630000 12.0110 0 32264 FK 3 PET O21 OBL -0.520000 15.9990 0 32265 FK 3 PET O22 OSL -0.340000 15.9990 0 32266 FK 3 PET C4 CTL2 -0.050000 12.0110 0 32267 FK 3 PET H41 HAL2 0.090000 1.0080 0 32268 FK 3 PET H42 HAL2 0.090000 1.0080 0 32269 FK 4 PET CD1 CAP -0.115000 12.0110 0 32270 FK 4 PET HD1 HP 0.115000 1.0080 0 32271 FK 4 PET CE1 CAP -0.115000 12.0110 0 32272 FK 4 PET HE1 HP 0.115000 1.0080 0 32273 FK 4 PET CD2 CAP -0.115000 12.0110 0 32274 FK 4 PET HD2 HP 0.115000 1.0080 0 32275 FK 4 PET CE2 CAP -0.115000 12.0110 0 32276 FK 4 PET HE2 HP 0.115000 1.0080 0 32277 FK 4 PET CG CAP 0.100000 12.0110 0 32278 FK 4 PET C1 CL 0.630000 12.0110 0 32279 FK 4 PET O11 OBL -0.520000 15.9990 0 32280 FK 4 PET O12 OSL -0.340000 15.9990 0 32281 FK 4 PET C3 CTL2 -0.050000 12.0110 0 32282 FK 4 PET H31 HAL2 0.090000 1.0080 0 32283 FK 4 PET H32 HAL2 0.090000 1.0080 0 32284 FK 4 PET CZ CAP 0.100000 12.0110 0 32285 FK 4 PET C2 CL 0.630000 12.0110 0 32286 FK 4 PET O21 OBL -0.520000 15.9990 0 32287 FK 4 PET O22 OSL -0.340000 15.9990 0 32288 FK 4 PET C4 CTL2 -0.050000 12.0110 0 32289 FK 4 PET H41 HAL2 0.090000 1.0080 0 32290 FK 4 PET H42 HAL2 0.090000 1.0080 0 32291 FK 5 PET CD1 CAP -0.115000 12.0110 0 32292 FK 5 PET HD1 HP 0.115000 1.0080 0 32293 FK 5 PET CE1 CAP -0.115000 12.0110 0 32294 FK 5 PET HE1 HP 0.115000 1.0080 0 32295 FK 5 PET CD2 CAP -0.115000 12.0110 0 32296 FK 5 PET HD2 HP 0.115000 1.0080 0 32297 FK 5 PET CE2 CAP -0.115000 12.0110 0 32298 FK 5 PET HE2 HP 0.115000 1.0080 0 32299 FK 5 PET CG CAP 0.100000 12.0110 0 32300 FK 5 PET C1 CL 0.630000 12.0110 0 32301 FK 5 PET O11 OBL -0.520000 15.9990 0 32302 FK 5 PET O12 OSL -0.340000 15.9990 0 32303 FK 5 PET C3 CTL2 -0.050000 12.0110 0 32304 FK 5 PET H31 HAL2 0.090000 1.0080 0 32305 FK 5 PET H32 HAL2 0.090000 1.0080 0 32306 FK 5 PET CZ CAP 0.100000 12.0110 0 32307 FK 5 PET C2 CL 0.630000 12.0110 0 32308 FK 5 PET O21 OBL -0.520000 15.9990 0 32309 FK 5 PET O22 OSL -0.340000 15.9990 0 32310 FK 5 PET C4 CTL2 -0.050000 12.0110 0 32311 FK 5 PET H41 HAL2 0.090000 1.0080 0 32312 FK 5 PET H42 HAL2 0.090000 1.0080 0 32313 FK 6 PET CD1 CAP -0.115000 12.0110 0 32314 FK 6 PET HD1 HP 0.115000 1.0080 0 32315 FK 6 PET CE1 CAP -0.115000 12.0110 0 32316 FK 6 PET HE1 HP 0.115000 1.0080 0 32317 FK 6 PET CD2 CAP -0.115000 12.0110 0 32318 FK 6 PET HD2 HP 0.115000 1.0080 0 32319 FK 6 PET CE2 CAP -0.115000 12.0110 0 32320 FK 6 PET HE2 HP 0.115000 1.0080 0 32321 FK 6 PET CG CAP 0.100000 12.0110 0 32322 FK 6 PET C1 CL 0.630000 12.0110 0 32323 FK 6 PET O11 OBL -0.520000 15.9990 0 32324 FK 6 PET O12 OSL -0.340000 15.9990 0 32325 FK 6 PET C3 CTL2 -0.050000 12.0110 0 32326 FK 6 PET H31 HAL2 0.090000 1.0080 0 32327 FK 6 PET H32 HAL2 0.090000 1.0080 0 32328 FK 6 PET CZ CAP 0.100000 12.0110 0 32329 FK 6 PET C2 CL 0.630000 12.0110 0 32330 FK 6 PET O21 OBL -0.520000 15.9990 0 32331 FK 6 PET O22 OSL -0.340000 15.9990 0 32332 FK 6 PET C4 CTL2 -0.050000 12.0110 0 32333 FK 6 PET H41 HAL2 0.090000 1.0080 0 32334 FK 6 PET H42 HAL2 0.090000 1.0080 0 32335 FK 7 PET CD1 CAP -0.115000 12.0110 0 32336 FK 7 PET HD1 HP 0.115000 1.0080 0 32337 FK 7 PET CE1 CAP -0.115000 12.0110 0 32338 FK 7 PET HE1 HP 0.115000 1.0080 0 32339 FK 7 PET CD2 CAP -0.115000 12.0110 0 32340 FK 7 PET HD2 HP 0.115000 1.0080 0 32341 FK 7 PET CE2 CAP -0.115000 12.0110 0 32342 FK 7 PET HE2 HP 0.115000 1.0080 0 32343 FK 7 PET CG CAP 0.100000 12.0110 0 32344 FK 7 PET C1 CL 0.630000 12.0110 0 32345 FK 7 PET O11 OBL -0.520000 15.9990 0 32346 FK 7 PET O12 OSL -0.340000 15.9990 0 32347 FK 7 PET C3 CTL2 -0.050000 12.0110 0 32348 FK 7 PET H31 HAL2 0.090000 1.0080 0 32349 FK 7 PET H32 HAL2 0.090000 1.0080 0 32350 FK 7 PET CZ CAP 0.100000 12.0110 0 32351 FK 7 PET C2 CL 0.630000 12.0110 0 32352 FK 7 PET O21 OBL -0.520000 15.9990 0 32353 FK 7 PET O22 OSL -0.340000 15.9990 0 32354 FK 7 PET C4 CTL2 -0.050000 12.0110 0 32355 FK 7 PET H41 HAL2 0.090000 1.0080 0 32356 FK 7 PET H42 HAL2 0.090000 1.0080 0 32357 FK 8 PET CD1 CAP -0.115000 12.0110 0 32358 FK 8 PET HD1 HP 0.115000 1.0080 0 32359 FK 8 PET CE1 CAP -0.115000 12.0110 0 32360 FK 8 PET HE1 HP 0.115000 1.0080 0 32361 FK 8 PET CD2 CAP -0.115000 12.0110 0 32362 FK 8 PET HD2 HP 0.115000 1.0080 0 32363 FK 8 PET CE2 CAP -0.115000 12.0110 0 32364 FK 8 PET HE2 HP 0.115000 1.0080 0 32365 FK 8 PET CG CAP 0.100000 12.0110 0 32366 FK 8 PET C1 CL 0.630000 12.0110 0 32367 FK 8 PET O11 OBL -0.520000 15.9990 0 32368 FK 8 PET O12 OSL -0.340000 15.9990 0 32369 FK 8 PET C3 CTL2 -0.050000 12.0110 0 32370 FK 8 PET H31 HAL2 0.090000 1.0080 0 32371 FK 8 PET H32 HAL2 0.090000 1.0080 0 32372 FK 8 PET CZ CAP 0.100000 12.0110 0 32373 FK 8 PET C2 CL 0.630000 12.0110 0 32374 FK 8 PET O21 OBL -0.520000 15.9990 0 32375 FK 8 PET O22 OSL -0.340000 15.9990 0 32376 FK 8 PET C4 CTL2 -0.050000 12.0110 0 32377 FK 8 PET H41 HAL2 0.090000 1.0080 0 32378 FK 8 PET H42 HAL2 0.090000 1.0080 0 32379 FK 9 PET C1 CD 0.750000 12.0110 0 32380 FK 9 PET O11 OB -0.550000 15.9990 0 32381 FK 9 PET O12 OH1 -0.610000 15.9990 0 32382 FK 9 PET CG CAP -0.030000 12.0110 0 32383 FK 9 PET H12 H 0.440000 1.0080 0 32384 FK 9 PET CD1 CAP -0.115000 12.0110 0 32385 FK 9 PET HD1 HP 0.115000 1.0080 0 32386 FK 9 PET CE1 CAP -0.115000 12.0110 0 32387 FK 9 PET HE1 HP 0.115000 1.0080 0 32388 FK 9 PET CD2 CAP -0.115000 12.0110 0 32389 FK 9 PET HD2 HP 0.115000 1.0080 0 32390 FK 9 PET CE2 CAP -0.115000 12.0110 0 32391 FK 9 PET HE2 HP 0.115000 1.0080 0 32392 FK 9 PET CZ CAP 0.100000 12.0110 0 32393 FK 9 PET C2 CL 0.630000 12.0110 0 32394 FK 9 PET O21 OBL -0.520000 15.9990 0 32395 FK 9 PET O22 OSL -0.340000 15.9990 0 32396 FK 9 PET C4 CTL2 -0.050000 12.0110 0 32397 FK 9 PET H41 HAL2 0.090000 1.0080 0 32398 FK 9 PET H42 HAL2 0.090000 1.0080 0 32399 FL 1 PET C2 CD 0.750000 12.0110 0 32400 FL 1 PET O21 OB -0.550000 15.9990 0 32401 FL 1 PET O22 OH1 -0.610000 15.9990 0 32402 FL 1 PET CZ CAP -0.030000 12.0110 0 32403 FL 1 PET H22 H 0.440000 1.0080 0 32404 FL 1 PET CD1 CAP -0.115000 12.0110 0 32405 FL 1 PET HD1 HP 0.115000 1.0080 0 32406 FL 1 PET CE1 CAP -0.115000 12.0110 0 32407 FL 1 PET HE1 HP 0.115000 1.0080 0 32408 FL 1 PET CD2 CAP -0.115000 12.0110 0 32409 FL 1 PET HD2 HP 0.115000 1.0080 0 32410 FL 1 PET CE2 CAP -0.115000 12.0110 0 32411 FL 1 PET HE2 HP 0.115000 1.0080 0 32412 FL 1 PET CG CAP 0.100000 12.0110 0 32413 FL 1 PET C1 CL 0.630000 12.0110 0 32414 FL 1 PET O11 OBL -0.520000 15.9990 0 32415 FL 1 PET O12 OSL -0.340000 15.9990 0 32416 FL 1 PET C3 CTL2 -0.050000 12.0110 0 32417 FL 1 PET H31 HAL2 0.090000 1.0080 0 32418 FL 1 PET H32 HAL2 0.090000 1.0080 0 32419 FL 2 PET CD1 CAP -0.115000 12.0110 0 32420 FL 2 PET HD1 HP 0.115000 1.0080 0 32421 FL 2 PET CE1 CAP -0.115000 12.0110 0 32422 FL 2 PET HE1 HP 0.115000 1.0080 0 32423 FL 2 PET CD2 CAP -0.115000 12.0110 0 32424 FL 2 PET HD2 HP 0.115000 1.0080 0 32425 FL 2 PET CE2 CAP -0.115000 12.0110 0 32426 FL 2 PET HE2 HP 0.115000 1.0080 0 32427 FL 2 PET CG CAP 0.100000 12.0110 0 32428 FL 2 PET C1 CL 0.630000 12.0110 0 32429 FL 2 PET O11 OBL -0.520000 15.9990 0 32430 FL 2 PET O12 OSL -0.340000 15.9990 0 32431 FL 2 PET C3 CTL2 -0.050000 12.0110 0 32432 FL 2 PET H31 HAL2 0.090000 1.0080 0 32433 FL 2 PET H32 HAL2 0.090000 1.0080 0 32434 FL 2 PET CZ CAP 0.100000 12.0110 0 32435 FL 2 PET C2 CL 0.630000 12.0110 0 32436 FL 2 PET O21 OBL -0.520000 15.9990 0 32437 FL 2 PET O22 OSL -0.340000 15.9990 0 32438 FL 2 PET C4 CTL2 -0.050000 12.0110 0 32439 FL 2 PET H41 HAL2 0.090000 1.0080 0 32440 FL 2 PET H42 HAL2 0.090000 1.0080 0 32441 FL 3 PET CD1 CAP -0.115000 12.0110 0 32442 FL 3 PET HD1 HP 0.115000 1.0080 0 32443 FL 3 PET CE1 CAP -0.115000 12.0110 0 32444 FL 3 PET HE1 HP 0.115000 1.0080 0 32445 FL 3 PET CD2 CAP -0.115000 12.0110 0 32446 FL 3 PET HD2 HP 0.115000 1.0080 0 32447 FL 3 PET CE2 CAP -0.115000 12.0110 0 32448 FL 3 PET HE2 HP 0.115000 1.0080 0 32449 FL 3 PET CG CAP 0.100000 12.0110 0 32450 FL 3 PET C1 CL 0.630000 12.0110 0 32451 FL 3 PET O11 OBL -0.520000 15.9990 0 32452 FL 3 PET O12 OSL -0.340000 15.9990 0 32453 FL 3 PET C3 CTL2 -0.050000 12.0110 0 32454 FL 3 PET H31 HAL2 0.090000 1.0080 0 32455 FL 3 PET H32 HAL2 0.090000 1.0080 0 32456 FL 3 PET CZ CAP 0.100000 12.0110 0 32457 FL 3 PET C2 CL 0.630000 12.0110 0 32458 FL 3 PET O21 OBL -0.520000 15.9990 0 32459 FL 3 PET O22 OSL -0.340000 15.9990 0 32460 FL 3 PET C4 CTL2 -0.050000 12.0110 0 32461 FL 3 PET H41 HAL2 0.090000 1.0080 0 32462 FL 3 PET H42 HAL2 0.090000 1.0080 0 32463 FL 4 PET CD1 CAP -0.115000 12.0110 0 32464 FL 4 PET HD1 HP 0.115000 1.0080 0 32465 FL 4 PET CE1 CAP -0.115000 12.0110 0 32466 FL 4 PET HE1 HP 0.115000 1.0080 0 32467 FL 4 PET CD2 CAP -0.115000 12.0110 0 32468 FL 4 PET HD2 HP 0.115000 1.0080 0 32469 FL 4 PET CE2 CAP -0.115000 12.0110 0 32470 FL 4 PET HE2 HP 0.115000 1.0080 0 32471 FL 4 PET CG CAP 0.100000 12.0110 0 32472 FL 4 PET C1 CL 0.630000 12.0110 0 32473 FL 4 PET O11 OBL -0.520000 15.9990 0 32474 FL 4 PET O12 OSL -0.340000 15.9990 0 32475 FL 4 PET C3 CTL2 -0.050000 12.0110 0 32476 FL 4 PET H31 HAL2 0.090000 1.0080 0 32477 FL 4 PET H32 HAL2 0.090000 1.0080 0 32478 FL 4 PET CZ CAP 0.100000 12.0110 0 32479 FL 4 PET C2 CL 0.630000 12.0110 0 32480 FL 4 PET O21 OBL -0.520000 15.9990 0 32481 FL 4 PET O22 OSL -0.340000 15.9990 0 32482 FL 4 PET C4 CTL2 -0.050000 12.0110 0 32483 FL 4 PET H41 HAL2 0.090000 1.0080 0 32484 FL 4 PET H42 HAL2 0.090000 1.0080 0 32485 FL 5 PET CD1 CAP -0.115000 12.0110 0 32486 FL 5 PET HD1 HP 0.115000 1.0080 0 32487 FL 5 PET CE1 CAP -0.115000 12.0110 0 32488 FL 5 PET HE1 HP 0.115000 1.0080 0 32489 FL 5 PET CD2 CAP -0.115000 12.0110 0 32490 FL 5 PET HD2 HP 0.115000 1.0080 0 32491 FL 5 PET CE2 CAP -0.115000 12.0110 0 32492 FL 5 PET HE2 HP 0.115000 1.0080 0 32493 FL 5 PET CG CAP 0.100000 12.0110 0 32494 FL 5 PET C1 CL 0.630000 12.0110 0 32495 FL 5 PET O11 OBL -0.520000 15.9990 0 32496 FL 5 PET O12 OSL -0.340000 15.9990 0 32497 FL 5 PET C3 CTL2 -0.050000 12.0110 0 32498 FL 5 PET H31 HAL2 0.090000 1.0080 0 32499 FL 5 PET H32 HAL2 0.090000 1.0080 0 32500 FL 5 PET CZ CAP 0.100000 12.0110 0 32501 FL 5 PET C2 CL 0.630000 12.0110 0 32502 FL 5 PET O21 OBL -0.520000 15.9990 0 32503 FL 5 PET O22 OSL -0.340000 15.9990 0 32504 FL 5 PET C4 CTL2 -0.050000 12.0110 0 32505 FL 5 PET H41 HAL2 0.090000 1.0080 0 32506 FL 5 PET H42 HAL2 0.090000 1.0080 0 32507 FL 6 PET CD1 CAP -0.115000 12.0110 0 32508 FL 6 PET HD1 HP 0.115000 1.0080 0 32509 FL 6 PET CE1 CAP -0.115000 12.0110 0 32510 FL 6 PET HE1 HP 0.115000 1.0080 0 32511 FL 6 PET CD2 CAP -0.115000 12.0110 0 32512 FL 6 PET HD2 HP 0.115000 1.0080 0 32513 FL 6 PET CE2 CAP -0.115000 12.0110 0 32514 FL 6 PET HE2 HP 0.115000 1.0080 0 32515 FL 6 PET CG CAP 0.100000 12.0110 0 32516 FL 6 PET C1 CL 0.630000 12.0110 0 32517 FL 6 PET O11 OBL -0.520000 15.9990 0 32518 FL 6 PET O12 OSL -0.340000 15.9990 0 32519 FL 6 PET C3 CTL2 -0.050000 12.0110 0 32520 FL 6 PET H31 HAL2 0.090000 1.0080 0 32521 FL 6 PET H32 HAL2 0.090000 1.0080 0 32522 FL 6 PET CZ CAP 0.100000 12.0110 0 32523 FL 6 PET C2 CL 0.630000 12.0110 0 32524 FL 6 PET O21 OBL -0.520000 15.9990 0 32525 FL 6 PET O22 OSL -0.340000 15.9990 0 32526 FL 6 PET C4 CTL2 -0.050000 12.0110 0 32527 FL 6 PET H41 HAL2 0.090000 1.0080 0 32528 FL 6 PET H42 HAL2 0.090000 1.0080 0 32529 FL 7 PET CD1 CAP -0.115000 12.0110 0 32530 FL 7 PET HD1 HP 0.115000 1.0080 0 32531 FL 7 PET CE1 CAP -0.115000 12.0110 0 32532 FL 7 PET HE1 HP 0.115000 1.0080 0 32533 FL 7 PET CD2 CAP -0.115000 12.0110 0 32534 FL 7 PET HD2 HP 0.115000 1.0080 0 32535 FL 7 PET CE2 CAP -0.115000 12.0110 0 32536 FL 7 PET HE2 HP 0.115000 1.0080 0 32537 FL 7 PET CG CAP 0.100000 12.0110 0 32538 FL 7 PET C1 CL 0.630000 12.0110 0 32539 FL 7 PET O11 OBL -0.520000 15.9990 0 32540 FL 7 PET O12 OSL -0.340000 15.9990 0 32541 FL 7 PET C3 CTL2 -0.050000 12.0110 0 32542 FL 7 PET H31 HAL2 0.090000 1.0080 0 32543 FL 7 PET H32 HAL2 0.090000 1.0080 0 32544 FL 7 PET CZ CAP 0.100000 12.0110 0 32545 FL 7 PET C2 CL 0.630000 12.0110 0 32546 FL 7 PET O21 OBL -0.520000 15.9990 0 32547 FL 7 PET O22 OSL -0.340000 15.9990 0 32548 FL 7 PET C4 CTL2 -0.050000 12.0110 0 32549 FL 7 PET H41 HAL2 0.090000 1.0080 0 32550 FL 7 PET H42 HAL2 0.090000 1.0080 0 32551 FL 8 PET CD1 CAP -0.115000 12.0110 0 32552 FL 8 PET HD1 HP 0.115000 1.0080 0 32553 FL 8 PET CE1 CAP -0.115000 12.0110 0 32554 FL 8 PET HE1 HP 0.115000 1.0080 0 32555 FL 8 PET CD2 CAP -0.115000 12.0110 0 32556 FL 8 PET HD2 HP 0.115000 1.0080 0 32557 FL 8 PET CE2 CAP -0.115000 12.0110 0 32558 FL 8 PET HE2 HP 0.115000 1.0080 0 32559 FL 8 PET CG CAP 0.100000 12.0110 0 32560 FL 8 PET C1 CL 0.630000 12.0110 0 32561 FL 8 PET O11 OBL -0.520000 15.9990 0 32562 FL 8 PET O12 OSL -0.340000 15.9990 0 32563 FL 8 PET C3 CTL2 -0.050000 12.0110 0 32564 FL 8 PET H31 HAL2 0.090000 1.0080 0 32565 FL 8 PET H32 HAL2 0.090000 1.0080 0 32566 FL 8 PET CZ CAP 0.100000 12.0110 0 32567 FL 8 PET C2 CL 0.630000 12.0110 0 32568 FL 8 PET O21 OBL -0.520000 15.9990 0 32569 FL 8 PET O22 OSL -0.340000 15.9990 0 32570 FL 8 PET C4 CTL2 -0.050000 12.0110 0 32571 FL 8 PET H41 HAL2 0.090000 1.0080 0 32572 FL 8 PET H42 HAL2 0.090000 1.0080 0 32573 FL 9 PET C1 CD 0.750000 12.0110 0 32574 FL 9 PET O11 OB -0.550000 15.9990 0 32575 FL 9 PET O12 OH1 -0.610000 15.9990 0 32576 FL 9 PET CG CAP -0.030000 12.0110 0 32577 FL 9 PET H12 H 0.440000 1.0080 0 32578 FL 9 PET CD1 CAP -0.115000 12.0110 0 32579 FL 9 PET HD1 HP 0.115000 1.0080 0 32580 FL 9 PET CE1 CAP -0.115000 12.0110 0 32581 FL 9 PET HE1 HP 0.115000 1.0080 0 32582 FL 9 PET CD2 CAP -0.115000 12.0110 0 32583 FL 9 PET HD2 HP 0.115000 1.0080 0 32584 FL 9 PET CE2 CAP -0.115000 12.0110 0 32585 FL 9 PET HE2 HP 0.115000 1.0080 0 32586 FL 9 PET CZ CAP 0.100000 12.0110 0 32587 FL 9 PET C2 CL 0.630000 12.0110 0 32588 FL 9 PET O21 OBL -0.520000 15.9990 0 32589 FL 9 PET O22 OSL -0.340000 15.9990 0 32590 FL 9 PET C4 CTL2 -0.050000 12.0110 0 32591 FL 9 PET H41 HAL2 0.090000 1.0080 0 32592 FL 9 PET H42 HAL2 0.090000 1.0080 0 32593 FM 1 PET C2 CD 0.750000 12.0110 0 32594 FM 1 PET O21 OB -0.550000 15.9990 0 32595 FM 1 PET O22 OH1 -0.610000 15.9990 0 32596 FM 1 PET CZ CAP -0.030000 12.0110 0 32597 FM 1 PET H22 H 0.440000 1.0080 0 32598 FM 1 PET CD1 CAP -0.115000 12.0110 0 32599 FM 1 PET HD1 HP 0.115000 1.0080 0 32600 FM 1 PET CE1 CAP -0.115000 12.0110 0 32601 FM 1 PET HE1 HP 0.115000 1.0080 0 32602 FM 1 PET CD2 CAP -0.115000 12.0110 0 32603 FM 1 PET HD2 HP 0.115000 1.0080 0 32604 FM 1 PET CE2 CAP -0.115000 12.0110 0 32605 FM 1 PET HE2 HP 0.115000 1.0080 0 32606 FM 1 PET CG CAP 0.100000 12.0110 0 32607 FM 1 PET C1 CL 0.630000 12.0110 0 32608 FM 1 PET O11 OBL -0.520000 15.9990 0 32609 FM 1 PET O12 OSL -0.340000 15.9990 0 32610 FM 1 PET C3 CTL2 -0.050000 12.0110 0 32611 FM 1 PET H31 HAL2 0.090000 1.0080 0 32612 FM 1 PET H32 HAL2 0.090000 1.0080 0 32613 FM 2 PET CD1 CAP -0.115000 12.0110 0 32614 FM 2 PET HD1 HP 0.115000 1.0080 0 32615 FM 2 PET CE1 CAP -0.115000 12.0110 0 32616 FM 2 PET HE1 HP 0.115000 1.0080 0 32617 FM 2 PET CD2 CAP -0.115000 12.0110 0 32618 FM 2 PET HD2 HP 0.115000 1.0080 0 32619 FM 2 PET CE2 CAP -0.115000 12.0110 0 32620 FM 2 PET HE2 HP 0.115000 1.0080 0 32621 FM 2 PET CG CAP 0.100000 12.0110 0 32622 FM 2 PET C1 CL 0.630000 12.0110 0 32623 FM 2 PET O11 OBL -0.520000 15.9990 0 32624 FM 2 PET O12 OSL -0.340000 15.9990 0 32625 FM 2 PET C3 CTL2 -0.050000 12.0110 0 32626 FM 2 PET H31 HAL2 0.090000 1.0080 0 32627 FM 2 PET H32 HAL2 0.090000 1.0080 0 32628 FM 2 PET CZ CAP 0.100000 12.0110 0 32629 FM 2 PET C2 CL 0.630000 12.0110 0 32630 FM 2 PET O21 OBL -0.520000 15.9990 0 32631 FM 2 PET O22 OSL -0.340000 15.9990 0 32632 FM 2 PET C4 CTL2 -0.050000 12.0110 0 32633 FM 2 PET H41 HAL2 0.090000 1.0080 0 32634 FM 2 PET H42 HAL2 0.090000 1.0080 0 32635 FM 3 PET CD1 CAP -0.115000 12.0110 0 32636 FM 3 PET HD1 HP 0.115000 1.0080 0 32637 FM 3 PET CE1 CAP -0.115000 12.0110 0 32638 FM 3 PET HE1 HP 0.115000 1.0080 0 32639 FM 3 PET CD2 CAP -0.115000 12.0110 0 32640 FM 3 PET HD2 HP 0.115000 1.0080 0 32641 FM 3 PET CE2 CAP -0.115000 12.0110 0 32642 FM 3 PET HE2 HP 0.115000 1.0080 0 32643 FM 3 PET CG CAP 0.100000 12.0110 0 32644 FM 3 PET C1 CL 0.630000 12.0110 0 32645 FM 3 PET O11 OBL -0.520000 15.9990 0 32646 FM 3 PET O12 OSL -0.340000 15.9990 0 32647 FM 3 PET C3 CTL2 -0.050000 12.0110 0 32648 FM 3 PET H31 HAL2 0.090000 1.0080 0 32649 FM 3 PET H32 HAL2 0.090000 1.0080 0 32650 FM 3 PET CZ CAP 0.100000 12.0110 0 32651 FM 3 PET C2 CL 0.630000 12.0110 0 32652 FM 3 PET O21 OBL -0.520000 15.9990 0 32653 FM 3 PET O22 OSL -0.340000 15.9990 0 32654 FM 3 PET C4 CTL2 -0.050000 12.0110 0 32655 FM 3 PET H41 HAL2 0.090000 1.0080 0 32656 FM 3 PET H42 HAL2 0.090000 1.0080 0 32657 FM 4 PET CD1 CAP -0.115000 12.0110 0 32658 FM 4 PET HD1 HP 0.115000 1.0080 0 32659 FM 4 PET CE1 CAP -0.115000 12.0110 0 32660 FM 4 PET HE1 HP 0.115000 1.0080 0 32661 FM 4 PET CD2 CAP -0.115000 12.0110 0 32662 FM 4 PET HD2 HP 0.115000 1.0080 0 32663 FM 4 PET CE2 CAP -0.115000 12.0110 0 32664 FM 4 PET HE2 HP 0.115000 1.0080 0 32665 FM 4 PET CG CAP 0.100000 12.0110 0 32666 FM 4 PET C1 CL 0.630000 12.0110 0 32667 FM 4 PET O11 OBL -0.520000 15.9990 0 32668 FM 4 PET O12 OSL -0.340000 15.9990 0 32669 FM 4 PET C3 CTL2 -0.050000 12.0110 0 32670 FM 4 PET H31 HAL2 0.090000 1.0080 0 32671 FM 4 PET H32 HAL2 0.090000 1.0080 0 32672 FM 4 PET CZ CAP 0.100000 12.0110 0 32673 FM 4 PET C2 CL 0.630000 12.0110 0 32674 FM 4 PET O21 OBL -0.520000 15.9990 0 32675 FM 4 PET O22 OSL -0.340000 15.9990 0 32676 FM 4 PET C4 CTL2 -0.050000 12.0110 0 32677 FM 4 PET H41 HAL2 0.090000 1.0080 0 32678 FM 4 PET H42 HAL2 0.090000 1.0080 0 32679 FM 5 PET CD1 CAP -0.115000 12.0110 0 32680 FM 5 PET HD1 HP 0.115000 1.0080 0 32681 FM 5 PET CE1 CAP -0.115000 12.0110 0 32682 FM 5 PET HE1 HP 0.115000 1.0080 0 32683 FM 5 PET CD2 CAP -0.115000 12.0110 0 32684 FM 5 PET HD2 HP 0.115000 1.0080 0 32685 FM 5 PET CE2 CAP -0.115000 12.0110 0 32686 FM 5 PET HE2 HP 0.115000 1.0080 0 32687 FM 5 PET CG CAP 0.100000 12.0110 0 32688 FM 5 PET C1 CL 0.630000 12.0110 0 32689 FM 5 PET O11 OBL -0.520000 15.9990 0 32690 FM 5 PET O12 OSL -0.340000 15.9990 0 32691 FM 5 PET C3 CTL2 -0.050000 12.0110 0 32692 FM 5 PET H31 HAL2 0.090000 1.0080 0 32693 FM 5 PET H32 HAL2 0.090000 1.0080 0 32694 FM 5 PET CZ CAP 0.100000 12.0110 0 32695 FM 5 PET C2 CL 0.630000 12.0110 0 32696 FM 5 PET O21 OBL -0.520000 15.9990 0 32697 FM 5 PET O22 OSL -0.340000 15.9990 0 32698 FM 5 PET C4 CTL2 -0.050000 12.0110 0 32699 FM 5 PET H41 HAL2 0.090000 1.0080 0 32700 FM 5 PET H42 HAL2 0.090000 1.0080 0 32701 FM 6 PET CD1 CAP -0.115000 12.0110 0 32702 FM 6 PET HD1 HP 0.115000 1.0080 0 32703 FM 6 PET CE1 CAP -0.115000 12.0110 0 32704 FM 6 PET HE1 HP 0.115000 1.0080 0 32705 FM 6 PET CD2 CAP -0.115000 12.0110 0 32706 FM 6 PET HD2 HP 0.115000 1.0080 0 32707 FM 6 PET CE2 CAP -0.115000 12.0110 0 32708 FM 6 PET HE2 HP 0.115000 1.0080 0 32709 FM 6 PET CG CAP 0.100000 12.0110 0 32710 FM 6 PET C1 CL 0.630000 12.0110 0 32711 FM 6 PET O11 OBL -0.520000 15.9990 0 32712 FM 6 PET O12 OSL -0.340000 15.9990 0 32713 FM 6 PET C3 CTL2 -0.050000 12.0110 0 32714 FM 6 PET H31 HAL2 0.090000 1.0080 0 32715 FM 6 PET H32 HAL2 0.090000 1.0080 0 32716 FM 6 PET CZ CAP 0.100000 12.0110 0 32717 FM 6 PET C2 CL 0.630000 12.0110 0 32718 FM 6 PET O21 OBL -0.520000 15.9990 0 32719 FM 6 PET O22 OSL -0.340000 15.9990 0 32720 FM 6 PET C4 CTL2 -0.050000 12.0110 0 32721 FM 6 PET H41 HAL2 0.090000 1.0080 0 32722 FM 6 PET H42 HAL2 0.090000 1.0080 0 32723 FM 7 PET CD1 CAP -0.115000 12.0110 0 32724 FM 7 PET HD1 HP 0.115000 1.0080 0 32725 FM 7 PET CE1 CAP -0.115000 12.0110 0 32726 FM 7 PET HE1 HP 0.115000 1.0080 0 32727 FM 7 PET CD2 CAP -0.115000 12.0110 0 32728 FM 7 PET HD2 HP 0.115000 1.0080 0 32729 FM 7 PET CE2 CAP -0.115000 12.0110 0 32730 FM 7 PET HE2 HP 0.115000 1.0080 0 32731 FM 7 PET CG CAP 0.100000 12.0110 0 32732 FM 7 PET C1 CL 0.630000 12.0110 0 32733 FM 7 PET O11 OBL -0.520000 15.9990 0 32734 FM 7 PET O12 OSL -0.340000 15.9990 0 32735 FM 7 PET C3 CTL2 -0.050000 12.0110 0 32736 FM 7 PET H31 HAL2 0.090000 1.0080 0 32737 FM 7 PET H32 HAL2 0.090000 1.0080 0 32738 FM 7 PET CZ CAP 0.100000 12.0110 0 32739 FM 7 PET C2 CL 0.630000 12.0110 0 32740 FM 7 PET O21 OBL -0.520000 15.9990 0 32741 FM 7 PET O22 OSL -0.340000 15.9990 0 32742 FM 7 PET C4 CTL2 -0.050000 12.0110 0 32743 FM 7 PET H41 HAL2 0.090000 1.0080 0 32744 FM 7 PET H42 HAL2 0.090000 1.0080 0 32745 FM 8 PET CD1 CAP -0.115000 12.0110 0 32746 FM 8 PET HD1 HP 0.115000 1.0080 0 32747 FM 8 PET CE1 CAP -0.115000 12.0110 0 32748 FM 8 PET HE1 HP 0.115000 1.0080 0 32749 FM 8 PET CD2 CAP -0.115000 12.0110 0 32750 FM 8 PET HD2 HP 0.115000 1.0080 0 32751 FM 8 PET CE2 CAP -0.115000 12.0110 0 32752 FM 8 PET HE2 HP 0.115000 1.0080 0 32753 FM 8 PET CG CAP 0.100000 12.0110 0 32754 FM 8 PET C1 CL 0.630000 12.0110 0 32755 FM 8 PET O11 OBL -0.520000 15.9990 0 32756 FM 8 PET O12 OSL -0.340000 15.9990 0 32757 FM 8 PET C3 CTL2 -0.050000 12.0110 0 32758 FM 8 PET H31 HAL2 0.090000 1.0080 0 32759 FM 8 PET H32 HAL2 0.090000 1.0080 0 32760 FM 8 PET CZ CAP 0.100000 12.0110 0 32761 FM 8 PET C2 CL 0.630000 12.0110 0 32762 FM 8 PET O21 OBL -0.520000 15.9990 0 32763 FM 8 PET O22 OSL -0.340000 15.9990 0 32764 FM 8 PET C4 CTL2 -0.050000 12.0110 0 32765 FM 8 PET H41 HAL2 0.090000 1.0080 0 32766 FM 8 PET H42 HAL2 0.090000 1.0080 0 32767 FM 9 PET C1 CD 0.750000 12.0110 0 32768 FM 9 PET O11 OB -0.550000 15.9990 0 32769 FM 9 PET O12 OH1 -0.610000 15.9990 0 32770 FM 9 PET CG CAP -0.030000 12.0110 0 32771 FM 9 PET H12 H 0.440000 1.0080 0 32772 FM 9 PET CD1 CAP -0.115000 12.0110 0 32773 FM 9 PET HD1 HP 0.115000 1.0080 0 32774 FM 9 PET CE1 CAP -0.115000 12.0110 0 32775 FM 9 PET HE1 HP 0.115000 1.0080 0 32776 FM 9 PET CD2 CAP -0.115000 12.0110 0 32777 FM 9 PET HD2 HP 0.115000 1.0080 0 32778 FM 9 PET CE2 CAP -0.115000 12.0110 0 32779 FM 9 PET HE2 HP 0.115000 1.0080 0 32780 FM 9 PET CZ CAP 0.100000 12.0110 0 32781 FM 9 PET C2 CL 0.630000 12.0110 0 32782 FM 9 PET O21 OBL -0.520000 15.9990 0 32783 FM 9 PET O22 OSL -0.340000 15.9990 0 32784 FM 9 PET C4 CTL2 -0.050000 12.0110 0 32785 FM 9 PET H41 HAL2 0.090000 1.0080 0 32786 FM 9 PET H42 HAL2 0.090000 1.0080 0 32787 FN 1 PET C2 CD 0.750000 12.0110 0 32788 FN 1 PET O21 OB -0.550000 15.9990 0 32789 FN 1 PET O22 OH1 -0.610000 15.9990 0 32790 FN 1 PET CZ CAP -0.030000 12.0110 0 32791 FN 1 PET H22 H 0.440000 1.0080 0 32792 FN 1 PET CD1 CAP -0.115000 12.0110 0 32793 FN 1 PET HD1 HP 0.115000 1.0080 0 32794 FN 1 PET CE1 CAP -0.115000 12.0110 0 32795 FN 1 PET HE1 HP 0.115000 1.0080 0 32796 FN 1 PET CD2 CAP -0.115000 12.0110 0 32797 FN 1 PET HD2 HP 0.115000 1.0080 0 32798 FN 1 PET CE2 CAP -0.115000 12.0110 0 32799 FN 1 PET HE2 HP 0.115000 1.0080 0 32800 FN 1 PET CG CAP 0.100000 12.0110 0 32801 FN 1 PET C1 CL 0.630000 12.0110 0 32802 FN 1 PET O11 OBL -0.520000 15.9990 0 32803 FN 1 PET O12 OSL -0.340000 15.9990 0 32804 FN 1 PET C3 CTL2 -0.050000 12.0110 0 32805 FN 1 PET H31 HAL2 0.090000 1.0080 0 32806 FN 1 PET H32 HAL2 0.090000 1.0080 0 32807 FN 2 PET CD1 CAP -0.115000 12.0110 0 32808 FN 2 PET HD1 HP 0.115000 1.0080 0 32809 FN 2 PET CE1 CAP -0.115000 12.0110 0 32810 FN 2 PET HE1 HP 0.115000 1.0080 0 32811 FN 2 PET CD2 CAP -0.115000 12.0110 0 32812 FN 2 PET HD2 HP 0.115000 1.0080 0 32813 FN 2 PET CE2 CAP -0.115000 12.0110 0 32814 FN 2 PET HE2 HP 0.115000 1.0080 0 32815 FN 2 PET CG CAP 0.100000 12.0110 0 32816 FN 2 PET C1 CL 0.630000 12.0110 0 32817 FN 2 PET O11 OBL -0.520000 15.9990 0 32818 FN 2 PET O12 OSL -0.340000 15.9990 0 32819 FN 2 PET C3 CTL2 -0.050000 12.0110 0 32820 FN 2 PET H31 HAL2 0.090000 1.0080 0 32821 FN 2 PET H32 HAL2 0.090000 1.0080 0 32822 FN 2 PET CZ CAP 0.100000 12.0110 0 32823 FN 2 PET C2 CL 0.630000 12.0110 0 32824 FN 2 PET O21 OBL -0.520000 15.9990 0 32825 FN 2 PET O22 OSL -0.340000 15.9990 0 32826 FN 2 PET C4 CTL2 -0.050000 12.0110 0 32827 FN 2 PET H41 HAL2 0.090000 1.0080 0 32828 FN 2 PET H42 HAL2 0.090000 1.0080 0 32829 FN 3 PET CD1 CAP -0.115000 12.0110 0 32830 FN 3 PET HD1 HP 0.115000 1.0080 0 32831 FN 3 PET CE1 CAP -0.115000 12.0110 0 32832 FN 3 PET HE1 HP 0.115000 1.0080 0 32833 FN 3 PET CD2 CAP -0.115000 12.0110 0 32834 FN 3 PET HD2 HP 0.115000 1.0080 0 32835 FN 3 PET CE2 CAP -0.115000 12.0110 0 32836 FN 3 PET HE2 HP 0.115000 1.0080 0 32837 FN 3 PET CG CAP 0.100000 12.0110 0 32838 FN 3 PET C1 CL 0.630000 12.0110 0 32839 FN 3 PET O11 OBL -0.520000 15.9990 0 32840 FN 3 PET O12 OSL -0.340000 15.9990 0 32841 FN 3 PET C3 CTL2 -0.050000 12.0110 0 32842 FN 3 PET H31 HAL2 0.090000 1.0080 0 32843 FN 3 PET H32 HAL2 0.090000 1.0080 0 32844 FN 3 PET CZ CAP 0.100000 12.0110 0 32845 FN 3 PET C2 CL 0.630000 12.0110 0 32846 FN 3 PET O21 OBL -0.520000 15.9990 0 32847 FN 3 PET O22 OSL -0.340000 15.9990 0 32848 FN 3 PET C4 CTL2 -0.050000 12.0110 0 32849 FN 3 PET H41 HAL2 0.090000 1.0080 0 32850 FN 3 PET H42 HAL2 0.090000 1.0080 0 32851 FN 4 PET CD1 CAP -0.115000 12.0110 0 32852 FN 4 PET HD1 HP 0.115000 1.0080 0 32853 FN 4 PET CE1 CAP -0.115000 12.0110 0 32854 FN 4 PET HE1 HP 0.115000 1.0080 0 32855 FN 4 PET CD2 CAP -0.115000 12.0110 0 32856 FN 4 PET HD2 HP 0.115000 1.0080 0 32857 FN 4 PET CE2 CAP -0.115000 12.0110 0 32858 FN 4 PET HE2 HP 0.115000 1.0080 0 32859 FN 4 PET CG CAP 0.100000 12.0110 0 32860 FN 4 PET C1 CL 0.630000 12.0110 0 32861 FN 4 PET O11 OBL -0.520000 15.9990 0 32862 FN 4 PET O12 OSL -0.340000 15.9990 0 32863 FN 4 PET C3 CTL2 -0.050000 12.0110 0 32864 FN 4 PET H31 HAL2 0.090000 1.0080 0 32865 FN 4 PET H32 HAL2 0.090000 1.0080 0 32866 FN 4 PET CZ CAP 0.100000 12.0110 0 32867 FN 4 PET C2 CL 0.630000 12.0110 0 32868 FN 4 PET O21 OBL -0.520000 15.9990 0 32869 FN 4 PET O22 OSL -0.340000 15.9990 0 32870 FN 4 PET C4 CTL2 -0.050000 12.0110 0 32871 FN 4 PET H41 HAL2 0.090000 1.0080 0 32872 FN 4 PET H42 HAL2 0.090000 1.0080 0 32873 FN 5 PET CD1 CAP -0.115000 12.0110 0 32874 FN 5 PET HD1 HP 0.115000 1.0080 0 32875 FN 5 PET CE1 CAP -0.115000 12.0110 0 32876 FN 5 PET HE1 HP 0.115000 1.0080 0 32877 FN 5 PET CD2 CAP -0.115000 12.0110 0 32878 FN 5 PET HD2 HP 0.115000 1.0080 0 32879 FN 5 PET CE2 CAP -0.115000 12.0110 0 32880 FN 5 PET HE2 HP 0.115000 1.0080 0 32881 FN 5 PET CG CAP 0.100000 12.0110 0 32882 FN 5 PET C1 CL 0.630000 12.0110 0 32883 FN 5 PET O11 OBL -0.520000 15.9990 0 32884 FN 5 PET O12 OSL -0.340000 15.9990 0 32885 FN 5 PET C3 CTL2 -0.050000 12.0110 0 32886 FN 5 PET H31 HAL2 0.090000 1.0080 0 32887 FN 5 PET H32 HAL2 0.090000 1.0080 0 32888 FN 5 PET CZ CAP 0.100000 12.0110 0 32889 FN 5 PET C2 CL 0.630000 12.0110 0 32890 FN 5 PET O21 OBL -0.520000 15.9990 0 32891 FN 5 PET O22 OSL -0.340000 15.9990 0 32892 FN 5 PET C4 CTL2 -0.050000 12.0110 0 32893 FN 5 PET H41 HAL2 0.090000 1.0080 0 32894 FN 5 PET H42 HAL2 0.090000 1.0080 0 32895 FN 6 PET CD1 CAP -0.115000 12.0110 0 32896 FN 6 PET HD1 HP 0.115000 1.0080 0 32897 FN 6 PET CE1 CAP -0.115000 12.0110 0 32898 FN 6 PET HE1 HP 0.115000 1.0080 0 32899 FN 6 PET CD2 CAP -0.115000 12.0110 0 32900 FN 6 PET HD2 HP 0.115000 1.0080 0 32901 FN 6 PET CE2 CAP -0.115000 12.0110 0 32902 FN 6 PET HE2 HP 0.115000 1.0080 0 32903 FN 6 PET CG CAP 0.100000 12.0110 0 32904 FN 6 PET C1 CL 0.630000 12.0110 0 32905 FN 6 PET O11 OBL -0.520000 15.9990 0 32906 FN 6 PET O12 OSL -0.340000 15.9990 0 32907 FN 6 PET C3 CTL2 -0.050000 12.0110 0 32908 FN 6 PET H31 HAL2 0.090000 1.0080 0 32909 FN 6 PET H32 HAL2 0.090000 1.0080 0 32910 FN 6 PET CZ CAP 0.100000 12.0110 0 32911 FN 6 PET C2 CL 0.630000 12.0110 0 32912 FN 6 PET O21 OBL -0.520000 15.9990 0 32913 FN 6 PET O22 OSL -0.340000 15.9990 0 32914 FN 6 PET C4 CTL2 -0.050000 12.0110 0 32915 FN 6 PET H41 HAL2 0.090000 1.0080 0 32916 FN 6 PET H42 HAL2 0.090000 1.0080 0 32917 FN 7 PET CD1 CAP -0.115000 12.0110 0 32918 FN 7 PET HD1 HP 0.115000 1.0080 0 32919 FN 7 PET CE1 CAP -0.115000 12.0110 0 32920 FN 7 PET HE1 HP 0.115000 1.0080 0 32921 FN 7 PET CD2 CAP -0.115000 12.0110 0 32922 FN 7 PET HD2 HP 0.115000 1.0080 0 32923 FN 7 PET CE2 CAP -0.115000 12.0110 0 32924 FN 7 PET HE2 HP 0.115000 1.0080 0 32925 FN 7 PET CG CAP 0.100000 12.0110 0 32926 FN 7 PET C1 CL 0.630000 12.0110 0 32927 FN 7 PET O11 OBL -0.520000 15.9990 0 32928 FN 7 PET O12 OSL -0.340000 15.9990 0 32929 FN 7 PET C3 CTL2 -0.050000 12.0110 0 32930 FN 7 PET H31 HAL2 0.090000 1.0080 0 32931 FN 7 PET H32 HAL2 0.090000 1.0080 0 32932 FN 7 PET CZ CAP 0.100000 12.0110 0 32933 FN 7 PET C2 CL 0.630000 12.0110 0 32934 FN 7 PET O21 OBL -0.520000 15.9990 0 32935 FN 7 PET O22 OSL -0.340000 15.9990 0 32936 FN 7 PET C4 CTL2 -0.050000 12.0110 0 32937 FN 7 PET H41 HAL2 0.090000 1.0080 0 32938 FN 7 PET H42 HAL2 0.090000 1.0080 0 32939 FN 8 PET CD1 CAP -0.115000 12.0110 0 32940 FN 8 PET HD1 HP 0.115000 1.0080 0 32941 FN 8 PET CE1 CAP -0.115000 12.0110 0 32942 FN 8 PET HE1 HP 0.115000 1.0080 0 32943 FN 8 PET CD2 CAP -0.115000 12.0110 0 32944 FN 8 PET HD2 HP 0.115000 1.0080 0 32945 FN 8 PET CE2 CAP -0.115000 12.0110 0 32946 FN 8 PET HE2 HP 0.115000 1.0080 0 32947 FN 8 PET CG CAP 0.100000 12.0110 0 32948 FN 8 PET C1 CL 0.630000 12.0110 0 32949 FN 8 PET O11 OBL -0.520000 15.9990 0 32950 FN 8 PET O12 OSL -0.340000 15.9990 0 32951 FN 8 PET C3 CTL2 -0.050000 12.0110 0 32952 FN 8 PET H31 HAL2 0.090000 1.0080 0 32953 FN 8 PET H32 HAL2 0.090000 1.0080 0 32954 FN 8 PET CZ CAP 0.100000 12.0110 0 32955 FN 8 PET C2 CL 0.630000 12.0110 0 32956 FN 8 PET O21 OBL -0.520000 15.9990 0 32957 FN 8 PET O22 OSL -0.340000 15.9990 0 32958 FN 8 PET C4 CTL2 -0.050000 12.0110 0 32959 FN 8 PET H41 HAL2 0.090000 1.0080 0 32960 FN 8 PET H42 HAL2 0.090000 1.0080 0 32961 FN 9 PET C1 CD 0.750000 12.0110 0 32962 FN 9 PET O11 OB -0.550000 15.9990 0 32963 FN 9 PET O12 OH1 -0.610000 15.9990 0 32964 FN 9 PET CG CAP -0.030000 12.0110 0 32965 FN 9 PET H12 H 0.440000 1.0080 0 32966 FN 9 PET CD1 CAP -0.115000 12.0110 0 32967 FN 9 PET HD1 HP 0.115000 1.0080 0 32968 FN 9 PET CE1 CAP -0.115000 12.0110 0 32969 FN 9 PET HE1 HP 0.115000 1.0080 0 32970 FN 9 PET CD2 CAP -0.115000 12.0110 0 32971 FN 9 PET HD2 HP 0.115000 1.0080 0 32972 FN 9 PET CE2 CAP -0.115000 12.0110 0 32973 FN 9 PET HE2 HP 0.115000 1.0080 0 32974 FN 9 PET CZ CAP 0.100000 12.0110 0 32975 FN 9 PET C2 CL 0.630000 12.0110 0 32976 FN 9 PET O21 OBL -0.520000 15.9990 0 32977 FN 9 PET O22 OSL -0.340000 15.9990 0 32978 FN 9 PET C4 CTL2 -0.050000 12.0110 0 32979 FN 9 PET H41 HAL2 0.090000 1.0080 0 32980 FN 9 PET H42 HAL2 0.090000 1.0080 0 32981 FO 1 PET C2 CD 0.750000 12.0110 0 32982 FO 1 PET O21 OB -0.550000 15.9990 0 32983 FO 1 PET O22 OH1 -0.610000 15.9990 0 32984 FO 1 PET CZ CAP -0.030000 12.0110 0 32985 FO 1 PET H22 H 0.440000 1.0080 0 32986 FO 1 PET CD1 CAP -0.115000 12.0110 0 32987 FO 1 PET HD1 HP 0.115000 1.0080 0 32988 FO 1 PET CE1 CAP -0.115000 12.0110 0 32989 FO 1 PET HE1 HP 0.115000 1.0080 0 32990 FO 1 PET CD2 CAP -0.115000 12.0110 0 32991 FO 1 PET HD2 HP 0.115000 1.0080 0 32992 FO 1 PET CE2 CAP -0.115000 12.0110 0 32993 FO 1 PET HE2 HP 0.115000 1.0080 0 32994 FO 1 PET CG CAP 0.100000 12.0110 0 32995 FO 1 PET C1 CL 0.630000 12.0110 0 32996 FO 1 PET O11 OBL -0.520000 15.9990 0 32997 FO 1 PET O12 OSL -0.340000 15.9990 0 32998 FO 1 PET C3 CTL2 -0.050000 12.0110 0 32999 FO 1 PET H31 HAL2 0.090000 1.0080 0 33000 FO 1 PET H32 HAL2 0.090000 1.0080 0 33001 FO 2 PET CD1 CAP -0.115000 12.0110 0 33002 FO 2 PET HD1 HP 0.115000 1.0080 0 33003 FO 2 PET CE1 CAP -0.115000 12.0110 0 33004 FO 2 PET HE1 HP 0.115000 1.0080 0 33005 FO 2 PET CD2 CAP -0.115000 12.0110 0 33006 FO 2 PET HD2 HP 0.115000 1.0080 0 33007 FO 2 PET CE2 CAP -0.115000 12.0110 0 33008 FO 2 PET HE2 HP 0.115000 1.0080 0 33009 FO 2 PET CG CAP 0.100000 12.0110 0 33010 FO 2 PET C1 CL 0.630000 12.0110 0 33011 FO 2 PET O11 OBL -0.520000 15.9990 0 33012 FO 2 PET O12 OSL -0.340000 15.9990 0 33013 FO 2 PET C3 CTL2 -0.050000 12.0110 0 33014 FO 2 PET H31 HAL2 0.090000 1.0080 0 33015 FO 2 PET H32 HAL2 0.090000 1.0080 0 33016 FO 2 PET CZ CAP 0.100000 12.0110 0 33017 FO 2 PET C2 CL 0.630000 12.0110 0 33018 FO 2 PET O21 OBL -0.520000 15.9990 0 33019 FO 2 PET O22 OSL -0.340000 15.9990 0 33020 FO 2 PET C4 CTL2 -0.050000 12.0110 0 33021 FO 2 PET H41 HAL2 0.090000 1.0080 0 33022 FO 2 PET H42 HAL2 0.090000 1.0080 0 33023 FO 3 PET CD1 CAP -0.115000 12.0110 0 33024 FO 3 PET HD1 HP 0.115000 1.0080 0 33025 FO 3 PET CE1 CAP -0.115000 12.0110 0 33026 FO 3 PET HE1 HP 0.115000 1.0080 0 33027 FO 3 PET CD2 CAP -0.115000 12.0110 0 33028 FO 3 PET HD2 HP 0.115000 1.0080 0 33029 FO 3 PET CE2 CAP -0.115000 12.0110 0 33030 FO 3 PET HE2 HP 0.115000 1.0080 0 33031 FO 3 PET CG CAP 0.100000 12.0110 0 33032 FO 3 PET C1 CL 0.630000 12.0110 0 33033 FO 3 PET O11 OBL -0.520000 15.9990 0 33034 FO 3 PET O12 OSL -0.340000 15.9990 0 33035 FO 3 PET C3 CTL2 -0.050000 12.0110 0 33036 FO 3 PET H31 HAL2 0.090000 1.0080 0 33037 FO 3 PET H32 HAL2 0.090000 1.0080 0 33038 FO 3 PET CZ CAP 0.100000 12.0110 0 33039 FO 3 PET C2 CL 0.630000 12.0110 0 33040 FO 3 PET O21 OBL -0.520000 15.9990 0 33041 FO 3 PET O22 OSL -0.340000 15.9990 0 33042 FO 3 PET C4 CTL2 -0.050000 12.0110 0 33043 FO 3 PET H41 HAL2 0.090000 1.0080 0 33044 FO 3 PET H42 HAL2 0.090000 1.0080 0 33045 FO 4 PET CD1 CAP -0.115000 12.0110 0 33046 FO 4 PET HD1 HP 0.115000 1.0080 0 33047 FO 4 PET CE1 CAP -0.115000 12.0110 0 33048 FO 4 PET HE1 HP 0.115000 1.0080 0 33049 FO 4 PET CD2 CAP -0.115000 12.0110 0 33050 FO 4 PET HD2 HP 0.115000 1.0080 0 33051 FO 4 PET CE2 CAP -0.115000 12.0110 0 33052 FO 4 PET HE2 HP 0.115000 1.0080 0 33053 FO 4 PET CG CAP 0.100000 12.0110 0 33054 FO 4 PET C1 CL 0.630000 12.0110 0 33055 FO 4 PET O11 OBL -0.520000 15.9990 0 33056 FO 4 PET O12 OSL -0.340000 15.9990 0 33057 FO 4 PET C3 CTL2 -0.050000 12.0110 0 33058 FO 4 PET H31 HAL2 0.090000 1.0080 0 33059 FO 4 PET H32 HAL2 0.090000 1.0080 0 33060 FO 4 PET CZ CAP 0.100000 12.0110 0 33061 FO 4 PET C2 CL 0.630000 12.0110 0 33062 FO 4 PET O21 OBL -0.520000 15.9990 0 33063 FO 4 PET O22 OSL -0.340000 15.9990 0 33064 FO 4 PET C4 CTL2 -0.050000 12.0110 0 33065 FO 4 PET H41 HAL2 0.090000 1.0080 0 33066 FO 4 PET H42 HAL2 0.090000 1.0080 0 33067 FO 5 PET CD1 CAP -0.115000 12.0110 0 33068 FO 5 PET HD1 HP 0.115000 1.0080 0 33069 FO 5 PET CE1 CAP -0.115000 12.0110 0 33070 FO 5 PET HE1 HP 0.115000 1.0080 0 33071 FO 5 PET CD2 CAP -0.115000 12.0110 0 33072 FO 5 PET HD2 HP 0.115000 1.0080 0 33073 FO 5 PET CE2 CAP -0.115000 12.0110 0 33074 FO 5 PET HE2 HP 0.115000 1.0080 0 33075 FO 5 PET CG CAP 0.100000 12.0110 0 33076 FO 5 PET C1 CL 0.630000 12.0110 0 33077 FO 5 PET O11 OBL -0.520000 15.9990 0 33078 FO 5 PET O12 OSL -0.340000 15.9990 0 33079 FO 5 PET C3 CTL2 -0.050000 12.0110 0 33080 FO 5 PET H31 HAL2 0.090000 1.0080 0 33081 FO 5 PET H32 HAL2 0.090000 1.0080 0 33082 FO 5 PET CZ CAP 0.100000 12.0110 0 33083 FO 5 PET C2 CL 0.630000 12.0110 0 33084 FO 5 PET O21 OBL -0.520000 15.9990 0 33085 FO 5 PET O22 OSL -0.340000 15.9990 0 33086 FO 5 PET C4 CTL2 -0.050000 12.0110 0 33087 FO 5 PET H41 HAL2 0.090000 1.0080 0 33088 FO 5 PET H42 HAL2 0.090000 1.0080 0 33089 FO 6 PET CD1 CAP -0.115000 12.0110 0 33090 FO 6 PET HD1 HP 0.115000 1.0080 0 33091 FO 6 PET CE1 CAP -0.115000 12.0110 0 33092 FO 6 PET HE1 HP 0.115000 1.0080 0 33093 FO 6 PET CD2 CAP -0.115000 12.0110 0 33094 FO 6 PET HD2 HP 0.115000 1.0080 0 33095 FO 6 PET CE2 CAP -0.115000 12.0110 0 33096 FO 6 PET HE2 HP 0.115000 1.0080 0 33097 FO 6 PET CG CAP 0.100000 12.0110 0 33098 FO 6 PET C1 CL 0.630000 12.0110 0 33099 FO 6 PET O11 OBL -0.520000 15.9990 0 33100 FO 6 PET O12 OSL -0.340000 15.9990 0 33101 FO 6 PET C3 CTL2 -0.050000 12.0110 0 33102 FO 6 PET H31 HAL2 0.090000 1.0080 0 33103 FO 6 PET H32 HAL2 0.090000 1.0080 0 33104 FO 6 PET CZ CAP 0.100000 12.0110 0 33105 FO 6 PET C2 CL 0.630000 12.0110 0 33106 FO 6 PET O21 OBL -0.520000 15.9990 0 33107 FO 6 PET O22 OSL -0.340000 15.9990 0 33108 FO 6 PET C4 CTL2 -0.050000 12.0110 0 33109 FO 6 PET H41 HAL2 0.090000 1.0080 0 33110 FO 6 PET H42 HAL2 0.090000 1.0080 0 33111 FO 7 PET CD1 CAP -0.115000 12.0110 0 33112 FO 7 PET HD1 HP 0.115000 1.0080 0 33113 FO 7 PET CE1 CAP -0.115000 12.0110 0 33114 FO 7 PET HE1 HP 0.115000 1.0080 0 33115 FO 7 PET CD2 CAP -0.115000 12.0110 0 33116 FO 7 PET HD2 HP 0.115000 1.0080 0 33117 FO 7 PET CE2 CAP -0.115000 12.0110 0 33118 FO 7 PET HE2 HP 0.115000 1.0080 0 33119 FO 7 PET CG CAP 0.100000 12.0110 0 33120 FO 7 PET C1 CL 0.630000 12.0110 0 33121 FO 7 PET O11 OBL -0.520000 15.9990 0 33122 FO 7 PET O12 OSL -0.340000 15.9990 0 33123 FO 7 PET C3 CTL2 -0.050000 12.0110 0 33124 FO 7 PET H31 HAL2 0.090000 1.0080 0 33125 FO 7 PET H32 HAL2 0.090000 1.0080 0 33126 FO 7 PET CZ CAP 0.100000 12.0110 0 33127 FO 7 PET C2 CL 0.630000 12.0110 0 33128 FO 7 PET O21 OBL -0.520000 15.9990 0 33129 FO 7 PET O22 OSL -0.340000 15.9990 0 33130 FO 7 PET C4 CTL2 -0.050000 12.0110 0 33131 FO 7 PET H41 HAL2 0.090000 1.0080 0 33132 FO 7 PET H42 HAL2 0.090000 1.0080 0 33133 FO 8 PET CD1 CAP -0.115000 12.0110 0 33134 FO 8 PET HD1 HP 0.115000 1.0080 0 33135 FO 8 PET CE1 CAP -0.115000 12.0110 0 33136 FO 8 PET HE1 HP 0.115000 1.0080 0 33137 FO 8 PET CD2 CAP -0.115000 12.0110 0 33138 FO 8 PET HD2 HP 0.115000 1.0080 0 33139 FO 8 PET CE2 CAP -0.115000 12.0110 0 33140 FO 8 PET HE2 HP 0.115000 1.0080 0 33141 FO 8 PET CG CAP 0.100000 12.0110 0 33142 FO 8 PET C1 CL 0.630000 12.0110 0 33143 FO 8 PET O11 OBL -0.520000 15.9990 0 33144 FO 8 PET O12 OSL -0.340000 15.9990 0 33145 FO 8 PET C3 CTL2 -0.050000 12.0110 0 33146 FO 8 PET H31 HAL2 0.090000 1.0080 0 33147 FO 8 PET H32 HAL2 0.090000 1.0080 0 33148 FO 8 PET CZ CAP 0.100000 12.0110 0 33149 FO 8 PET C2 CL 0.630000 12.0110 0 33150 FO 8 PET O21 OBL -0.520000 15.9990 0 33151 FO 8 PET O22 OSL -0.340000 15.9990 0 33152 FO 8 PET C4 CTL2 -0.050000 12.0110 0 33153 FO 8 PET H41 HAL2 0.090000 1.0080 0 33154 FO 8 PET H42 HAL2 0.090000 1.0080 0 33155 FO 9 PET C1 CD 0.750000 12.0110 0 33156 FO 9 PET O11 OB -0.550000 15.9990 0 33157 FO 9 PET O12 OH1 -0.610000 15.9990 0 33158 FO 9 PET CG CAP -0.030000 12.0110 0 33159 FO 9 PET H12 H 0.440000 1.0080 0 33160 FO 9 PET CD1 CAP -0.115000 12.0110 0 33161 FO 9 PET HD1 HP 0.115000 1.0080 0 33162 FO 9 PET CE1 CAP -0.115000 12.0110 0 33163 FO 9 PET HE1 HP 0.115000 1.0080 0 33164 FO 9 PET CD2 CAP -0.115000 12.0110 0 33165 FO 9 PET HD2 HP 0.115000 1.0080 0 33166 FO 9 PET CE2 CAP -0.115000 12.0110 0 33167 FO 9 PET HE2 HP 0.115000 1.0080 0 33168 FO 9 PET CZ CAP 0.100000 12.0110 0 33169 FO 9 PET C2 CL 0.630000 12.0110 0 33170 FO 9 PET O21 OBL -0.520000 15.9990 0 33171 FO 9 PET O22 OSL -0.340000 15.9990 0 33172 FO 9 PET C4 CTL2 -0.050000 12.0110 0 33173 FO 9 PET H41 HAL2 0.090000 1.0080 0 33174 FO 9 PET H42 HAL2 0.090000 1.0080 0 33175 FP 1 PET C2 CD 0.750000 12.0110 0 33176 FP 1 PET O21 OB -0.550000 15.9990 0 33177 FP 1 PET O22 OH1 -0.610000 15.9990 0 33178 FP 1 PET CZ CAP -0.030000 12.0110 0 33179 FP 1 PET H22 H 0.440000 1.0080 0 33180 FP 1 PET CD1 CAP -0.115000 12.0110 0 33181 FP 1 PET HD1 HP 0.115000 1.0080 0 33182 FP 1 PET CE1 CAP -0.115000 12.0110 0 33183 FP 1 PET HE1 HP 0.115000 1.0080 0 33184 FP 1 PET CD2 CAP -0.115000 12.0110 0 33185 FP 1 PET HD2 HP 0.115000 1.0080 0 33186 FP 1 PET CE2 CAP -0.115000 12.0110 0 33187 FP 1 PET HE2 HP 0.115000 1.0080 0 33188 FP 1 PET CG CAP 0.100000 12.0110 0 33189 FP 1 PET C1 CL 0.630000 12.0110 0 33190 FP 1 PET O11 OBL -0.520000 15.9990 0 33191 FP 1 PET O12 OSL -0.340000 15.9990 0 33192 FP 1 PET C3 CTL2 -0.050000 12.0110 0 33193 FP 1 PET H31 HAL2 0.090000 1.0080 0 33194 FP 1 PET H32 HAL2 0.090000 1.0080 0 33195 FP 2 PET CD1 CAP -0.115000 12.0110 0 33196 FP 2 PET HD1 HP 0.115000 1.0080 0 33197 FP 2 PET CE1 CAP -0.115000 12.0110 0 33198 FP 2 PET HE1 HP 0.115000 1.0080 0 33199 FP 2 PET CD2 CAP -0.115000 12.0110 0 33200 FP 2 PET HD2 HP 0.115000 1.0080 0 33201 FP 2 PET CE2 CAP -0.115000 12.0110 0 33202 FP 2 PET HE2 HP 0.115000 1.0080 0 33203 FP 2 PET CG CAP 0.100000 12.0110 0 33204 FP 2 PET C1 CL 0.630000 12.0110 0 33205 FP 2 PET O11 OBL -0.520000 15.9990 0 33206 FP 2 PET O12 OSL -0.340000 15.9990 0 33207 FP 2 PET C3 CTL2 -0.050000 12.0110 0 33208 FP 2 PET H31 HAL2 0.090000 1.0080 0 33209 FP 2 PET H32 HAL2 0.090000 1.0080 0 33210 FP 2 PET CZ CAP 0.100000 12.0110 0 33211 FP 2 PET C2 CL 0.630000 12.0110 0 33212 FP 2 PET O21 OBL -0.520000 15.9990 0 33213 FP 2 PET O22 OSL -0.340000 15.9990 0 33214 FP 2 PET C4 CTL2 -0.050000 12.0110 0 33215 FP 2 PET H41 HAL2 0.090000 1.0080 0 33216 FP 2 PET H42 HAL2 0.090000 1.0080 0 33217 FP 3 PET CD1 CAP -0.115000 12.0110 0 33218 FP 3 PET HD1 HP 0.115000 1.0080 0 33219 FP 3 PET CE1 CAP -0.115000 12.0110 0 33220 FP 3 PET HE1 HP 0.115000 1.0080 0 33221 FP 3 PET CD2 CAP -0.115000 12.0110 0 33222 FP 3 PET HD2 HP 0.115000 1.0080 0 33223 FP 3 PET CE2 CAP -0.115000 12.0110 0 33224 FP 3 PET HE2 HP 0.115000 1.0080 0 33225 FP 3 PET CG CAP 0.100000 12.0110 0 33226 FP 3 PET C1 CL 0.630000 12.0110 0 33227 FP 3 PET O11 OBL -0.520000 15.9990 0 33228 FP 3 PET O12 OSL -0.340000 15.9990 0 33229 FP 3 PET C3 CTL2 -0.050000 12.0110 0 33230 FP 3 PET H31 HAL2 0.090000 1.0080 0 33231 FP 3 PET H32 HAL2 0.090000 1.0080 0 33232 FP 3 PET CZ CAP 0.100000 12.0110 0 33233 FP 3 PET C2 CL 0.630000 12.0110 0 33234 FP 3 PET O21 OBL -0.520000 15.9990 0 33235 FP 3 PET O22 OSL -0.340000 15.9990 0 33236 FP 3 PET C4 CTL2 -0.050000 12.0110 0 33237 FP 3 PET H41 HAL2 0.090000 1.0080 0 33238 FP 3 PET H42 HAL2 0.090000 1.0080 0 33239 FP 4 PET CD1 CAP -0.115000 12.0110 0 33240 FP 4 PET HD1 HP 0.115000 1.0080 0 33241 FP 4 PET CE1 CAP -0.115000 12.0110 0 33242 FP 4 PET HE1 HP 0.115000 1.0080 0 33243 FP 4 PET CD2 CAP -0.115000 12.0110 0 33244 FP 4 PET HD2 HP 0.115000 1.0080 0 33245 FP 4 PET CE2 CAP -0.115000 12.0110 0 33246 FP 4 PET HE2 HP 0.115000 1.0080 0 33247 FP 4 PET CG CAP 0.100000 12.0110 0 33248 FP 4 PET C1 CL 0.630000 12.0110 0 33249 FP 4 PET O11 OBL -0.520000 15.9990 0 33250 FP 4 PET O12 OSL -0.340000 15.9990 0 33251 FP 4 PET C3 CTL2 -0.050000 12.0110 0 33252 FP 4 PET H31 HAL2 0.090000 1.0080 0 33253 FP 4 PET H32 HAL2 0.090000 1.0080 0 33254 FP 4 PET CZ CAP 0.100000 12.0110 0 33255 FP 4 PET C2 CL 0.630000 12.0110 0 33256 FP 4 PET O21 OBL -0.520000 15.9990 0 33257 FP 4 PET O22 OSL -0.340000 15.9990 0 33258 FP 4 PET C4 CTL2 -0.050000 12.0110 0 33259 FP 4 PET H41 HAL2 0.090000 1.0080 0 33260 FP 4 PET H42 HAL2 0.090000 1.0080 0 33261 FP 5 PET CD1 CAP -0.115000 12.0110 0 33262 FP 5 PET HD1 HP 0.115000 1.0080 0 33263 FP 5 PET CE1 CAP -0.115000 12.0110 0 33264 FP 5 PET HE1 HP 0.115000 1.0080 0 33265 FP 5 PET CD2 CAP -0.115000 12.0110 0 33266 FP 5 PET HD2 HP 0.115000 1.0080 0 33267 FP 5 PET CE2 CAP -0.115000 12.0110 0 33268 FP 5 PET HE2 HP 0.115000 1.0080 0 33269 FP 5 PET CG CAP 0.100000 12.0110 0 33270 FP 5 PET C1 CL 0.630000 12.0110 0 33271 FP 5 PET O11 OBL -0.520000 15.9990 0 33272 FP 5 PET O12 OSL -0.340000 15.9990 0 33273 FP 5 PET C3 CTL2 -0.050000 12.0110 0 33274 FP 5 PET H31 HAL2 0.090000 1.0080 0 33275 FP 5 PET H32 HAL2 0.090000 1.0080 0 33276 FP 5 PET CZ CAP 0.100000 12.0110 0 33277 FP 5 PET C2 CL 0.630000 12.0110 0 33278 FP 5 PET O21 OBL -0.520000 15.9990 0 33279 FP 5 PET O22 OSL -0.340000 15.9990 0 33280 FP 5 PET C4 CTL2 -0.050000 12.0110 0 33281 FP 5 PET H41 HAL2 0.090000 1.0080 0 33282 FP 5 PET H42 HAL2 0.090000 1.0080 0 33283 FP 6 PET CD1 CAP -0.115000 12.0110 0 33284 FP 6 PET HD1 HP 0.115000 1.0080 0 33285 FP 6 PET CE1 CAP -0.115000 12.0110 0 33286 FP 6 PET HE1 HP 0.115000 1.0080 0 33287 FP 6 PET CD2 CAP -0.115000 12.0110 0 33288 FP 6 PET HD2 HP 0.115000 1.0080 0 33289 FP 6 PET CE2 CAP -0.115000 12.0110 0 33290 FP 6 PET HE2 HP 0.115000 1.0080 0 33291 FP 6 PET CG CAP 0.100000 12.0110 0 33292 FP 6 PET C1 CL 0.630000 12.0110 0 33293 FP 6 PET O11 OBL -0.520000 15.9990 0 33294 FP 6 PET O12 OSL -0.340000 15.9990 0 33295 FP 6 PET C3 CTL2 -0.050000 12.0110 0 33296 FP 6 PET H31 HAL2 0.090000 1.0080 0 33297 FP 6 PET H32 HAL2 0.090000 1.0080 0 33298 FP 6 PET CZ CAP 0.100000 12.0110 0 33299 FP 6 PET C2 CL 0.630000 12.0110 0 33300 FP 6 PET O21 OBL -0.520000 15.9990 0 33301 FP 6 PET O22 OSL -0.340000 15.9990 0 33302 FP 6 PET C4 CTL2 -0.050000 12.0110 0 33303 FP 6 PET H41 HAL2 0.090000 1.0080 0 33304 FP 6 PET H42 HAL2 0.090000 1.0080 0 33305 FP 7 PET CD1 CAP -0.115000 12.0110 0 33306 FP 7 PET HD1 HP 0.115000 1.0080 0 33307 FP 7 PET CE1 CAP -0.115000 12.0110 0 33308 FP 7 PET HE1 HP 0.115000 1.0080 0 33309 FP 7 PET CD2 CAP -0.115000 12.0110 0 33310 FP 7 PET HD2 HP 0.115000 1.0080 0 33311 FP 7 PET CE2 CAP -0.115000 12.0110 0 33312 FP 7 PET HE2 HP 0.115000 1.0080 0 33313 FP 7 PET CG CAP 0.100000 12.0110 0 33314 FP 7 PET C1 CL 0.630000 12.0110 0 33315 FP 7 PET O11 OBL -0.520000 15.9990 0 33316 FP 7 PET O12 OSL -0.340000 15.9990 0 33317 FP 7 PET C3 CTL2 -0.050000 12.0110 0 33318 FP 7 PET H31 HAL2 0.090000 1.0080 0 33319 FP 7 PET H32 HAL2 0.090000 1.0080 0 33320 FP 7 PET CZ CAP 0.100000 12.0110 0 33321 FP 7 PET C2 CL 0.630000 12.0110 0 33322 FP 7 PET O21 OBL -0.520000 15.9990 0 33323 FP 7 PET O22 OSL -0.340000 15.9990 0 33324 FP 7 PET C4 CTL2 -0.050000 12.0110 0 33325 FP 7 PET H41 HAL2 0.090000 1.0080 0 33326 FP 7 PET H42 HAL2 0.090000 1.0080 0 33327 FP 8 PET CD1 CAP -0.115000 12.0110 0 33328 FP 8 PET HD1 HP 0.115000 1.0080 0 33329 FP 8 PET CE1 CAP -0.115000 12.0110 0 33330 FP 8 PET HE1 HP 0.115000 1.0080 0 33331 FP 8 PET CD2 CAP -0.115000 12.0110 0 33332 FP 8 PET HD2 HP 0.115000 1.0080 0 33333 FP 8 PET CE2 CAP -0.115000 12.0110 0 33334 FP 8 PET HE2 HP 0.115000 1.0080 0 33335 FP 8 PET CG CAP 0.100000 12.0110 0 33336 FP 8 PET C1 CL 0.630000 12.0110 0 33337 FP 8 PET O11 OBL -0.520000 15.9990 0 33338 FP 8 PET O12 OSL -0.340000 15.9990 0 33339 FP 8 PET C3 CTL2 -0.050000 12.0110 0 33340 FP 8 PET H31 HAL2 0.090000 1.0080 0 33341 FP 8 PET H32 HAL2 0.090000 1.0080 0 33342 FP 8 PET CZ CAP 0.100000 12.0110 0 33343 FP 8 PET C2 CL 0.630000 12.0110 0 33344 FP 8 PET O21 OBL -0.520000 15.9990 0 33345 FP 8 PET O22 OSL -0.340000 15.9990 0 33346 FP 8 PET C4 CTL2 -0.050000 12.0110 0 33347 FP 8 PET H41 HAL2 0.090000 1.0080 0 33348 FP 8 PET H42 HAL2 0.090000 1.0080 0 33349 FP 9 PET C1 CD 0.750000 12.0110 0 33350 FP 9 PET O11 OB -0.550000 15.9990 0 33351 FP 9 PET O12 OH1 -0.610000 15.9990 0 33352 FP 9 PET CG CAP -0.030000 12.0110 0 33353 FP 9 PET H12 H 0.440000 1.0080 0 33354 FP 9 PET CD1 CAP -0.115000 12.0110 0 33355 FP 9 PET HD1 HP 0.115000 1.0080 0 33356 FP 9 PET CE1 CAP -0.115000 12.0110 0 33357 FP 9 PET HE1 HP 0.115000 1.0080 0 33358 FP 9 PET CD2 CAP -0.115000 12.0110 0 33359 FP 9 PET HD2 HP 0.115000 1.0080 0 33360 FP 9 PET CE2 CAP -0.115000 12.0110 0 33361 FP 9 PET HE2 HP 0.115000 1.0080 0 33362 FP 9 PET CZ CAP 0.100000 12.0110 0 33363 FP 9 PET C2 CL 0.630000 12.0110 0 33364 FP 9 PET O21 OBL -0.520000 15.9990 0 33365 FP 9 PET O22 OSL -0.340000 15.9990 0 33366 FP 9 PET C4 CTL2 -0.050000 12.0110 0 33367 FP 9 PET H41 HAL2 0.090000 1.0080 0 33368 FP 9 PET H42 HAL2 0.090000 1.0080 0 33369 FQ 1 PET C2 CD 0.750000 12.0110 0 33370 FQ 1 PET O21 OB -0.550000 15.9990 0 33371 FQ 1 PET O22 OH1 -0.610000 15.9990 0 33372 FQ 1 PET CZ CAP -0.030000 12.0110 0 33373 FQ 1 PET H22 H 0.440000 1.0080 0 33374 FQ 1 PET CD1 CAP -0.115000 12.0110 0 33375 FQ 1 PET HD1 HP 0.115000 1.0080 0 33376 FQ 1 PET CE1 CAP -0.115000 12.0110 0 33377 FQ 1 PET HE1 HP 0.115000 1.0080 0 33378 FQ 1 PET CD2 CAP -0.115000 12.0110 0 33379 FQ 1 PET HD2 HP 0.115000 1.0080 0 33380 FQ 1 PET CE2 CAP -0.115000 12.0110 0 33381 FQ 1 PET HE2 HP 0.115000 1.0080 0 33382 FQ 1 PET CG CAP 0.100000 12.0110 0 33383 FQ 1 PET C1 CL 0.630000 12.0110 0 33384 FQ 1 PET O11 OBL -0.520000 15.9990 0 33385 FQ 1 PET O12 OSL -0.340000 15.9990 0 33386 FQ 1 PET C3 CTL2 -0.050000 12.0110 0 33387 FQ 1 PET H31 HAL2 0.090000 1.0080 0 33388 FQ 1 PET H32 HAL2 0.090000 1.0080 0 33389 FQ 2 PET CD1 CAP -0.115000 12.0110 0 33390 FQ 2 PET HD1 HP 0.115000 1.0080 0 33391 FQ 2 PET CE1 CAP -0.115000 12.0110 0 33392 FQ 2 PET HE1 HP 0.115000 1.0080 0 33393 FQ 2 PET CD2 CAP -0.115000 12.0110 0 33394 FQ 2 PET HD2 HP 0.115000 1.0080 0 33395 FQ 2 PET CE2 CAP -0.115000 12.0110 0 33396 FQ 2 PET HE2 HP 0.115000 1.0080 0 33397 FQ 2 PET CG CAP 0.100000 12.0110 0 33398 FQ 2 PET C1 CL 0.630000 12.0110 0 33399 FQ 2 PET O11 OBL -0.520000 15.9990 0 33400 FQ 2 PET O12 OSL -0.340000 15.9990 0 33401 FQ 2 PET C3 CTL2 -0.050000 12.0110 0 33402 FQ 2 PET H31 HAL2 0.090000 1.0080 0 33403 FQ 2 PET H32 HAL2 0.090000 1.0080 0 33404 FQ 2 PET CZ CAP 0.100000 12.0110 0 33405 FQ 2 PET C2 CL 0.630000 12.0110 0 33406 FQ 2 PET O21 OBL -0.520000 15.9990 0 33407 FQ 2 PET O22 OSL -0.340000 15.9990 0 33408 FQ 2 PET C4 CTL2 -0.050000 12.0110 0 33409 FQ 2 PET H41 HAL2 0.090000 1.0080 0 33410 FQ 2 PET H42 HAL2 0.090000 1.0080 0 33411 FQ 3 PET CD1 CAP -0.115000 12.0110 0 33412 FQ 3 PET HD1 HP 0.115000 1.0080 0 33413 FQ 3 PET CE1 CAP -0.115000 12.0110 0 33414 FQ 3 PET HE1 HP 0.115000 1.0080 0 33415 FQ 3 PET CD2 CAP -0.115000 12.0110 0 33416 FQ 3 PET HD2 HP 0.115000 1.0080 0 33417 FQ 3 PET CE2 CAP -0.115000 12.0110 0 33418 FQ 3 PET HE2 HP 0.115000 1.0080 0 33419 FQ 3 PET CG CAP 0.100000 12.0110 0 33420 FQ 3 PET C1 CL 0.630000 12.0110 0 33421 FQ 3 PET O11 OBL -0.520000 15.9990 0 33422 FQ 3 PET O12 OSL -0.340000 15.9990 0 33423 FQ 3 PET C3 CTL2 -0.050000 12.0110 0 33424 FQ 3 PET H31 HAL2 0.090000 1.0080 0 33425 FQ 3 PET H32 HAL2 0.090000 1.0080 0 33426 FQ 3 PET CZ CAP 0.100000 12.0110 0 33427 FQ 3 PET C2 CL 0.630000 12.0110 0 33428 FQ 3 PET O21 OBL -0.520000 15.9990 0 33429 FQ 3 PET O22 OSL -0.340000 15.9990 0 33430 FQ 3 PET C4 CTL2 -0.050000 12.0110 0 33431 FQ 3 PET H41 HAL2 0.090000 1.0080 0 33432 FQ 3 PET H42 HAL2 0.090000 1.0080 0 33433 FQ 4 PET CD1 CAP -0.115000 12.0110 0 33434 FQ 4 PET HD1 HP 0.115000 1.0080 0 33435 FQ 4 PET CE1 CAP -0.115000 12.0110 0 33436 FQ 4 PET HE1 HP 0.115000 1.0080 0 33437 FQ 4 PET CD2 CAP -0.115000 12.0110 0 33438 FQ 4 PET HD2 HP 0.115000 1.0080 0 33439 FQ 4 PET CE2 CAP -0.115000 12.0110 0 33440 FQ 4 PET HE2 HP 0.115000 1.0080 0 33441 FQ 4 PET CG CAP 0.100000 12.0110 0 33442 FQ 4 PET C1 CL 0.630000 12.0110 0 33443 FQ 4 PET O11 OBL -0.520000 15.9990 0 33444 FQ 4 PET O12 OSL -0.340000 15.9990 0 33445 FQ 4 PET C3 CTL2 -0.050000 12.0110 0 33446 FQ 4 PET H31 HAL2 0.090000 1.0080 0 33447 FQ 4 PET H32 HAL2 0.090000 1.0080 0 33448 FQ 4 PET CZ CAP 0.100000 12.0110 0 33449 FQ 4 PET C2 CL 0.630000 12.0110 0 33450 FQ 4 PET O21 OBL -0.520000 15.9990 0 33451 FQ 4 PET O22 OSL -0.340000 15.9990 0 33452 FQ 4 PET C4 CTL2 -0.050000 12.0110 0 33453 FQ 4 PET H41 HAL2 0.090000 1.0080 0 33454 FQ 4 PET H42 HAL2 0.090000 1.0080 0 33455 FQ 5 PET CD1 CAP -0.115000 12.0110 0 33456 FQ 5 PET HD1 HP 0.115000 1.0080 0 33457 FQ 5 PET CE1 CAP -0.115000 12.0110 0 33458 FQ 5 PET HE1 HP 0.115000 1.0080 0 33459 FQ 5 PET CD2 CAP -0.115000 12.0110 0 33460 FQ 5 PET HD2 HP 0.115000 1.0080 0 33461 FQ 5 PET CE2 CAP -0.115000 12.0110 0 33462 FQ 5 PET HE2 HP 0.115000 1.0080 0 33463 FQ 5 PET CG CAP 0.100000 12.0110 0 33464 FQ 5 PET C1 CL 0.630000 12.0110 0 33465 FQ 5 PET O11 OBL -0.520000 15.9990 0 33466 FQ 5 PET O12 OSL -0.340000 15.9990 0 33467 FQ 5 PET C3 CTL2 -0.050000 12.0110 0 33468 FQ 5 PET H31 HAL2 0.090000 1.0080 0 33469 FQ 5 PET H32 HAL2 0.090000 1.0080 0 33470 FQ 5 PET CZ CAP 0.100000 12.0110 0 33471 FQ 5 PET C2 CL 0.630000 12.0110 0 33472 FQ 5 PET O21 OBL -0.520000 15.9990 0 33473 FQ 5 PET O22 OSL -0.340000 15.9990 0 33474 FQ 5 PET C4 CTL2 -0.050000 12.0110 0 33475 FQ 5 PET H41 HAL2 0.090000 1.0080 0 33476 FQ 5 PET H42 HAL2 0.090000 1.0080 0 33477 FQ 6 PET CD1 CAP -0.115000 12.0110 0 33478 FQ 6 PET HD1 HP 0.115000 1.0080 0 33479 FQ 6 PET CE1 CAP -0.115000 12.0110 0 33480 FQ 6 PET HE1 HP 0.115000 1.0080 0 33481 FQ 6 PET CD2 CAP -0.115000 12.0110 0 33482 FQ 6 PET HD2 HP 0.115000 1.0080 0 33483 FQ 6 PET CE2 CAP -0.115000 12.0110 0 33484 FQ 6 PET HE2 HP 0.115000 1.0080 0 33485 FQ 6 PET CG CAP 0.100000 12.0110 0 33486 FQ 6 PET C1 CL 0.630000 12.0110 0 33487 FQ 6 PET O11 OBL -0.520000 15.9990 0 33488 FQ 6 PET O12 OSL -0.340000 15.9990 0 33489 FQ 6 PET C3 CTL2 -0.050000 12.0110 0 33490 FQ 6 PET H31 HAL2 0.090000 1.0080 0 33491 FQ 6 PET H32 HAL2 0.090000 1.0080 0 33492 FQ 6 PET CZ CAP 0.100000 12.0110 0 33493 FQ 6 PET C2 CL 0.630000 12.0110 0 33494 FQ 6 PET O21 OBL -0.520000 15.9990 0 33495 FQ 6 PET O22 OSL -0.340000 15.9990 0 33496 FQ 6 PET C4 CTL2 -0.050000 12.0110 0 33497 FQ 6 PET H41 HAL2 0.090000 1.0080 0 33498 FQ 6 PET H42 HAL2 0.090000 1.0080 0 33499 FQ 7 PET CD1 CAP -0.115000 12.0110 0 33500 FQ 7 PET HD1 HP 0.115000 1.0080 0 33501 FQ 7 PET CE1 CAP -0.115000 12.0110 0 33502 FQ 7 PET HE1 HP 0.115000 1.0080 0 33503 FQ 7 PET CD2 CAP -0.115000 12.0110 0 33504 FQ 7 PET HD2 HP 0.115000 1.0080 0 33505 FQ 7 PET CE2 CAP -0.115000 12.0110 0 33506 FQ 7 PET HE2 HP 0.115000 1.0080 0 33507 FQ 7 PET CG CAP 0.100000 12.0110 0 33508 FQ 7 PET C1 CL 0.630000 12.0110 0 33509 FQ 7 PET O11 OBL -0.520000 15.9990 0 33510 FQ 7 PET O12 OSL -0.340000 15.9990 0 33511 FQ 7 PET C3 CTL2 -0.050000 12.0110 0 33512 FQ 7 PET H31 HAL2 0.090000 1.0080 0 33513 FQ 7 PET H32 HAL2 0.090000 1.0080 0 33514 FQ 7 PET CZ CAP 0.100000 12.0110 0 33515 FQ 7 PET C2 CL 0.630000 12.0110 0 33516 FQ 7 PET O21 OBL -0.520000 15.9990 0 33517 FQ 7 PET O22 OSL -0.340000 15.9990 0 33518 FQ 7 PET C4 CTL2 -0.050000 12.0110 0 33519 FQ 7 PET H41 HAL2 0.090000 1.0080 0 33520 FQ 7 PET H42 HAL2 0.090000 1.0080 0 33521 FQ 8 PET CD1 CAP -0.115000 12.0110 0 33522 FQ 8 PET HD1 HP 0.115000 1.0080 0 33523 FQ 8 PET CE1 CAP -0.115000 12.0110 0 33524 FQ 8 PET HE1 HP 0.115000 1.0080 0 33525 FQ 8 PET CD2 CAP -0.115000 12.0110 0 33526 FQ 8 PET HD2 HP 0.115000 1.0080 0 33527 FQ 8 PET CE2 CAP -0.115000 12.0110 0 33528 FQ 8 PET HE2 HP 0.115000 1.0080 0 33529 FQ 8 PET CG CAP 0.100000 12.0110 0 33530 FQ 8 PET C1 CL 0.630000 12.0110 0 33531 FQ 8 PET O11 OBL -0.520000 15.9990 0 33532 FQ 8 PET O12 OSL -0.340000 15.9990 0 33533 FQ 8 PET C3 CTL2 -0.050000 12.0110 0 33534 FQ 8 PET H31 HAL2 0.090000 1.0080 0 33535 FQ 8 PET H32 HAL2 0.090000 1.0080 0 33536 FQ 8 PET CZ CAP 0.100000 12.0110 0 33537 FQ 8 PET C2 CL 0.630000 12.0110 0 33538 FQ 8 PET O21 OBL -0.520000 15.9990 0 33539 FQ 8 PET O22 OSL -0.340000 15.9990 0 33540 FQ 8 PET C4 CTL2 -0.050000 12.0110 0 33541 FQ 8 PET H41 HAL2 0.090000 1.0080 0 33542 FQ 8 PET H42 HAL2 0.090000 1.0080 0 33543 FQ 9 PET C1 CD 0.750000 12.0110 0 33544 FQ 9 PET O11 OB -0.550000 15.9990 0 33545 FQ 9 PET O12 OH1 -0.610000 15.9990 0 33546 FQ 9 PET CG CAP -0.030000 12.0110 0 33547 FQ 9 PET H12 H 0.440000 1.0080 0 33548 FQ 9 PET CD1 CAP -0.115000 12.0110 0 33549 FQ 9 PET HD1 HP 0.115000 1.0080 0 33550 FQ 9 PET CE1 CAP -0.115000 12.0110 0 33551 FQ 9 PET HE1 HP 0.115000 1.0080 0 33552 FQ 9 PET CD2 CAP -0.115000 12.0110 0 33553 FQ 9 PET HD2 HP 0.115000 1.0080 0 33554 FQ 9 PET CE2 CAP -0.115000 12.0110 0 33555 FQ 9 PET HE2 HP 0.115000 1.0080 0 33556 FQ 9 PET CZ CAP 0.100000 12.0110 0 33557 FQ 9 PET C2 CL 0.630000 12.0110 0 33558 FQ 9 PET O21 OBL -0.520000 15.9990 0 33559 FQ 9 PET O22 OSL -0.340000 15.9990 0 33560 FQ 9 PET C4 CTL2 -0.050000 12.0110 0 33561 FQ 9 PET H41 HAL2 0.090000 1.0080 0 33562 FQ 9 PET H42 HAL2 0.090000 1.0080 0 33563 FR 1 PET C2 CD 0.750000 12.0110 0 33564 FR 1 PET O21 OB -0.550000 15.9990 0 33565 FR 1 PET O22 OH1 -0.610000 15.9990 0 33566 FR 1 PET CZ CAP -0.030000 12.0110 0 33567 FR 1 PET H22 H 0.440000 1.0080 0 33568 FR 1 PET CD1 CAP -0.115000 12.0110 0 33569 FR 1 PET HD1 HP 0.115000 1.0080 0 33570 FR 1 PET CE1 CAP -0.115000 12.0110 0 33571 FR 1 PET HE1 HP 0.115000 1.0080 0 33572 FR 1 PET CD2 CAP -0.115000 12.0110 0 33573 FR 1 PET HD2 HP 0.115000 1.0080 0 33574 FR 1 PET CE2 CAP -0.115000 12.0110 0 33575 FR 1 PET HE2 HP 0.115000 1.0080 0 33576 FR 1 PET CG CAP 0.100000 12.0110 0 33577 FR 1 PET C1 CL 0.630000 12.0110 0 33578 FR 1 PET O11 OBL -0.520000 15.9990 0 33579 FR 1 PET O12 OSL -0.340000 15.9990 0 33580 FR 1 PET C3 CTL2 -0.050000 12.0110 0 33581 FR 1 PET H31 HAL2 0.090000 1.0080 0 33582 FR 1 PET H32 HAL2 0.090000 1.0080 0 33583 FR 2 PET CD1 CAP -0.115000 12.0110 0 33584 FR 2 PET HD1 HP 0.115000 1.0080 0 33585 FR 2 PET CE1 CAP -0.115000 12.0110 0 33586 FR 2 PET HE1 HP 0.115000 1.0080 0 33587 FR 2 PET CD2 CAP -0.115000 12.0110 0 33588 FR 2 PET HD2 HP 0.115000 1.0080 0 33589 FR 2 PET CE2 CAP -0.115000 12.0110 0 33590 FR 2 PET HE2 HP 0.115000 1.0080 0 33591 FR 2 PET CG CAP 0.100000 12.0110 0 33592 FR 2 PET C1 CL 0.630000 12.0110 0 33593 FR 2 PET O11 OBL -0.520000 15.9990 0 33594 FR 2 PET O12 OSL -0.340000 15.9990 0 33595 FR 2 PET C3 CTL2 -0.050000 12.0110 0 33596 FR 2 PET H31 HAL2 0.090000 1.0080 0 33597 FR 2 PET H32 HAL2 0.090000 1.0080 0 33598 FR 2 PET CZ CAP 0.100000 12.0110 0 33599 FR 2 PET C2 CL 0.630000 12.0110 0 33600 FR 2 PET O21 OBL -0.520000 15.9990 0 33601 FR 2 PET O22 OSL -0.340000 15.9990 0 33602 FR 2 PET C4 CTL2 -0.050000 12.0110 0 33603 FR 2 PET H41 HAL2 0.090000 1.0080 0 33604 FR 2 PET H42 HAL2 0.090000 1.0080 0 33605 FR 3 PET CD1 CAP -0.115000 12.0110 0 33606 FR 3 PET HD1 HP 0.115000 1.0080 0 33607 FR 3 PET CE1 CAP -0.115000 12.0110 0 33608 FR 3 PET HE1 HP 0.115000 1.0080 0 33609 FR 3 PET CD2 CAP -0.115000 12.0110 0 33610 FR 3 PET HD2 HP 0.115000 1.0080 0 33611 FR 3 PET CE2 CAP -0.115000 12.0110 0 33612 FR 3 PET HE2 HP 0.115000 1.0080 0 33613 FR 3 PET CG CAP 0.100000 12.0110 0 33614 FR 3 PET C1 CL 0.630000 12.0110 0 33615 FR 3 PET O11 OBL -0.520000 15.9990 0 33616 FR 3 PET O12 OSL -0.340000 15.9990 0 33617 FR 3 PET C3 CTL2 -0.050000 12.0110 0 33618 FR 3 PET H31 HAL2 0.090000 1.0080 0 33619 FR 3 PET H32 HAL2 0.090000 1.0080 0 33620 FR 3 PET CZ CAP 0.100000 12.0110 0 33621 FR 3 PET C2 CL 0.630000 12.0110 0 33622 FR 3 PET O21 OBL -0.520000 15.9990 0 33623 FR 3 PET O22 OSL -0.340000 15.9990 0 33624 FR 3 PET C4 CTL2 -0.050000 12.0110 0 33625 FR 3 PET H41 HAL2 0.090000 1.0080 0 33626 FR 3 PET H42 HAL2 0.090000 1.0080 0 33627 FR 4 PET CD1 CAP -0.115000 12.0110 0 33628 FR 4 PET HD1 HP 0.115000 1.0080 0 33629 FR 4 PET CE1 CAP -0.115000 12.0110 0 33630 FR 4 PET HE1 HP 0.115000 1.0080 0 33631 FR 4 PET CD2 CAP -0.115000 12.0110 0 33632 FR 4 PET HD2 HP 0.115000 1.0080 0 33633 FR 4 PET CE2 CAP -0.115000 12.0110 0 33634 FR 4 PET HE2 HP 0.115000 1.0080 0 33635 FR 4 PET CG CAP 0.100000 12.0110 0 33636 FR 4 PET C1 CL 0.630000 12.0110 0 33637 FR 4 PET O11 OBL -0.520000 15.9990 0 33638 FR 4 PET O12 OSL -0.340000 15.9990 0 33639 FR 4 PET C3 CTL2 -0.050000 12.0110 0 33640 FR 4 PET H31 HAL2 0.090000 1.0080 0 33641 FR 4 PET H32 HAL2 0.090000 1.0080 0 33642 FR 4 PET CZ CAP 0.100000 12.0110 0 33643 FR 4 PET C2 CL 0.630000 12.0110 0 33644 FR 4 PET O21 OBL -0.520000 15.9990 0 33645 FR 4 PET O22 OSL -0.340000 15.9990 0 33646 FR 4 PET C4 CTL2 -0.050000 12.0110 0 33647 FR 4 PET H41 HAL2 0.090000 1.0080 0 33648 FR 4 PET H42 HAL2 0.090000 1.0080 0 33649 FR 5 PET CD1 CAP -0.115000 12.0110 0 33650 FR 5 PET HD1 HP 0.115000 1.0080 0 33651 FR 5 PET CE1 CAP -0.115000 12.0110 0 33652 FR 5 PET HE1 HP 0.115000 1.0080 0 33653 FR 5 PET CD2 CAP -0.115000 12.0110 0 33654 FR 5 PET HD2 HP 0.115000 1.0080 0 33655 FR 5 PET CE2 CAP -0.115000 12.0110 0 33656 FR 5 PET HE2 HP 0.115000 1.0080 0 33657 FR 5 PET CG CAP 0.100000 12.0110 0 33658 FR 5 PET C1 CL 0.630000 12.0110 0 33659 FR 5 PET O11 OBL -0.520000 15.9990 0 33660 FR 5 PET O12 OSL -0.340000 15.9990 0 33661 FR 5 PET C3 CTL2 -0.050000 12.0110 0 33662 FR 5 PET H31 HAL2 0.090000 1.0080 0 33663 FR 5 PET H32 HAL2 0.090000 1.0080 0 33664 FR 5 PET CZ CAP 0.100000 12.0110 0 33665 FR 5 PET C2 CL 0.630000 12.0110 0 33666 FR 5 PET O21 OBL -0.520000 15.9990 0 33667 FR 5 PET O22 OSL -0.340000 15.9990 0 33668 FR 5 PET C4 CTL2 -0.050000 12.0110 0 33669 FR 5 PET H41 HAL2 0.090000 1.0080 0 33670 FR 5 PET H42 HAL2 0.090000 1.0080 0 33671 FR 6 PET CD1 CAP -0.115000 12.0110 0 33672 FR 6 PET HD1 HP 0.115000 1.0080 0 33673 FR 6 PET CE1 CAP -0.115000 12.0110 0 33674 FR 6 PET HE1 HP 0.115000 1.0080 0 33675 FR 6 PET CD2 CAP -0.115000 12.0110 0 33676 FR 6 PET HD2 HP 0.115000 1.0080 0 33677 FR 6 PET CE2 CAP -0.115000 12.0110 0 33678 FR 6 PET HE2 HP 0.115000 1.0080 0 33679 FR 6 PET CG CAP 0.100000 12.0110 0 33680 FR 6 PET C1 CL 0.630000 12.0110 0 33681 FR 6 PET O11 OBL -0.520000 15.9990 0 33682 FR 6 PET O12 OSL -0.340000 15.9990 0 33683 FR 6 PET C3 CTL2 -0.050000 12.0110 0 33684 FR 6 PET H31 HAL2 0.090000 1.0080 0 33685 FR 6 PET H32 HAL2 0.090000 1.0080 0 33686 FR 6 PET CZ CAP 0.100000 12.0110 0 33687 FR 6 PET C2 CL 0.630000 12.0110 0 33688 FR 6 PET O21 OBL -0.520000 15.9990 0 33689 FR 6 PET O22 OSL -0.340000 15.9990 0 33690 FR 6 PET C4 CTL2 -0.050000 12.0110 0 33691 FR 6 PET H41 HAL2 0.090000 1.0080 0 33692 FR 6 PET H42 HAL2 0.090000 1.0080 0 33693 FR 7 PET CD1 CAP -0.115000 12.0110 0 33694 FR 7 PET HD1 HP 0.115000 1.0080 0 33695 FR 7 PET CE1 CAP -0.115000 12.0110 0 33696 FR 7 PET HE1 HP 0.115000 1.0080 0 33697 FR 7 PET CD2 CAP -0.115000 12.0110 0 33698 FR 7 PET HD2 HP 0.115000 1.0080 0 33699 FR 7 PET CE2 CAP -0.115000 12.0110 0 33700 FR 7 PET HE2 HP 0.115000 1.0080 0 33701 FR 7 PET CG CAP 0.100000 12.0110 0 33702 FR 7 PET C1 CL 0.630000 12.0110 0 33703 FR 7 PET O11 OBL -0.520000 15.9990 0 33704 FR 7 PET O12 OSL -0.340000 15.9990 0 33705 FR 7 PET C3 CTL2 -0.050000 12.0110 0 33706 FR 7 PET H31 HAL2 0.090000 1.0080 0 33707 FR 7 PET H32 HAL2 0.090000 1.0080 0 33708 FR 7 PET CZ CAP 0.100000 12.0110 0 33709 FR 7 PET C2 CL 0.630000 12.0110 0 33710 FR 7 PET O21 OBL -0.520000 15.9990 0 33711 FR 7 PET O22 OSL -0.340000 15.9990 0 33712 FR 7 PET C4 CTL2 -0.050000 12.0110 0 33713 FR 7 PET H41 HAL2 0.090000 1.0080 0 33714 FR 7 PET H42 HAL2 0.090000 1.0080 0 33715 FR 8 PET CD1 CAP -0.115000 12.0110 0 33716 FR 8 PET HD1 HP 0.115000 1.0080 0 33717 FR 8 PET CE1 CAP -0.115000 12.0110 0 33718 FR 8 PET HE1 HP 0.115000 1.0080 0 33719 FR 8 PET CD2 CAP -0.115000 12.0110 0 33720 FR 8 PET HD2 HP 0.115000 1.0080 0 33721 FR 8 PET CE2 CAP -0.115000 12.0110 0 33722 FR 8 PET HE2 HP 0.115000 1.0080 0 33723 FR 8 PET CG CAP 0.100000 12.0110 0 33724 FR 8 PET C1 CL 0.630000 12.0110 0 33725 FR 8 PET O11 OBL -0.520000 15.9990 0 33726 FR 8 PET O12 OSL -0.340000 15.9990 0 33727 FR 8 PET C3 CTL2 -0.050000 12.0110 0 33728 FR 8 PET H31 HAL2 0.090000 1.0080 0 33729 FR 8 PET H32 HAL2 0.090000 1.0080 0 33730 FR 8 PET CZ CAP 0.100000 12.0110 0 33731 FR 8 PET C2 CL 0.630000 12.0110 0 33732 FR 8 PET O21 OBL -0.520000 15.9990 0 33733 FR 8 PET O22 OSL -0.340000 15.9990 0 33734 FR 8 PET C4 CTL2 -0.050000 12.0110 0 33735 FR 8 PET H41 HAL2 0.090000 1.0080 0 33736 FR 8 PET H42 HAL2 0.090000 1.0080 0 33737 FR 9 PET C1 CD 0.750000 12.0110 0 33738 FR 9 PET O11 OB -0.550000 15.9990 0 33739 FR 9 PET O12 OH1 -0.610000 15.9990 0 33740 FR 9 PET CG CAP -0.030000 12.0110 0 33741 FR 9 PET H12 H 0.440000 1.0080 0 33742 FR 9 PET CD1 CAP -0.115000 12.0110 0 33743 FR 9 PET HD1 HP 0.115000 1.0080 0 33744 FR 9 PET CE1 CAP -0.115000 12.0110 0 33745 FR 9 PET HE1 HP 0.115000 1.0080 0 33746 FR 9 PET CD2 CAP -0.115000 12.0110 0 33747 FR 9 PET HD2 HP 0.115000 1.0080 0 33748 FR 9 PET CE2 CAP -0.115000 12.0110 0 33749 FR 9 PET HE2 HP 0.115000 1.0080 0 33750 FR 9 PET CZ CAP 0.100000 12.0110 0 33751 FR 9 PET C2 CL 0.630000 12.0110 0 33752 FR 9 PET O21 OBL -0.520000 15.9990 0 33753 FR 9 PET O22 OSL -0.340000 15.9990 0 33754 FR 9 PET C4 CTL2 -0.050000 12.0110 0 33755 FR 9 PET H41 HAL2 0.090000 1.0080 0 33756 FR 9 PET H42 HAL2 0.090000 1.0080 0 33757 FS 1 PET C2 CD 0.750000 12.0110 0 33758 FS 1 PET O21 OB -0.550000 15.9990 0 33759 FS 1 PET O22 OH1 -0.610000 15.9990 0 33760 FS 1 PET CZ CAP -0.030000 12.0110 0 33761 FS 1 PET H22 H 0.440000 1.0080 0 33762 FS 1 PET CD1 CAP -0.115000 12.0110 0 33763 FS 1 PET HD1 HP 0.115000 1.0080 0 33764 FS 1 PET CE1 CAP -0.115000 12.0110 0 33765 FS 1 PET HE1 HP 0.115000 1.0080 0 33766 FS 1 PET CD2 CAP -0.115000 12.0110 0 33767 FS 1 PET HD2 HP 0.115000 1.0080 0 33768 FS 1 PET CE2 CAP -0.115000 12.0110 0 33769 FS 1 PET HE2 HP 0.115000 1.0080 0 33770 FS 1 PET CG CAP 0.100000 12.0110 0 33771 FS 1 PET C1 CL 0.630000 12.0110 0 33772 FS 1 PET O11 OBL -0.520000 15.9990 0 33773 FS 1 PET O12 OSL -0.340000 15.9990 0 33774 FS 1 PET C3 CTL2 -0.050000 12.0110 0 33775 FS 1 PET H31 HAL2 0.090000 1.0080 0 33776 FS 1 PET H32 HAL2 0.090000 1.0080 0 33777 FS 2 PET CD1 CAP -0.115000 12.0110 0 33778 FS 2 PET HD1 HP 0.115000 1.0080 0 33779 FS 2 PET CE1 CAP -0.115000 12.0110 0 33780 FS 2 PET HE1 HP 0.115000 1.0080 0 33781 FS 2 PET CD2 CAP -0.115000 12.0110 0 33782 FS 2 PET HD2 HP 0.115000 1.0080 0 33783 FS 2 PET CE2 CAP -0.115000 12.0110 0 33784 FS 2 PET HE2 HP 0.115000 1.0080 0 33785 FS 2 PET CG CAP 0.100000 12.0110 0 33786 FS 2 PET C1 CL 0.630000 12.0110 0 33787 FS 2 PET O11 OBL -0.520000 15.9990 0 33788 FS 2 PET O12 OSL -0.340000 15.9990 0 33789 FS 2 PET C3 CTL2 -0.050000 12.0110 0 33790 FS 2 PET H31 HAL2 0.090000 1.0080 0 33791 FS 2 PET H32 HAL2 0.090000 1.0080 0 33792 FS 2 PET CZ CAP 0.100000 12.0110 0 33793 FS 2 PET C2 CL 0.630000 12.0110 0 33794 FS 2 PET O21 OBL -0.520000 15.9990 0 33795 FS 2 PET O22 OSL -0.340000 15.9990 0 33796 FS 2 PET C4 CTL2 -0.050000 12.0110 0 33797 FS 2 PET H41 HAL2 0.090000 1.0080 0 33798 FS 2 PET H42 HAL2 0.090000 1.0080 0 33799 FS 3 PET CD1 CAP -0.115000 12.0110 0 33800 FS 3 PET HD1 HP 0.115000 1.0080 0 33801 FS 3 PET CE1 CAP -0.115000 12.0110 0 33802 FS 3 PET HE1 HP 0.115000 1.0080 0 33803 FS 3 PET CD2 CAP -0.115000 12.0110 0 33804 FS 3 PET HD2 HP 0.115000 1.0080 0 33805 FS 3 PET CE2 CAP -0.115000 12.0110 0 33806 FS 3 PET HE2 HP 0.115000 1.0080 0 33807 FS 3 PET CG CAP 0.100000 12.0110 0 33808 FS 3 PET C1 CL 0.630000 12.0110 0 33809 FS 3 PET O11 OBL -0.520000 15.9990 0 33810 FS 3 PET O12 OSL -0.340000 15.9990 0 33811 FS 3 PET C3 CTL2 -0.050000 12.0110 0 33812 FS 3 PET H31 HAL2 0.090000 1.0080 0 33813 FS 3 PET H32 HAL2 0.090000 1.0080 0 33814 FS 3 PET CZ CAP 0.100000 12.0110 0 33815 FS 3 PET C2 CL 0.630000 12.0110 0 33816 FS 3 PET O21 OBL -0.520000 15.9990 0 33817 FS 3 PET O22 OSL -0.340000 15.9990 0 33818 FS 3 PET C4 CTL2 -0.050000 12.0110 0 33819 FS 3 PET H41 HAL2 0.090000 1.0080 0 33820 FS 3 PET H42 HAL2 0.090000 1.0080 0 33821 FS 4 PET CD1 CAP -0.115000 12.0110 0 33822 FS 4 PET HD1 HP 0.115000 1.0080 0 33823 FS 4 PET CE1 CAP -0.115000 12.0110 0 33824 FS 4 PET HE1 HP 0.115000 1.0080 0 33825 FS 4 PET CD2 CAP -0.115000 12.0110 0 33826 FS 4 PET HD2 HP 0.115000 1.0080 0 33827 FS 4 PET CE2 CAP -0.115000 12.0110 0 33828 FS 4 PET HE2 HP 0.115000 1.0080 0 33829 FS 4 PET CG CAP 0.100000 12.0110 0 33830 FS 4 PET C1 CL 0.630000 12.0110 0 33831 FS 4 PET O11 OBL -0.520000 15.9990 0 33832 FS 4 PET O12 OSL -0.340000 15.9990 0 33833 FS 4 PET C3 CTL2 -0.050000 12.0110 0 33834 FS 4 PET H31 HAL2 0.090000 1.0080 0 33835 FS 4 PET H32 HAL2 0.090000 1.0080 0 33836 FS 4 PET CZ CAP 0.100000 12.0110 0 33837 FS 4 PET C2 CL 0.630000 12.0110 0 33838 FS 4 PET O21 OBL -0.520000 15.9990 0 33839 FS 4 PET O22 OSL -0.340000 15.9990 0 33840 FS 4 PET C4 CTL2 -0.050000 12.0110 0 33841 FS 4 PET H41 HAL2 0.090000 1.0080 0 33842 FS 4 PET H42 HAL2 0.090000 1.0080 0 33843 FS 5 PET CD1 CAP -0.115000 12.0110 0 33844 FS 5 PET HD1 HP 0.115000 1.0080 0 33845 FS 5 PET CE1 CAP -0.115000 12.0110 0 33846 FS 5 PET HE1 HP 0.115000 1.0080 0 33847 FS 5 PET CD2 CAP -0.115000 12.0110 0 33848 FS 5 PET HD2 HP 0.115000 1.0080 0 33849 FS 5 PET CE2 CAP -0.115000 12.0110 0 33850 FS 5 PET HE2 HP 0.115000 1.0080 0 33851 FS 5 PET CG CAP 0.100000 12.0110 0 33852 FS 5 PET C1 CL 0.630000 12.0110 0 33853 FS 5 PET O11 OBL -0.520000 15.9990 0 33854 FS 5 PET O12 OSL -0.340000 15.9990 0 33855 FS 5 PET C3 CTL2 -0.050000 12.0110 0 33856 FS 5 PET H31 HAL2 0.090000 1.0080 0 33857 FS 5 PET H32 HAL2 0.090000 1.0080 0 33858 FS 5 PET CZ CAP 0.100000 12.0110 0 33859 FS 5 PET C2 CL 0.630000 12.0110 0 33860 FS 5 PET O21 OBL -0.520000 15.9990 0 33861 FS 5 PET O22 OSL -0.340000 15.9990 0 33862 FS 5 PET C4 CTL2 -0.050000 12.0110 0 33863 FS 5 PET H41 HAL2 0.090000 1.0080 0 33864 FS 5 PET H42 HAL2 0.090000 1.0080 0 33865 FS 6 PET CD1 CAP -0.115000 12.0110 0 33866 FS 6 PET HD1 HP 0.115000 1.0080 0 33867 FS 6 PET CE1 CAP -0.115000 12.0110 0 33868 FS 6 PET HE1 HP 0.115000 1.0080 0 33869 FS 6 PET CD2 CAP -0.115000 12.0110 0 33870 FS 6 PET HD2 HP 0.115000 1.0080 0 33871 FS 6 PET CE2 CAP -0.115000 12.0110 0 33872 FS 6 PET HE2 HP 0.115000 1.0080 0 33873 FS 6 PET CG CAP 0.100000 12.0110 0 33874 FS 6 PET C1 CL 0.630000 12.0110 0 33875 FS 6 PET O11 OBL -0.520000 15.9990 0 33876 FS 6 PET O12 OSL -0.340000 15.9990 0 33877 FS 6 PET C3 CTL2 -0.050000 12.0110 0 33878 FS 6 PET H31 HAL2 0.090000 1.0080 0 33879 FS 6 PET H32 HAL2 0.090000 1.0080 0 33880 FS 6 PET CZ CAP 0.100000 12.0110 0 33881 FS 6 PET C2 CL 0.630000 12.0110 0 33882 FS 6 PET O21 OBL -0.520000 15.9990 0 33883 FS 6 PET O22 OSL -0.340000 15.9990 0 33884 FS 6 PET C4 CTL2 -0.050000 12.0110 0 33885 FS 6 PET H41 HAL2 0.090000 1.0080 0 33886 FS 6 PET H42 HAL2 0.090000 1.0080 0 33887 FS 7 PET CD1 CAP -0.115000 12.0110 0 33888 FS 7 PET HD1 HP 0.115000 1.0080 0 33889 FS 7 PET CE1 CAP -0.115000 12.0110 0 33890 FS 7 PET HE1 HP 0.115000 1.0080 0 33891 FS 7 PET CD2 CAP -0.115000 12.0110 0 33892 FS 7 PET HD2 HP 0.115000 1.0080 0 33893 FS 7 PET CE2 CAP -0.115000 12.0110 0 33894 FS 7 PET HE2 HP 0.115000 1.0080 0 33895 FS 7 PET CG CAP 0.100000 12.0110 0 33896 FS 7 PET C1 CL 0.630000 12.0110 0 33897 FS 7 PET O11 OBL -0.520000 15.9990 0 33898 FS 7 PET O12 OSL -0.340000 15.9990 0 33899 FS 7 PET C3 CTL2 -0.050000 12.0110 0 33900 FS 7 PET H31 HAL2 0.090000 1.0080 0 33901 FS 7 PET H32 HAL2 0.090000 1.0080 0 33902 FS 7 PET CZ CAP 0.100000 12.0110 0 33903 FS 7 PET C2 CL 0.630000 12.0110 0 33904 FS 7 PET O21 OBL -0.520000 15.9990 0 33905 FS 7 PET O22 OSL -0.340000 15.9990 0 33906 FS 7 PET C4 CTL2 -0.050000 12.0110 0 33907 FS 7 PET H41 HAL2 0.090000 1.0080 0 33908 FS 7 PET H42 HAL2 0.090000 1.0080 0 33909 FS 8 PET CD1 CAP -0.115000 12.0110 0 33910 FS 8 PET HD1 HP 0.115000 1.0080 0 33911 FS 8 PET CE1 CAP -0.115000 12.0110 0 33912 FS 8 PET HE1 HP 0.115000 1.0080 0 33913 FS 8 PET CD2 CAP -0.115000 12.0110 0 33914 FS 8 PET HD2 HP 0.115000 1.0080 0 33915 FS 8 PET CE2 CAP -0.115000 12.0110 0 33916 FS 8 PET HE2 HP 0.115000 1.0080 0 33917 FS 8 PET CG CAP 0.100000 12.0110 0 33918 FS 8 PET C1 CL 0.630000 12.0110 0 33919 FS 8 PET O11 OBL -0.520000 15.9990 0 33920 FS 8 PET O12 OSL -0.340000 15.9990 0 33921 FS 8 PET C3 CTL2 -0.050000 12.0110 0 33922 FS 8 PET H31 HAL2 0.090000 1.0080 0 33923 FS 8 PET H32 HAL2 0.090000 1.0080 0 33924 FS 8 PET CZ CAP 0.100000 12.0110 0 33925 FS 8 PET C2 CL 0.630000 12.0110 0 33926 FS 8 PET O21 OBL -0.520000 15.9990 0 33927 FS 8 PET O22 OSL -0.340000 15.9990 0 33928 FS 8 PET C4 CTL2 -0.050000 12.0110 0 33929 FS 8 PET H41 HAL2 0.090000 1.0080 0 33930 FS 8 PET H42 HAL2 0.090000 1.0080 0 33931 FS 9 PET C1 CD 0.750000 12.0110 0 33932 FS 9 PET O11 OB -0.550000 15.9990 0 33933 FS 9 PET O12 OH1 -0.610000 15.9990 0 33934 FS 9 PET CG CAP -0.030000 12.0110 0 33935 FS 9 PET H12 H 0.440000 1.0080 0 33936 FS 9 PET CD1 CAP -0.115000 12.0110 0 33937 FS 9 PET HD1 HP 0.115000 1.0080 0 33938 FS 9 PET CE1 CAP -0.115000 12.0110 0 33939 FS 9 PET HE1 HP 0.115000 1.0080 0 33940 FS 9 PET CD2 CAP -0.115000 12.0110 0 33941 FS 9 PET HD2 HP 0.115000 1.0080 0 33942 FS 9 PET CE2 CAP -0.115000 12.0110 0 33943 FS 9 PET HE2 HP 0.115000 1.0080 0 33944 FS 9 PET CZ CAP 0.100000 12.0110 0 33945 FS 9 PET C2 CL 0.630000 12.0110 0 33946 FS 9 PET O21 OBL -0.520000 15.9990 0 33947 FS 9 PET O22 OSL -0.340000 15.9990 0 33948 FS 9 PET C4 CTL2 -0.050000 12.0110 0 33949 FS 9 PET H41 HAL2 0.090000 1.0080 0 33950 FS 9 PET H42 HAL2 0.090000 1.0080 0 33951 FT 1 PET C2 CD 0.750000 12.0110 0 33952 FT 1 PET O21 OB -0.550000 15.9990 0 33953 FT 1 PET O22 OH1 -0.610000 15.9990 0 33954 FT 1 PET CZ CAP -0.030000 12.0110 0 33955 FT 1 PET H22 H 0.440000 1.0080 0 33956 FT 1 PET CD1 CAP -0.115000 12.0110 0 33957 FT 1 PET HD1 HP 0.115000 1.0080 0 33958 FT 1 PET CE1 CAP -0.115000 12.0110 0 33959 FT 1 PET HE1 HP 0.115000 1.0080 0 33960 FT 1 PET CD2 CAP -0.115000 12.0110 0 33961 FT 1 PET HD2 HP 0.115000 1.0080 0 33962 FT 1 PET CE2 CAP -0.115000 12.0110 0 33963 FT 1 PET HE2 HP 0.115000 1.0080 0 33964 FT 1 PET CG CAP 0.100000 12.0110 0 33965 FT 1 PET C1 CL 0.630000 12.0110 0 33966 FT 1 PET O11 OBL -0.520000 15.9990 0 33967 FT 1 PET O12 OSL -0.340000 15.9990 0 33968 FT 1 PET C3 CTL2 -0.050000 12.0110 0 33969 FT 1 PET H31 HAL2 0.090000 1.0080 0 33970 FT 1 PET H32 HAL2 0.090000 1.0080 0 33971 FT 2 PET CD1 CAP -0.115000 12.0110 0 33972 FT 2 PET HD1 HP 0.115000 1.0080 0 33973 FT 2 PET CE1 CAP -0.115000 12.0110 0 33974 FT 2 PET HE1 HP 0.115000 1.0080 0 33975 FT 2 PET CD2 CAP -0.115000 12.0110 0 33976 FT 2 PET HD2 HP 0.115000 1.0080 0 33977 FT 2 PET CE2 CAP -0.115000 12.0110 0 33978 FT 2 PET HE2 HP 0.115000 1.0080 0 33979 FT 2 PET CG CAP 0.100000 12.0110 0 33980 FT 2 PET C1 CL 0.630000 12.0110 0 33981 FT 2 PET O11 OBL -0.520000 15.9990 0 33982 FT 2 PET O12 OSL -0.340000 15.9990 0 33983 FT 2 PET C3 CTL2 -0.050000 12.0110 0 33984 FT 2 PET H31 HAL2 0.090000 1.0080 0 33985 FT 2 PET H32 HAL2 0.090000 1.0080 0 33986 FT 2 PET CZ CAP 0.100000 12.0110 0 33987 FT 2 PET C2 CL 0.630000 12.0110 0 33988 FT 2 PET O21 OBL -0.520000 15.9990 0 33989 FT 2 PET O22 OSL -0.340000 15.9990 0 33990 FT 2 PET C4 CTL2 -0.050000 12.0110 0 33991 FT 2 PET H41 HAL2 0.090000 1.0080 0 33992 FT 2 PET H42 HAL2 0.090000 1.0080 0 33993 FT 3 PET CD1 CAP -0.115000 12.0110 0 33994 FT 3 PET HD1 HP 0.115000 1.0080 0 33995 FT 3 PET CE1 CAP -0.115000 12.0110 0 33996 FT 3 PET HE1 HP 0.115000 1.0080 0 33997 FT 3 PET CD2 CAP -0.115000 12.0110 0 33998 FT 3 PET HD2 HP 0.115000 1.0080 0 33999 FT 3 PET CE2 CAP -0.115000 12.0110 0 34000 FT 3 PET HE2 HP 0.115000 1.0080 0 34001 FT 3 PET CG CAP 0.100000 12.0110 0 34002 FT 3 PET C1 CL 0.630000 12.0110 0 34003 FT 3 PET O11 OBL -0.520000 15.9990 0 34004 FT 3 PET O12 OSL -0.340000 15.9990 0 34005 FT 3 PET C3 CTL2 -0.050000 12.0110 0 34006 FT 3 PET H31 HAL2 0.090000 1.0080 0 34007 FT 3 PET H32 HAL2 0.090000 1.0080 0 34008 FT 3 PET CZ CAP 0.100000 12.0110 0 34009 FT 3 PET C2 CL 0.630000 12.0110 0 34010 FT 3 PET O21 OBL -0.520000 15.9990 0 34011 FT 3 PET O22 OSL -0.340000 15.9990 0 34012 FT 3 PET C4 CTL2 -0.050000 12.0110 0 34013 FT 3 PET H41 HAL2 0.090000 1.0080 0 34014 FT 3 PET H42 HAL2 0.090000 1.0080 0 34015 FT 4 PET CD1 CAP -0.115000 12.0110 0 34016 FT 4 PET HD1 HP 0.115000 1.0080 0 34017 FT 4 PET CE1 CAP -0.115000 12.0110 0 34018 FT 4 PET HE1 HP 0.115000 1.0080 0 34019 FT 4 PET CD2 CAP -0.115000 12.0110 0 34020 FT 4 PET HD2 HP 0.115000 1.0080 0 34021 FT 4 PET CE2 CAP -0.115000 12.0110 0 34022 FT 4 PET HE2 HP 0.115000 1.0080 0 34023 FT 4 PET CG CAP 0.100000 12.0110 0 34024 FT 4 PET C1 CL 0.630000 12.0110 0 34025 FT 4 PET O11 OBL -0.520000 15.9990 0 34026 FT 4 PET O12 OSL -0.340000 15.9990 0 34027 FT 4 PET C3 CTL2 -0.050000 12.0110 0 34028 FT 4 PET H31 HAL2 0.090000 1.0080 0 34029 FT 4 PET H32 HAL2 0.090000 1.0080 0 34030 FT 4 PET CZ CAP 0.100000 12.0110 0 34031 FT 4 PET C2 CL 0.630000 12.0110 0 34032 FT 4 PET O21 OBL -0.520000 15.9990 0 34033 FT 4 PET O22 OSL -0.340000 15.9990 0 34034 FT 4 PET C4 CTL2 -0.050000 12.0110 0 34035 FT 4 PET H41 HAL2 0.090000 1.0080 0 34036 FT 4 PET H42 HAL2 0.090000 1.0080 0 34037 FT 5 PET CD1 CAP -0.115000 12.0110 0 34038 FT 5 PET HD1 HP 0.115000 1.0080 0 34039 FT 5 PET CE1 CAP -0.115000 12.0110 0 34040 FT 5 PET HE1 HP 0.115000 1.0080 0 34041 FT 5 PET CD2 CAP -0.115000 12.0110 0 34042 FT 5 PET HD2 HP 0.115000 1.0080 0 34043 FT 5 PET CE2 CAP -0.115000 12.0110 0 34044 FT 5 PET HE2 HP 0.115000 1.0080 0 34045 FT 5 PET CG CAP 0.100000 12.0110 0 34046 FT 5 PET C1 CL 0.630000 12.0110 0 34047 FT 5 PET O11 OBL -0.520000 15.9990 0 34048 FT 5 PET O12 OSL -0.340000 15.9990 0 34049 FT 5 PET C3 CTL2 -0.050000 12.0110 0 34050 FT 5 PET H31 HAL2 0.090000 1.0080 0 34051 FT 5 PET H32 HAL2 0.090000 1.0080 0 34052 FT 5 PET CZ CAP 0.100000 12.0110 0 34053 FT 5 PET C2 CL 0.630000 12.0110 0 34054 FT 5 PET O21 OBL -0.520000 15.9990 0 34055 FT 5 PET O22 OSL -0.340000 15.9990 0 34056 FT 5 PET C4 CTL2 -0.050000 12.0110 0 34057 FT 5 PET H41 HAL2 0.090000 1.0080 0 34058 FT 5 PET H42 HAL2 0.090000 1.0080 0 34059 FT 6 PET CD1 CAP -0.115000 12.0110 0 34060 FT 6 PET HD1 HP 0.115000 1.0080 0 34061 FT 6 PET CE1 CAP -0.115000 12.0110 0 34062 FT 6 PET HE1 HP 0.115000 1.0080 0 34063 FT 6 PET CD2 CAP -0.115000 12.0110 0 34064 FT 6 PET HD2 HP 0.115000 1.0080 0 34065 FT 6 PET CE2 CAP -0.115000 12.0110 0 34066 FT 6 PET HE2 HP 0.115000 1.0080 0 34067 FT 6 PET CG CAP 0.100000 12.0110 0 34068 FT 6 PET C1 CL 0.630000 12.0110 0 34069 FT 6 PET O11 OBL -0.520000 15.9990 0 34070 FT 6 PET O12 OSL -0.340000 15.9990 0 34071 FT 6 PET C3 CTL2 -0.050000 12.0110 0 34072 FT 6 PET H31 HAL2 0.090000 1.0080 0 34073 FT 6 PET H32 HAL2 0.090000 1.0080 0 34074 FT 6 PET CZ CAP 0.100000 12.0110 0 34075 FT 6 PET C2 CL 0.630000 12.0110 0 34076 FT 6 PET O21 OBL -0.520000 15.9990 0 34077 FT 6 PET O22 OSL -0.340000 15.9990 0 34078 FT 6 PET C4 CTL2 -0.050000 12.0110 0 34079 FT 6 PET H41 HAL2 0.090000 1.0080 0 34080 FT 6 PET H42 HAL2 0.090000 1.0080 0 34081 FT 7 PET CD1 CAP -0.115000 12.0110 0 34082 FT 7 PET HD1 HP 0.115000 1.0080 0 34083 FT 7 PET CE1 CAP -0.115000 12.0110 0 34084 FT 7 PET HE1 HP 0.115000 1.0080 0 34085 FT 7 PET CD2 CAP -0.115000 12.0110 0 34086 FT 7 PET HD2 HP 0.115000 1.0080 0 34087 FT 7 PET CE2 CAP -0.115000 12.0110 0 34088 FT 7 PET HE2 HP 0.115000 1.0080 0 34089 FT 7 PET CG CAP 0.100000 12.0110 0 34090 FT 7 PET C1 CL 0.630000 12.0110 0 34091 FT 7 PET O11 OBL -0.520000 15.9990 0 34092 FT 7 PET O12 OSL -0.340000 15.9990 0 34093 FT 7 PET C3 CTL2 -0.050000 12.0110 0 34094 FT 7 PET H31 HAL2 0.090000 1.0080 0 34095 FT 7 PET H32 HAL2 0.090000 1.0080 0 34096 FT 7 PET CZ CAP 0.100000 12.0110 0 34097 FT 7 PET C2 CL 0.630000 12.0110 0 34098 FT 7 PET O21 OBL -0.520000 15.9990 0 34099 FT 7 PET O22 OSL -0.340000 15.9990 0 34100 FT 7 PET C4 CTL2 -0.050000 12.0110 0 34101 FT 7 PET H41 HAL2 0.090000 1.0080 0 34102 FT 7 PET H42 HAL2 0.090000 1.0080 0 34103 FT 8 PET CD1 CAP -0.115000 12.0110 0 34104 FT 8 PET HD1 HP 0.115000 1.0080 0 34105 FT 8 PET CE1 CAP -0.115000 12.0110 0 34106 FT 8 PET HE1 HP 0.115000 1.0080 0 34107 FT 8 PET CD2 CAP -0.115000 12.0110 0 34108 FT 8 PET HD2 HP 0.115000 1.0080 0 34109 FT 8 PET CE2 CAP -0.115000 12.0110 0 34110 FT 8 PET HE2 HP 0.115000 1.0080 0 34111 FT 8 PET CG CAP 0.100000 12.0110 0 34112 FT 8 PET C1 CL 0.630000 12.0110 0 34113 FT 8 PET O11 OBL -0.520000 15.9990 0 34114 FT 8 PET O12 OSL -0.340000 15.9990 0 34115 FT 8 PET C3 CTL2 -0.050000 12.0110 0 34116 FT 8 PET H31 HAL2 0.090000 1.0080 0 34117 FT 8 PET H32 HAL2 0.090000 1.0080 0 34118 FT 8 PET CZ CAP 0.100000 12.0110 0 34119 FT 8 PET C2 CL 0.630000 12.0110 0 34120 FT 8 PET O21 OBL -0.520000 15.9990 0 34121 FT 8 PET O22 OSL -0.340000 15.9990 0 34122 FT 8 PET C4 CTL2 -0.050000 12.0110 0 34123 FT 8 PET H41 HAL2 0.090000 1.0080 0 34124 FT 8 PET H42 HAL2 0.090000 1.0080 0 34125 FT 9 PET C1 CD 0.750000 12.0110 0 34126 FT 9 PET O11 OB -0.550000 15.9990 0 34127 FT 9 PET O12 OH1 -0.610000 15.9990 0 34128 FT 9 PET CG CAP -0.030000 12.0110 0 34129 FT 9 PET H12 H 0.440000 1.0080 0 34130 FT 9 PET CD1 CAP -0.115000 12.0110 0 34131 FT 9 PET HD1 HP 0.115000 1.0080 0 34132 FT 9 PET CE1 CAP -0.115000 12.0110 0 34133 FT 9 PET HE1 HP 0.115000 1.0080 0 34134 FT 9 PET CD2 CAP -0.115000 12.0110 0 34135 FT 9 PET HD2 HP 0.115000 1.0080 0 34136 FT 9 PET CE2 CAP -0.115000 12.0110 0 34137 FT 9 PET HE2 HP 0.115000 1.0080 0 34138 FT 9 PET CZ CAP 0.100000 12.0110 0 34139 FT 9 PET C2 CL 0.630000 12.0110 0 34140 FT 9 PET O21 OBL -0.520000 15.9990 0 34141 FT 9 PET O22 OSL -0.340000 15.9990 0 34142 FT 9 PET C4 CTL2 -0.050000 12.0110 0 34143 FT 9 PET H41 HAL2 0.090000 1.0080 0 34144 FT 9 PET H42 HAL2 0.090000 1.0080 0 34145 FU 1 PET C2 CD 0.750000 12.0110 0 34146 FU 1 PET O21 OB -0.550000 15.9990 0 34147 FU 1 PET O22 OH1 -0.610000 15.9990 0 34148 FU 1 PET CZ CAP -0.030000 12.0110 0 34149 FU 1 PET H22 H 0.440000 1.0080 0 34150 FU 1 PET CD1 CAP -0.115000 12.0110 0 34151 FU 1 PET HD1 HP 0.115000 1.0080 0 34152 FU 1 PET CE1 CAP -0.115000 12.0110 0 34153 FU 1 PET HE1 HP 0.115000 1.0080 0 34154 FU 1 PET CD2 CAP -0.115000 12.0110 0 34155 FU 1 PET HD2 HP 0.115000 1.0080 0 34156 FU 1 PET CE2 CAP -0.115000 12.0110 0 34157 FU 1 PET HE2 HP 0.115000 1.0080 0 34158 FU 1 PET CG CAP 0.100000 12.0110 0 34159 FU 1 PET C1 CL 0.630000 12.0110 0 34160 FU 1 PET O11 OBL -0.520000 15.9990 0 34161 FU 1 PET O12 OSL -0.340000 15.9990 0 34162 FU 1 PET C3 CTL2 -0.050000 12.0110 0 34163 FU 1 PET H31 HAL2 0.090000 1.0080 0 34164 FU 1 PET H32 HAL2 0.090000 1.0080 0 34165 FU 2 PET CD1 CAP -0.115000 12.0110 0 34166 FU 2 PET HD1 HP 0.115000 1.0080 0 34167 FU 2 PET CE1 CAP -0.115000 12.0110 0 34168 FU 2 PET HE1 HP 0.115000 1.0080 0 34169 FU 2 PET CD2 CAP -0.115000 12.0110 0 34170 FU 2 PET HD2 HP 0.115000 1.0080 0 34171 FU 2 PET CE2 CAP -0.115000 12.0110 0 34172 FU 2 PET HE2 HP 0.115000 1.0080 0 34173 FU 2 PET CG CAP 0.100000 12.0110 0 34174 FU 2 PET C1 CL 0.630000 12.0110 0 34175 FU 2 PET O11 OBL -0.520000 15.9990 0 34176 FU 2 PET O12 OSL -0.340000 15.9990 0 34177 FU 2 PET C3 CTL2 -0.050000 12.0110 0 34178 FU 2 PET H31 HAL2 0.090000 1.0080 0 34179 FU 2 PET H32 HAL2 0.090000 1.0080 0 34180 FU 2 PET CZ CAP 0.100000 12.0110 0 34181 FU 2 PET C2 CL 0.630000 12.0110 0 34182 FU 2 PET O21 OBL -0.520000 15.9990 0 34183 FU 2 PET O22 OSL -0.340000 15.9990 0 34184 FU 2 PET C4 CTL2 -0.050000 12.0110 0 34185 FU 2 PET H41 HAL2 0.090000 1.0080 0 34186 FU 2 PET H42 HAL2 0.090000 1.0080 0 34187 FU 3 PET CD1 CAP -0.115000 12.0110 0 34188 FU 3 PET HD1 HP 0.115000 1.0080 0 34189 FU 3 PET CE1 CAP -0.115000 12.0110 0 34190 FU 3 PET HE1 HP 0.115000 1.0080 0 34191 FU 3 PET CD2 CAP -0.115000 12.0110 0 34192 FU 3 PET HD2 HP 0.115000 1.0080 0 34193 FU 3 PET CE2 CAP -0.115000 12.0110 0 34194 FU 3 PET HE2 HP 0.115000 1.0080 0 34195 FU 3 PET CG CAP 0.100000 12.0110 0 34196 FU 3 PET C1 CL 0.630000 12.0110 0 34197 FU 3 PET O11 OBL -0.520000 15.9990 0 34198 FU 3 PET O12 OSL -0.340000 15.9990 0 34199 FU 3 PET C3 CTL2 -0.050000 12.0110 0 34200 FU 3 PET H31 HAL2 0.090000 1.0080 0 34201 FU 3 PET H32 HAL2 0.090000 1.0080 0 34202 FU 3 PET CZ CAP 0.100000 12.0110 0 34203 FU 3 PET C2 CL 0.630000 12.0110 0 34204 FU 3 PET O21 OBL -0.520000 15.9990 0 34205 FU 3 PET O22 OSL -0.340000 15.9990 0 34206 FU 3 PET C4 CTL2 -0.050000 12.0110 0 34207 FU 3 PET H41 HAL2 0.090000 1.0080 0 34208 FU 3 PET H42 HAL2 0.090000 1.0080 0 34209 FU 4 PET CD1 CAP -0.115000 12.0110 0 34210 FU 4 PET HD1 HP 0.115000 1.0080 0 34211 FU 4 PET CE1 CAP -0.115000 12.0110 0 34212 FU 4 PET HE1 HP 0.115000 1.0080 0 34213 FU 4 PET CD2 CAP -0.115000 12.0110 0 34214 FU 4 PET HD2 HP 0.115000 1.0080 0 34215 FU 4 PET CE2 CAP -0.115000 12.0110 0 34216 FU 4 PET HE2 HP 0.115000 1.0080 0 34217 FU 4 PET CG CAP 0.100000 12.0110 0 34218 FU 4 PET C1 CL 0.630000 12.0110 0 34219 FU 4 PET O11 OBL -0.520000 15.9990 0 34220 FU 4 PET O12 OSL -0.340000 15.9990 0 34221 FU 4 PET C3 CTL2 -0.050000 12.0110 0 34222 FU 4 PET H31 HAL2 0.090000 1.0080 0 34223 FU 4 PET H32 HAL2 0.090000 1.0080 0 34224 FU 4 PET CZ CAP 0.100000 12.0110 0 34225 FU 4 PET C2 CL 0.630000 12.0110 0 34226 FU 4 PET O21 OBL -0.520000 15.9990 0 34227 FU 4 PET O22 OSL -0.340000 15.9990 0 34228 FU 4 PET C4 CTL2 -0.050000 12.0110 0 34229 FU 4 PET H41 HAL2 0.090000 1.0080 0 34230 FU 4 PET H42 HAL2 0.090000 1.0080 0 34231 FU 5 PET CD1 CAP -0.115000 12.0110 0 34232 FU 5 PET HD1 HP 0.115000 1.0080 0 34233 FU 5 PET CE1 CAP -0.115000 12.0110 0 34234 FU 5 PET HE1 HP 0.115000 1.0080 0 34235 FU 5 PET CD2 CAP -0.115000 12.0110 0 34236 FU 5 PET HD2 HP 0.115000 1.0080 0 34237 FU 5 PET CE2 CAP -0.115000 12.0110 0 34238 FU 5 PET HE2 HP 0.115000 1.0080 0 34239 FU 5 PET CG CAP 0.100000 12.0110 0 34240 FU 5 PET C1 CL 0.630000 12.0110 0 34241 FU 5 PET O11 OBL -0.520000 15.9990 0 34242 FU 5 PET O12 OSL -0.340000 15.9990 0 34243 FU 5 PET C3 CTL2 -0.050000 12.0110 0 34244 FU 5 PET H31 HAL2 0.090000 1.0080 0 34245 FU 5 PET H32 HAL2 0.090000 1.0080 0 34246 FU 5 PET CZ CAP 0.100000 12.0110 0 34247 FU 5 PET C2 CL 0.630000 12.0110 0 34248 FU 5 PET O21 OBL -0.520000 15.9990 0 34249 FU 5 PET O22 OSL -0.340000 15.9990 0 34250 FU 5 PET C4 CTL2 -0.050000 12.0110 0 34251 FU 5 PET H41 HAL2 0.090000 1.0080 0 34252 FU 5 PET H42 HAL2 0.090000 1.0080 0 34253 FU 6 PET CD1 CAP -0.115000 12.0110 0 34254 FU 6 PET HD1 HP 0.115000 1.0080 0 34255 FU 6 PET CE1 CAP -0.115000 12.0110 0 34256 FU 6 PET HE1 HP 0.115000 1.0080 0 34257 FU 6 PET CD2 CAP -0.115000 12.0110 0 34258 FU 6 PET HD2 HP 0.115000 1.0080 0 34259 FU 6 PET CE2 CAP -0.115000 12.0110 0 34260 FU 6 PET HE2 HP 0.115000 1.0080 0 34261 FU 6 PET CG CAP 0.100000 12.0110 0 34262 FU 6 PET C1 CL 0.630000 12.0110 0 34263 FU 6 PET O11 OBL -0.520000 15.9990 0 34264 FU 6 PET O12 OSL -0.340000 15.9990 0 34265 FU 6 PET C3 CTL2 -0.050000 12.0110 0 34266 FU 6 PET H31 HAL2 0.090000 1.0080 0 34267 FU 6 PET H32 HAL2 0.090000 1.0080 0 34268 FU 6 PET CZ CAP 0.100000 12.0110 0 34269 FU 6 PET C2 CL 0.630000 12.0110 0 34270 FU 6 PET O21 OBL -0.520000 15.9990 0 34271 FU 6 PET O22 OSL -0.340000 15.9990 0 34272 FU 6 PET C4 CTL2 -0.050000 12.0110 0 34273 FU 6 PET H41 HAL2 0.090000 1.0080 0 34274 FU 6 PET H42 HAL2 0.090000 1.0080 0 34275 FU 7 PET CD1 CAP -0.115000 12.0110 0 34276 FU 7 PET HD1 HP 0.115000 1.0080 0 34277 FU 7 PET CE1 CAP -0.115000 12.0110 0 34278 FU 7 PET HE1 HP 0.115000 1.0080 0 34279 FU 7 PET CD2 CAP -0.115000 12.0110 0 34280 FU 7 PET HD2 HP 0.115000 1.0080 0 34281 FU 7 PET CE2 CAP -0.115000 12.0110 0 34282 FU 7 PET HE2 HP 0.115000 1.0080 0 34283 FU 7 PET CG CAP 0.100000 12.0110 0 34284 FU 7 PET C1 CL 0.630000 12.0110 0 34285 FU 7 PET O11 OBL -0.520000 15.9990 0 34286 FU 7 PET O12 OSL -0.340000 15.9990 0 34287 FU 7 PET C3 CTL2 -0.050000 12.0110 0 34288 FU 7 PET H31 HAL2 0.090000 1.0080 0 34289 FU 7 PET H32 HAL2 0.090000 1.0080 0 34290 FU 7 PET CZ CAP 0.100000 12.0110 0 34291 FU 7 PET C2 CL 0.630000 12.0110 0 34292 FU 7 PET O21 OBL -0.520000 15.9990 0 34293 FU 7 PET O22 OSL -0.340000 15.9990 0 34294 FU 7 PET C4 CTL2 -0.050000 12.0110 0 34295 FU 7 PET H41 HAL2 0.090000 1.0080 0 34296 FU 7 PET H42 HAL2 0.090000 1.0080 0 34297 FU 8 PET CD1 CAP -0.115000 12.0110 0 34298 FU 8 PET HD1 HP 0.115000 1.0080 0 34299 FU 8 PET CE1 CAP -0.115000 12.0110 0 34300 FU 8 PET HE1 HP 0.115000 1.0080 0 34301 FU 8 PET CD2 CAP -0.115000 12.0110 0 34302 FU 8 PET HD2 HP 0.115000 1.0080 0 34303 FU 8 PET CE2 CAP -0.115000 12.0110 0 34304 FU 8 PET HE2 HP 0.115000 1.0080 0 34305 FU 8 PET CG CAP 0.100000 12.0110 0 34306 FU 8 PET C1 CL 0.630000 12.0110 0 34307 FU 8 PET O11 OBL -0.520000 15.9990 0 34308 FU 8 PET O12 OSL -0.340000 15.9990 0 34309 FU 8 PET C3 CTL2 -0.050000 12.0110 0 34310 FU 8 PET H31 HAL2 0.090000 1.0080 0 34311 FU 8 PET H32 HAL2 0.090000 1.0080 0 34312 FU 8 PET CZ CAP 0.100000 12.0110 0 34313 FU 8 PET C2 CL 0.630000 12.0110 0 34314 FU 8 PET O21 OBL -0.520000 15.9990 0 34315 FU 8 PET O22 OSL -0.340000 15.9990 0 34316 FU 8 PET C4 CTL2 -0.050000 12.0110 0 34317 FU 8 PET H41 HAL2 0.090000 1.0080 0 34318 FU 8 PET H42 HAL2 0.090000 1.0080 0 34319 FU 9 PET C1 CD 0.750000 12.0110 0 34320 FU 9 PET O11 OB -0.550000 15.9990 0 34321 FU 9 PET O12 OH1 -0.610000 15.9990 0 34322 FU 9 PET CG CAP -0.030000 12.0110 0 34323 FU 9 PET H12 H 0.440000 1.0080 0 34324 FU 9 PET CD1 CAP -0.115000 12.0110 0 34325 FU 9 PET HD1 HP 0.115000 1.0080 0 34326 FU 9 PET CE1 CAP -0.115000 12.0110 0 34327 FU 9 PET HE1 HP 0.115000 1.0080 0 34328 FU 9 PET CD2 CAP -0.115000 12.0110 0 34329 FU 9 PET HD2 HP 0.115000 1.0080 0 34330 FU 9 PET CE2 CAP -0.115000 12.0110 0 34331 FU 9 PET HE2 HP 0.115000 1.0080 0 34332 FU 9 PET CZ CAP 0.100000 12.0110 0 34333 FU 9 PET C2 CL 0.630000 12.0110 0 34334 FU 9 PET O21 OBL -0.520000 15.9990 0 34335 FU 9 PET O22 OSL -0.340000 15.9990 0 34336 FU 9 PET C4 CTL2 -0.050000 12.0110 0 34337 FU 9 PET H41 HAL2 0.090000 1.0080 0 34338 FU 9 PET H42 HAL2 0.090000 1.0080 0 34339 FV 1 PET C2 CD 0.750000 12.0110 0 34340 FV 1 PET O21 OB -0.550000 15.9990 0 34341 FV 1 PET O22 OH1 -0.610000 15.9990 0 34342 FV 1 PET CZ CAP -0.030000 12.0110 0 34343 FV 1 PET H22 H 0.440000 1.0080 0 34344 FV 1 PET CD1 CAP -0.115000 12.0110 0 34345 FV 1 PET HD1 HP 0.115000 1.0080 0 34346 FV 1 PET CE1 CAP -0.115000 12.0110 0 34347 FV 1 PET HE1 HP 0.115000 1.0080 0 34348 FV 1 PET CD2 CAP -0.115000 12.0110 0 34349 FV 1 PET HD2 HP 0.115000 1.0080 0 34350 FV 1 PET CE2 CAP -0.115000 12.0110 0 34351 FV 1 PET HE2 HP 0.115000 1.0080 0 34352 FV 1 PET CG CAP 0.100000 12.0110 0 34353 FV 1 PET C1 CL 0.630000 12.0110 0 34354 FV 1 PET O11 OBL -0.520000 15.9990 0 34355 FV 1 PET O12 OSL -0.340000 15.9990 0 34356 FV 1 PET C3 CTL2 -0.050000 12.0110 0 34357 FV 1 PET H31 HAL2 0.090000 1.0080 0 34358 FV 1 PET H32 HAL2 0.090000 1.0080 0 34359 FV 2 PET CD1 CAP -0.115000 12.0110 0 34360 FV 2 PET HD1 HP 0.115000 1.0080 0 34361 FV 2 PET CE1 CAP -0.115000 12.0110 0 34362 FV 2 PET HE1 HP 0.115000 1.0080 0 34363 FV 2 PET CD2 CAP -0.115000 12.0110 0 34364 FV 2 PET HD2 HP 0.115000 1.0080 0 34365 FV 2 PET CE2 CAP -0.115000 12.0110 0 34366 FV 2 PET HE2 HP 0.115000 1.0080 0 34367 FV 2 PET CG CAP 0.100000 12.0110 0 34368 FV 2 PET C1 CL 0.630000 12.0110 0 34369 FV 2 PET O11 OBL -0.520000 15.9990 0 34370 FV 2 PET O12 OSL -0.340000 15.9990 0 34371 FV 2 PET C3 CTL2 -0.050000 12.0110 0 34372 FV 2 PET H31 HAL2 0.090000 1.0080 0 34373 FV 2 PET H32 HAL2 0.090000 1.0080 0 34374 FV 2 PET CZ CAP 0.100000 12.0110 0 34375 FV 2 PET C2 CL 0.630000 12.0110 0 34376 FV 2 PET O21 OBL -0.520000 15.9990 0 34377 FV 2 PET O22 OSL -0.340000 15.9990 0 34378 FV 2 PET C4 CTL2 -0.050000 12.0110 0 34379 FV 2 PET H41 HAL2 0.090000 1.0080 0 34380 FV 2 PET H42 HAL2 0.090000 1.0080 0 34381 FV 3 PET CD1 CAP -0.115000 12.0110 0 34382 FV 3 PET HD1 HP 0.115000 1.0080 0 34383 FV 3 PET CE1 CAP -0.115000 12.0110 0 34384 FV 3 PET HE1 HP 0.115000 1.0080 0 34385 FV 3 PET CD2 CAP -0.115000 12.0110 0 34386 FV 3 PET HD2 HP 0.115000 1.0080 0 34387 FV 3 PET CE2 CAP -0.115000 12.0110 0 34388 FV 3 PET HE2 HP 0.115000 1.0080 0 34389 FV 3 PET CG CAP 0.100000 12.0110 0 34390 FV 3 PET C1 CL 0.630000 12.0110 0 34391 FV 3 PET O11 OBL -0.520000 15.9990 0 34392 FV 3 PET O12 OSL -0.340000 15.9990 0 34393 FV 3 PET C3 CTL2 -0.050000 12.0110 0 34394 FV 3 PET H31 HAL2 0.090000 1.0080 0 34395 FV 3 PET H32 HAL2 0.090000 1.0080 0 34396 FV 3 PET CZ CAP 0.100000 12.0110 0 34397 FV 3 PET C2 CL 0.630000 12.0110 0 34398 FV 3 PET O21 OBL -0.520000 15.9990 0 34399 FV 3 PET O22 OSL -0.340000 15.9990 0 34400 FV 3 PET C4 CTL2 -0.050000 12.0110 0 34401 FV 3 PET H41 HAL2 0.090000 1.0080 0 34402 FV 3 PET H42 HAL2 0.090000 1.0080 0 34403 FV 4 PET CD1 CAP -0.115000 12.0110 0 34404 FV 4 PET HD1 HP 0.115000 1.0080 0 34405 FV 4 PET CE1 CAP -0.115000 12.0110 0 34406 FV 4 PET HE1 HP 0.115000 1.0080 0 34407 FV 4 PET CD2 CAP -0.115000 12.0110 0 34408 FV 4 PET HD2 HP 0.115000 1.0080 0 34409 FV 4 PET CE2 CAP -0.115000 12.0110 0 34410 FV 4 PET HE2 HP 0.115000 1.0080 0 34411 FV 4 PET CG CAP 0.100000 12.0110 0 34412 FV 4 PET C1 CL 0.630000 12.0110 0 34413 FV 4 PET O11 OBL -0.520000 15.9990 0 34414 FV 4 PET O12 OSL -0.340000 15.9990 0 34415 FV 4 PET C3 CTL2 -0.050000 12.0110 0 34416 FV 4 PET H31 HAL2 0.090000 1.0080 0 34417 FV 4 PET H32 HAL2 0.090000 1.0080 0 34418 FV 4 PET CZ CAP 0.100000 12.0110 0 34419 FV 4 PET C2 CL 0.630000 12.0110 0 34420 FV 4 PET O21 OBL -0.520000 15.9990 0 34421 FV 4 PET O22 OSL -0.340000 15.9990 0 34422 FV 4 PET C4 CTL2 -0.050000 12.0110 0 34423 FV 4 PET H41 HAL2 0.090000 1.0080 0 34424 FV 4 PET H42 HAL2 0.090000 1.0080 0 34425 FV 5 PET CD1 CAP -0.115000 12.0110 0 34426 FV 5 PET HD1 HP 0.115000 1.0080 0 34427 FV 5 PET CE1 CAP -0.115000 12.0110 0 34428 FV 5 PET HE1 HP 0.115000 1.0080 0 34429 FV 5 PET CD2 CAP -0.115000 12.0110 0 34430 FV 5 PET HD2 HP 0.115000 1.0080 0 34431 FV 5 PET CE2 CAP -0.115000 12.0110 0 34432 FV 5 PET HE2 HP 0.115000 1.0080 0 34433 FV 5 PET CG CAP 0.100000 12.0110 0 34434 FV 5 PET C1 CL 0.630000 12.0110 0 34435 FV 5 PET O11 OBL -0.520000 15.9990 0 34436 FV 5 PET O12 OSL -0.340000 15.9990 0 34437 FV 5 PET C3 CTL2 -0.050000 12.0110 0 34438 FV 5 PET H31 HAL2 0.090000 1.0080 0 34439 FV 5 PET H32 HAL2 0.090000 1.0080 0 34440 FV 5 PET CZ CAP 0.100000 12.0110 0 34441 FV 5 PET C2 CL 0.630000 12.0110 0 34442 FV 5 PET O21 OBL -0.520000 15.9990 0 34443 FV 5 PET O22 OSL -0.340000 15.9990 0 34444 FV 5 PET C4 CTL2 -0.050000 12.0110 0 34445 FV 5 PET H41 HAL2 0.090000 1.0080 0 34446 FV 5 PET H42 HAL2 0.090000 1.0080 0 34447 FV 6 PET CD1 CAP -0.115000 12.0110 0 34448 FV 6 PET HD1 HP 0.115000 1.0080 0 34449 FV 6 PET CE1 CAP -0.115000 12.0110 0 34450 FV 6 PET HE1 HP 0.115000 1.0080 0 34451 FV 6 PET CD2 CAP -0.115000 12.0110 0 34452 FV 6 PET HD2 HP 0.115000 1.0080 0 34453 FV 6 PET CE2 CAP -0.115000 12.0110 0 34454 FV 6 PET HE2 HP 0.115000 1.0080 0 34455 FV 6 PET CG CAP 0.100000 12.0110 0 34456 FV 6 PET C1 CL 0.630000 12.0110 0 34457 FV 6 PET O11 OBL -0.520000 15.9990 0 34458 FV 6 PET O12 OSL -0.340000 15.9990 0 34459 FV 6 PET C3 CTL2 -0.050000 12.0110 0 34460 FV 6 PET H31 HAL2 0.090000 1.0080 0 34461 FV 6 PET H32 HAL2 0.090000 1.0080 0 34462 FV 6 PET CZ CAP 0.100000 12.0110 0 34463 FV 6 PET C2 CL 0.630000 12.0110 0 34464 FV 6 PET O21 OBL -0.520000 15.9990 0 34465 FV 6 PET O22 OSL -0.340000 15.9990 0 34466 FV 6 PET C4 CTL2 -0.050000 12.0110 0 34467 FV 6 PET H41 HAL2 0.090000 1.0080 0 34468 FV 6 PET H42 HAL2 0.090000 1.0080 0 34469 FV 7 PET CD1 CAP -0.115000 12.0110 0 34470 FV 7 PET HD1 HP 0.115000 1.0080 0 34471 FV 7 PET CE1 CAP -0.115000 12.0110 0 34472 FV 7 PET HE1 HP 0.115000 1.0080 0 34473 FV 7 PET CD2 CAP -0.115000 12.0110 0 34474 FV 7 PET HD2 HP 0.115000 1.0080 0 34475 FV 7 PET CE2 CAP -0.115000 12.0110 0 34476 FV 7 PET HE2 HP 0.115000 1.0080 0 34477 FV 7 PET CG CAP 0.100000 12.0110 0 34478 FV 7 PET C1 CL 0.630000 12.0110 0 34479 FV 7 PET O11 OBL -0.520000 15.9990 0 34480 FV 7 PET O12 OSL -0.340000 15.9990 0 34481 FV 7 PET C3 CTL2 -0.050000 12.0110 0 34482 FV 7 PET H31 HAL2 0.090000 1.0080 0 34483 FV 7 PET H32 HAL2 0.090000 1.0080 0 34484 FV 7 PET CZ CAP 0.100000 12.0110 0 34485 FV 7 PET C2 CL 0.630000 12.0110 0 34486 FV 7 PET O21 OBL -0.520000 15.9990 0 34487 FV 7 PET O22 OSL -0.340000 15.9990 0 34488 FV 7 PET C4 CTL2 -0.050000 12.0110 0 34489 FV 7 PET H41 HAL2 0.090000 1.0080 0 34490 FV 7 PET H42 HAL2 0.090000 1.0080 0 34491 FV 8 PET CD1 CAP -0.115000 12.0110 0 34492 FV 8 PET HD1 HP 0.115000 1.0080 0 34493 FV 8 PET CE1 CAP -0.115000 12.0110 0 34494 FV 8 PET HE1 HP 0.115000 1.0080 0 34495 FV 8 PET CD2 CAP -0.115000 12.0110 0 34496 FV 8 PET HD2 HP 0.115000 1.0080 0 34497 FV 8 PET CE2 CAP -0.115000 12.0110 0 34498 FV 8 PET HE2 HP 0.115000 1.0080 0 34499 FV 8 PET CG CAP 0.100000 12.0110 0 34500 FV 8 PET C1 CL 0.630000 12.0110 0 34501 FV 8 PET O11 OBL -0.520000 15.9990 0 34502 FV 8 PET O12 OSL -0.340000 15.9990 0 34503 FV 8 PET C3 CTL2 -0.050000 12.0110 0 34504 FV 8 PET H31 HAL2 0.090000 1.0080 0 34505 FV 8 PET H32 HAL2 0.090000 1.0080 0 34506 FV 8 PET CZ CAP 0.100000 12.0110 0 34507 FV 8 PET C2 CL 0.630000 12.0110 0 34508 FV 8 PET O21 OBL -0.520000 15.9990 0 34509 FV 8 PET O22 OSL -0.340000 15.9990 0 34510 FV 8 PET C4 CTL2 -0.050000 12.0110 0 34511 FV 8 PET H41 HAL2 0.090000 1.0080 0 34512 FV 8 PET H42 HAL2 0.090000 1.0080 0 34513 FV 9 PET C1 CD 0.750000 12.0110 0 34514 FV 9 PET O11 OB -0.550000 15.9990 0 34515 FV 9 PET O12 OH1 -0.610000 15.9990 0 34516 FV 9 PET CG CAP -0.030000 12.0110 0 34517 FV 9 PET H12 H 0.440000 1.0080 0 34518 FV 9 PET CD1 CAP -0.115000 12.0110 0 34519 FV 9 PET HD1 HP 0.115000 1.0080 0 34520 FV 9 PET CE1 CAP -0.115000 12.0110 0 34521 FV 9 PET HE1 HP 0.115000 1.0080 0 34522 FV 9 PET CD2 CAP -0.115000 12.0110 0 34523 FV 9 PET HD2 HP 0.115000 1.0080 0 34524 FV 9 PET CE2 CAP -0.115000 12.0110 0 34525 FV 9 PET HE2 HP 0.115000 1.0080 0 34526 FV 9 PET CZ CAP 0.100000 12.0110 0 34527 FV 9 PET C2 CL 0.630000 12.0110 0 34528 FV 9 PET O21 OBL -0.520000 15.9990 0 34529 FV 9 PET O22 OSL -0.340000 15.9990 0 34530 FV 9 PET C4 CTL2 -0.050000 12.0110 0 34531 FV 9 PET H41 HAL2 0.090000 1.0080 0 34532 FV 9 PET H42 HAL2 0.090000 1.0080 0 34533 FW 1 PET C2 CD 0.750000 12.0110 0 34534 FW 1 PET O21 OB -0.550000 15.9990 0 34535 FW 1 PET O22 OH1 -0.610000 15.9990 0 34536 FW 1 PET CZ CAP -0.030000 12.0110 0 34537 FW 1 PET H22 H 0.440000 1.0080 0 34538 FW 1 PET CD1 CAP -0.115000 12.0110 0 34539 FW 1 PET HD1 HP 0.115000 1.0080 0 34540 FW 1 PET CE1 CAP -0.115000 12.0110 0 34541 FW 1 PET HE1 HP 0.115000 1.0080 0 34542 FW 1 PET CD2 CAP -0.115000 12.0110 0 34543 FW 1 PET HD2 HP 0.115000 1.0080 0 34544 FW 1 PET CE2 CAP -0.115000 12.0110 0 34545 FW 1 PET HE2 HP 0.115000 1.0080 0 34546 FW 1 PET CG CAP 0.100000 12.0110 0 34547 FW 1 PET C1 CL 0.630000 12.0110 0 34548 FW 1 PET O11 OBL -0.520000 15.9990 0 34549 FW 1 PET O12 OSL -0.340000 15.9990 0 34550 FW 1 PET C3 CTL2 -0.050000 12.0110 0 34551 FW 1 PET H31 HAL2 0.090000 1.0080 0 34552 FW 1 PET H32 HAL2 0.090000 1.0080 0 34553 FW 2 PET CD1 CAP -0.115000 12.0110 0 34554 FW 2 PET HD1 HP 0.115000 1.0080 0 34555 FW 2 PET CE1 CAP -0.115000 12.0110 0 34556 FW 2 PET HE1 HP 0.115000 1.0080 0 34557 FW 2 PET CD2 CAP -0.115000 12.0110 0 34558 FW 2 PET HD2 HP 0.115000 1.0080 0 34559 FW 2 PET CE2 CAP -0.115000 12.0110 0 34560 FW 2 PET HE2 HP 0.115000 1.0080 0 34561 FW 2 PET CG CAP 0.100000 12.0110 0 34562 FW 2 PET C1 CL 0.630000 12.0110 0 34563 FW 2 PET O11 OBL -0.520000 15.9990 0 34564 FW 2 PET O12 OSL -0.340000 15.9990 0 34565 FW 2 PET C3 CTL2 -0.050000 12.0110 0 34566 FW 2 PET H31 HAL2 0.090000 1.0080 0 34567 FW 2 PET H32 HAL2 0.090000 1.0080 0 34568 FW 2 PET CZ CAP 0.100000 12.0110 0 34569 FW 2 PET C2 CL 0.630000 12.0110 0 34570 FW 2 PET O21 OBL -0.520000 15.9990 0 34571 FW 2 PET O22 OSL -0.340000 15.9990 0 34572 FW 2 PET C4 CTL2 -0.050000 12.0110 0 34573 FW 2 PET H41 HAL2 0.090000 1.0080 0 34574 FW 2 PET H42 HAL2 0.090000 1.0080 0 34575 FW 3 PET CD1 CAP -0.115000 12.0110 0 34576 FW 3 PET HD1 HP 0.115000 1.0080 0 34577 FW 3 PET CE1 CAP -0.115000 12.0110 0 34578 FW 3 PET HE1 HP 0.115000 1.0080 0 34579 FW 3 PET CD2 CAP -0.115000 12.0110 0 34580 FW 3 PET HD2 HP 0.115000 1.0080 0 34581 FW 3 PET CE2 CAP -0.115000 12.0110 0 34582 FW 3 PET HE2 HP 0.115000 1.0080 0 34583 FW 3 PET CG CAP 0.100000 12.0110 0 34584 FW 3 PET C1 CL 0.630000 12.0110 0 34585 FW 3 PET O11 OBL -0.520000 15.9990 0 34586 FW 3 PET O12 OSL -0.340000 15.9990 0 34587 FW 3 PET C3 CTL2 -0.050000 12.0110 0 34588 FW 3 PET H31 HAL2 0.090000 1.0080 0 34589 FW 3 PET H32 HAL2 0.090000 1.0080 0 34590 FW 3 PET CZ CAP 0.100000 12.0110 0 34591 FW 3 PET C2 CL 0.630000 12.0110 0 34592 FW 3 PET O21 OBL -0.520000 15.9990 0 34593 FW 3 PET O22 OSL -0.340000 15.9990 0 34594 FW 3 PET C4 CTL2 -0.050000 12.0110 0 34595 FW 3 PET H41 HAL2 0.090000 1.0080 0 34596 FW 3 PET H42 HAL2 0.090000 1.0080 0 34597 FW 4 PET CD1 CAP -0.115000 12.0110 0 34598 FW 4 PET HD1 HP 0.115000 1.0080 0 34599 FW 4 PET CE1 CAP -0.115000 12.0110 0 34600 FW 4 PET HE1 HP 0.115000 1.0080 0 34601 FW 4 PET CD2 CAP -0.115000 12.0110 0 34602 FW 4 PET HD2 HP 0.115000 1.0080 0 34603 FW 4 PET CE2 CAP -0.115000 12.0110 0 34604 FW 4 PET HE2 HP 0.115000 1.0080 0 34605 FW 4 PET CG CAP 0.100000 12.0110 0 34606 FW 4 PET C1 CL 0.630000 12.0110 0 34607 FW 4 PET O11 OBL -0.520000 15.9990 0 34608 FW 4 PET O12 OSL -0.340000 15.9990 0 34609 FW 4 PET C3 CTL2 -0.050000 12.0110 0 34610 FW 4 PET H31 HAL2 0.090000 1.0080 0 34611 FW 4 PET H32 HAL2 0.090000 1.0080 0 34612 FW 4 PET CZ CAP 0.100000 12.0110 0 34613 FW 4 PET C2 CL 0.630000 12.0110 0 34614 FW 4 PET O21 OBL -0.520000 15.9990 0 34615 FW 4 PET O22 OSL -0.340000 15.9990 0 34616 FW 4 PET C4 CTL2 -0.050000 12.0110 0 34617 FW 4 PET H41 HAL2 0.090000 1.0080 0 34618 FW 4 PET H42 HAL2 0.090000 1.0080 0 34619 FW 5 PET CD1 CAP -0.115000 12.0110 0 34620 FW 5 PET HD1 HP 0.115000 1.0080 0 34621 FW 5 PET CE1 CAP -0.115000 12.0110 0 34622 FW 5 PET HE1 HP 0.115000 1.0080 0 34623 FW 5 PET CD2 CAP -0.115000 12.0110 0 34624 FW 5 PET HD2 HP 0.115000 1.0080 0 34625 FW 5 PET CE2 CAP -0.115000 12.0110 0 34626 FW 5 PET HE2 HP 0.115000 1.0080 0 34627 FW 5 PET CG CAP 0.100000 12.0110 0 34628 FW 5 PET C1 CL 0.630000 12.0110 0 34629 FW 5 PET O11 OBL -0.520000 15.9990 0 34630 FW 5 PET O12 OSL -0.340000 15.9990 0 34631 FW 5 PET C3 CTL2 -0.050000 12.0110 0 34632 FW 5 PET H31 HAL2 0.090000 1.0080 0 34633 FW 5 PET H32 HAL2 0.090000 1.0080 0 34634 FW 5 PET CZ CAP 0.100000 12.0110 0 34635 FW 5 PET C2 CL 0.630000 12.0110 0 34636 FW 5 PET O21 OBL -0.520000 15.9990 0 34637 FW 5 PET O22 OSL -0.340000 15.9990 0 34638 FW 5 PET C4 CTL2 -0.050000 12.0110 0 34639 FW 5 PET H41 HAL2 0.090000 1.0080 0 34640 FW 5 PET H42 HAL2 0.090000 1.0080 0 34641 FW 6 PET CD1 CAP -0.115000 12.0110 0 34642 FW 6 PET HD1 HP 0.115000 1.0080 0 34643 FW 6 PET CE1 CAP -0.115000 12.0110 0 34644 FW 6 PET HE1 HP 0.115000 1.0080 0 34645 FW 6 PET CD2 CAP -0.115000 12.0110 0 34646 FW 6 PET HD2 HP 0.115000 1.0080 0 34647 FW 6 PET CE2 CAP -0.115000 12.0110 0 34648 FW 6 PET HE2 HP 0.115000 1.0080 0 34649 FW 6 PET CG CAP 0.100000 12.0110 0 34650 FW 6 PET C1 CL 0.630000 12.0110 0 34651 FW 6 PET O11 OBL -0.520000 15.9990 0 34652 FW 6 PET O12 OSL -0.340000 15.9990 0 34653 FW 6 PET C3 CTL2 -0.050000 12.0110 0 34654 FW 6 PET H31 HAL2 0.090000 1.0080 0 34655 FW 6 PET H32 HAL2 0.090000 1.0080 0 34656 FW 6 PET CZ CAP 0.100000 12.0110 0 34657 FW 6 PET C2 CL 0.630000 12.0110 0 34658 FW 6 PET O21 OBL -0.520000 15.9990 0 34659 FW 6 PET O22 OSL -0.340000 15.9990 0 34660 FW 6 PET C4 CTL2 -0.050000 12.0110 0 34661 FW 6 PET H41 HAL2 0.090000 1.0080 0 34662 FW 6 PET H42 HAL2 0.090000 1.0080 0 34663 FW 7 PET CD1 CAP -0.115000 12.0110 0 34664 FW 7 PET HD1 HP 0.115000 1.0080 0 34665 FW 7 PET CE1 CAP -0.115000 12.0110 0 34666 FW 7 PET HE1 HP 0.115000 1.0080 0 34667 FW 7 PET CD2 CAP -0.115000 12.0110 0 34668 FW 7 PET HD2 HP 0.115000 1.0080 0 34669 FW 7 PET CE2 CAP -0.115000 12.0110 0 34670 FW 7 PET HE2 HP 0.115000 1.0080 0 34671 FW 7 PET CG CAP 0.100000 12.0110 0 34672 FW 7 PET C1 CL 0.630000 12.0110 0 34673 FW 7 PET O11 OBL -0.520000 15.9990 0 34674 FW 7 PET O12 OSL -0.340000 15.9990 0 34675 FW 7 PET C3 CTL2 -0.050000 12.0110 0 34676 FW 7 PET H31 HAL2 0.090000 1.0080 0 34677 FW 7 PET H32 HAL2 0.090000 1.0080 0 34678 FW 7 PET CZ CAP 0.100000 12.0110 0 34679 FW 7 PET C2 CL 0.630000 12.0110 0 34680 FW 7 PET O21 OBL -0.520000 15.9990 0 34681 FW 7 PET O22 OSL -0.340000 15.9990 0 34682 FW 7 PET C4 CTL2 -0.050000 12.0110 0 34683 FW 7 PET H41 HAL2 0.090000 1.0080 0 34684 FW 7 PET H42 HAL2 0.090000 1.0080 0 34685 FW 8 PET CD1 CAP -0.115000 12.0110 0 34686 FW 8 PET HD1 HP 0.115000 1.0080 0 34687 FW 8 PET CE1 CAP -0.115000 12.0110 0 34688 FW 8 PET HE1 HP 0.115000 1.0080 0 34689 FW 8 PET CD2 CAP -0.115000 12.0110 0 34690 FW 8 PET HD2 HP 0.115000 1.0080 0 34691 FW 8 PET CE2 CAP -0.115000 12.0110 0 34692 FW 8 PET HE2 HP 0.115000 1.0080 0 34693 FW 8 PET CG CAP 0.100000 12.0110 0 34694 FW 8 PET C1 CL 0.630000 12.0110 0 34695 FW 8 PET O11 OBL -0.520000 15.9990 0 34696 FW 8 PET O12 OSL -0.340000 15.9990 0 34697 FW 8 PET C3 CTL2 -0.050000 12.0110 0 34698 FW 8 PET H31 HAL2 0.090000 1.0080 0 34699 FW 8 PET H32 HAL2 0.090000 1.0080 0 34700 FW 8 PET CZ CAP 0.100000 12.0110 0 34701 FW 8 PET C2 CL 0.630000 12.0110 0 34702 FW 8 PET O21 OBL -0.520000 15.9990 0 34703 FW 8 PET O22 OSL -0.340000 15.9990 0 34704 FW 8 PET C4 CTL2 -0.050000 12.0110 0 34705 FW 8 PET H41 HAL2 0.090000 1.0080 0 34706 FW 8 PET H42 HAL2 0.090000 1.0080 0 34707 FW 9 PET C1 CD 0.750000 12.0110 0 34708 FW 9 PET O11 OB -0.550000 15.9990 0 34709 FW 9 PET O12 OH1 -0.610000 15.9990 0 34710 FW 9 PET CG CAP -0.030000 12.0110 0 34711 FW 9 PET H12 H 0.440000 1.0080 0 34712 FW 9 PET CD1 CAP -0.115000 12.0110 0 34713 FW 9 PET HD1 HP 0.115000 1.0080 0 34714 FW 9 PET CE1 CAP -0.115000 12.0110 0 34715 FW 9 PET HE1 HP 0.115000 1.0080 0 34716 FW 9 PET CD2 CAP -0.115000 12.0110 0 34717 FW 9 PET HD2 HP 0.115000 1.0080 0 34718 FW 9 PET CE2 CAP -0.115000 12.0110 0 34719 FW 9 PET HE2 HP 0.115000 1.0080 0 34720 FW 9 PET CZ CAP 0.100000 12.0110 0 34721 FW 9 PET C2 CL 0.630000 12.0110 0 34722 FW 9 PET O21 OBL -0.520000 15.9990 0 34723 FW 9 PET O22 OSL -0.340000 15.9990 0 34724 FW 9 PET C4 CTL2 -0.050000 12.0110 0 34725 FW 9 PET H41 HAL2 0.090000 1.0080 0 34726 FW 9 PET H42 HAL2 0.090000 1.0080 0 34727 FX 1 PET C2 CD 0.750000 12.0110 0 34728 FX 1 PET O21 OB -0.550000 15.9990 0 34729 FX 1 PET O22 OH1 -0.610000 15.9990 0 34730 FX 1 PET CZ CAP -0.030000 12.0110 0 34731 FX 1 PET H22 H 0.440000 1.0080 0 34732 FX 1 PET CD1 CAP -0.115000 12.0110 0 34733 FX 1 PET HD1 HP 0.115000 1.0080 0 34734 FX 1 PET CE1 CAP -0.115000 12.0110 0 34735 FX 1 PET HE1 HP 0.115000 1.0080 0 34736 FX 1 PET CD2 CAP -0.115000 12.0110 0 34737 FX 1 PET HD2 HP 0.115000 1.0080 0 34738 FX 1 PET CE2 CAP -0.115000 12.0110 0 34739 FX 1 PET HE2 HP 0.115000 1.0080 0 34740 FX 1 PET CG CAP 0.100000 12.0110 0 34741 FX 1 PET C1 CL 0.630000 12.0110 0 34742 FX 1 PET O11 OBL -0.520000 15.9990 0 34743 FX 1 PET O12 OSL -0.340000 15.9990 0 34744 FX 1 PET C3 CTL2 -0.050000 12.0110 0 34745 FX 1 PET H31 HAL2 0.090000 1.0080 0 34746 FX 1 PET H32 HAL2 0.090000 1.0080 0 34747 FX 2 PET CD1 CAP -0.115000 12.0110 0 34748 FX 2 PET HD1 HP 0.115000 1.0080 0 34749 FX 2 PET CE1 CAP -0.115000 12.0110 0 34750 FX 2 PET HE1 HP 0.115000 1.0080 0 34751 FX 2 PET CD2 CAP -0.115000 12.0110 0 34752 FX 2 PET HD2 HP 0.115000 1.0080 0 34753 FX 2 PET CE2 CAP -0.115000 12.0110 0 34754 FX 2 PET HE2 HP 0.115000 1.0080 0 34755 FX 2 PET CG CAP 0.100000 12.0110 0 34756 FX 2 PET C1 CL 0.630000 12.0110 0 34757 FX 2 PET O11 OBL -0.520000 15.9990 0 34758 FX 2 PET O12 OSL -0.340000 15.9990 0 34759 FX 2 PET C3 CTL2 -0.050000 12.0110 0 34760 FX 2 PET H31 HAL2 0.090000 1.0080 0 34761 FX 2 PET H32 HAL2 0.090000 1.0080 0 34762 FX 2 PET CZ CAP 0.100000 12.0110 0 34763 FX 2 PET C2 CL 0.630000 12.0110 0 34764 FX 2 PET O21 OBL -0.520000 15.9990 0 34765 FX 2 PET O22 OSL -0.340000 15.9990 0 34766 FX 2 PET C4 CTL2 -0.050000 12.0110 0 34767 FX 2 PET H41 HAL2 0.090000 1.0080 0 34768 FX 2 PET H42 HAL2 0.090000 1.0080 0 34769 FX 3 PET CD1 CAP -0.115000 12.0110 0 34770 FX 3 PET HD1 HP 0.115000 1.0080 0 34771 FX 3 PET CE1 CAP -0.115000 12.0110 0 34772 FX 3 PET HE1 HP 0.115000 1.0080 0 34773 FX 3 PET CD2 CAP -0.115000 12.0110 0 34774 FX 3 PET HD2 HP 0.115000 1.0080 0 34775 FX 3 PET CE2 CAP -0.115000 12.0110 0 34776 FX 3 PET HE2 HP 0.115000 1.0080 0 34777 FX 3 PET CG CAP 0.100000 12.0110 0 34778 FX 3 PET C1 CL 0.630000 12.0110 0 34779 FX 3 PET O11 OBL -0.520000 15.9990 0 34780 FX 3 PET O12 OSL -0.340000 15.9990 0 34781 FX 3 PET C3 CTL2 -0.050000 12.0110 0 34782 FX 3 PET H31 HAL2 0.090000 1.0080 0 34783 FX 3 PET H32 HAL2 0.090000 1.0080 0 34784 FX 3 PET CZ CAP 0.100000 12.0110 0 34785 FX 3 PET C2 CL 0.630000 12.0110 0 34786 FX 3 PET O21 OBL -0.520000 15.9990 0 34787 FX 3 PET O22 OSL -0.340000 15.9990 0 34788 FX 3 PET C4 CTL2 -0.050000 12.0110 0 34789 FX 3 PET H41 HAL2 0.090000 1.0080 0 34790 FX 3 PET H42 HAL2 0.090000 1.0080 0 34791 FX 4 PET CD1 CAP -0.115000 12.0110 0 34792 FX 4 PET HD1 HP 0.115000 1.0080 0 34793 FX 4 PET CE1 CAP -0.115000 12.0110 0 34794 FX 4 PET HE1 HP 0.115000 1.0080 0 34795 FX 4 PET CD2 CAP -0.115000 12.0110 0 34796 FX 4 PET HD2 HP 0.115000 1.0080 0 34797 FX 4 PET CE2 CAP -0.115000 12.0110 0 34798 FX 4 PET HE2 HP 0.115000 1.0080 0 34799 FX 4 PET CG CAP 0.100000 12.0110 0 34800 FX 4 PET C1 CL 0.630000 12.0110 0 34801 FX 4 PET O11 OBL -0.520000 15.9990 0 34802 FX 4 PET O12 OSL -0.340000 15.9990 0 34803 FX 4 PET C3 CTL2 -0.050000 12.0110 0 34804 FX 4 PET H31 HAL2 0.090000 1.0080 0 34805 FX 4 PET H32 HAL2 0.090000 1.0080 0 34806 FX 4 PET CZ CAP 0.100000 12.0110 0 34807 FX 4 PET C2 CL 0.630000 12.0110 0 34808 FX 4 PET O21 OBL -0.520000 15.9990 0 34809 FX 4 PET O22 OSL -0.340000 15.9990 0 34810 FX 4 PET C4 CTL2 -0.050000 12.0110 0 34811 FX 4 PET H41 HAL2 0.090000 1.0080 0 34812 FX 4 PET H42 HAL2 0.090000 1.0080 0 34813 FX 5 PET CD1 CAP -0.115000 12.0110 0 34814 FX 5 PET HD1 HP 0.115000 1.0080 0 34815 FX 5 PET CE1 CAP -0.115000 12.0110 0 34816 FX 5 PET HE1 HP 0.115000 1.0080 0 34817 FX 5 PET CD2 CAP -0.115000 12.0110 0 34818 FX 5 PET HD2 HP 0.115000 1.0080 0 34819 FX 5 PET CE2 CAP -0.115000 12.0110 0 34820 FX 5 PET HE2 HP 0.115000 1.0080 0 34821 FX 5 PET CG CAP 0.100000 12.0110 0 34822 FX 5 PET C1 CL 0.630000 12.0110 0 34823 FX 5 PET O11 OBL -0.520000 15.9990 0 34824 FX 5 PET O12 OSL -0.340000 15.9990 0 34825 FX 5 PET C3 CTL2 -0.050000 12.0110 0 34826 FX 5 PET H31 HAL2 0.090000 1.0080 0 34827 FX 5 PET H32 HAL2 0.090000 1.0080 0 34828 FX 5 PET CZ CAP 0.100000 12.0110 0 34829 FX 5 PET C2 CL 0.630000 12.0110 0 34830 FX 5 PET O21 OBL -0.520000 15.9990 0 34831 FX 5 PET O22 OSL -0.340000 15.9990 0 34832 FX 5 PET C4 CTL2 -0.050000 12.0110 0 34833 FX 5 PET H41 HAL2 0.090000 1.0080 0 34834 FX 5 PET H42 HAL2 0.090000 1.0080 0 34835 FX 6 PET CD1 CAP -0.115000 12.0110 0 34836 FX 6 PET HD1 HP 0.115000 1.0080 0 34837 FX 6 PET CE1 CAP -0.115000 12.0110 0 34838 FX 6 PET HE1 HP 0.115000 1.0080 0 34839 FX 6 PET CD2 CAP -0.115000 12.0110 0 34840 FX 6 PET HD2 HP 0.115000 1.0080 0 34841 FX 6 PET CE2 CAP -0.115000 12.0110 0 34842 FX 6 PET HE2 HP 0.115000 1.0080 0 34843 FX 6 PET CG CAP 0.100000 12.0110 0 34844 FX 6 PET C1 CL 0.630000 12.0110 0 34845 FX 6 PET O11 OBL -0.520000 15.9990 0 34846 FX 6 PET O12 OSL -0.340000 15.9990 0 34847 FX 6 PET C3 CTL2 -0.050000 12.0110 0 34848 FX 6 PET H31 HAL2 0.090000 1.0080 0 34849 FX 6 PET H32 HAL2 0.090000 1.0080 0 34850 FX 6 PET CZ CAP 0.100000 12.0110 0 34851 FX 6 PET C2 CL 0.630000 12.0110 0 34852 FX 6 PET O21 OBL -0.520000 15.9990 0 34853 FX 6 PET O22 OSL -0.340000 15.9990 0 34854 FX 6 PET C4 CTL2 -0.050000 12.0110 0 34855 FX 6 PET H41 HAL2 0.090000 1.0080 0 34856 FX 6 PET H42 HAL2 0.090000 1.0080 0 34857 FX 7 PET CD1 CAP -0.115000 12.0110 0 34858 FX 7 PET HD1 HP 0.115000 1.0080 0 34859 FX 7 PET CE1 CAP -0.115000 12.0110 0 34860 FX 7 PET HE1 HP 0.115000 1.0080 0 34861 FX 7 PET CD2 CAP -0.115000 12.0110 0 34862 FX 7 PET HD2 HP 0.115000 1.0080 0 34863 FX 7 PET CE2 CAP -0.115000 12.0110 0 34864 FX 7 PET HE2 HP 0.115000 1.0080 0 34865 FX 7 PET CG CAP 0.100000 12.0110 0 34866 FX 7 PET C1 CL 0.630000 12.0110 0 34867 FX 7 PET O11 OBL -0.520000 15.9990 0 34868 FX 7 PET O12 OSL -0.340000 15.9990 0 34869 FX 7 PET C3 CTL2 -0.050000 12.0110 0 34870 FX 7 PET H31 HAL2 0.090000 1.0080 0 34871 FX 7 PET H32 HAL2 0.090000 1.0080 0 34872 FX 7 PET CZ CAP 0.100000 12.0110 0 34873 FX 7 PET C2 CL 0.630000 12.0110 0 34874 FX 7 PET O21 OBL -0.520000 15.9990 0 34875 FX 7 PET O22 OSL -0.340000 15.9990 0 34876 FX 7 PET C4 CTL2 -0.050000 12.0110 0 34877 FX 7 PET H41 HAL2 0.090000 1.0080 0 34878 FX 7 PET H42 HAL2 0.090000 1.0080 0 34879 FX 8 PET CD1 CAP -0.115000 12.0110 0 34880 FX 8 PET HD1 HP 0.115000 1.0080 0 34881 FX 8 PET CE1 CAP -0.115000 12.0110 0 34882 FX 8 PET HE1 HP 0.115000 1.0080 0 34883 FX 8 PET CD2 CAP -0.115000 12.0110 0 34884 FX 8 PET HD2 HP 0.115000 1.0080 0 34885 FX 8 PET CE2 CAP -0.115000 12.0110 0 34886 FX 8 PET HE2 HP 0.115000 1.0080 0 34887 FX 8 PET CG CAP 0.100000 12.0110 0 34888 FX 8 PET C1 CL 0.630000 12.0110 0 34889 FX 8 PET O11 OBL -0.520000 15.9990 0 34890 FX 8 PET O12 OSL -0.340000 15.9990 0 34891 FX 8 PET C3 CTL2 -0.050000 12.0110 0 34892 FX 8 PET H31 HAL2 0.090000 1.0080 0 34893 FX 8 PET H32 HAL2 0.090000 1.0080 0 34894 FX 8 PET CZ CAP 0.100000 12.0110 0 34895 FX 8 PET C2 CL 0.630000 12.0110 0 34896 FX 8 PET O21 OBL -0.520000 15.9990 0 34897 FX 8 PET O22 OSL -0.340000 15.9990 0 34898 FX 8 PET C4 CTL2 -0.050000 12.0110 0 34899 FX 8 PET H41 HAL2 0.090000 1.0080 0 34900 FX 8 PET H42 HAL2 0.090000 1.0080 0 34901 FX 9 PET C1 CD 0.750000 12.0110 0 34902 FX 9 PET O11 OB -0.550000 15.9990 0 34903 FX 9 PET O12 OH1 -0.610000 15.9990 0 34904 FX 9 PET CG CAP -0.030000 12.0110 0 34905 FX 9 PET H12 H 0.440000 1.0080 0 34906 FX 9 PET CD1 CAP -0.115000 12.0110 0 34907 FX 9 PET HD1 HP 0.115000 1.0080 0 34908 FX 9 PET CE1 CAP -0.115000 12.0110 0 34909 FX 9 PET HE1 HP 0.115000 1.0080 0 34910 FX 9 PET CD2 CAP -0.115000 12.0110 0 34911 FX 9 PET HD2 HP 0.115000 1.0080 0 34912 FX 9 PET CE2 CAP -0.115000 12.0110 0 34913 FX 9 PET HE2 HP 0.115000 1.0080 0 34914 FX 9 PET CZ CAP 0.100000 12.0110 0 34915 FX 9 PET C2 CL 0.630000 12.0110 0 34916 FX 9 PET O21 OBL -0.520000 15.9990 0 34917 FX 9 PET O22 OSL -0.340000 15.9990 0 34918 FX 9 PET C4 CTL2 -0.050000 12.0110 0 34919 FX 9 PET H41 HAL2 0.090000 1.0080 0 34920 FX 9 PET H42 HAL2 0.090000 1.0080 0 34921 FY 1 PET C2 CD 0.750000 12.0110 0 34922 FY 1 PET O21 OB -0.550000 15.9990 0 34923 FY 1 PET O22 OH1 -0.610000 15.9990 0 34924 FY 1 PET CZ CAP -0.030000 12.0110 0 34925 FY 1 PET H22 H 0.440000 1.0080 0 34926 FY 1 PET CD1 CAP -0.115000 12.0110 0 34927 FY 1 PET HD1 HP 0.115000 1.0080 0 34928 FY 1 PET CE1 CAP -0.115000 12.0110 0 34929 FY 1 PET HE1 HP 0.115000 1.0080 0 34930 FY 1 PET CD2 CAP -0.115000 12.0110 0 34931 FY 1 PET HD2 HP 0.115000 1.0080 0 34932 FY 1 PET CE2 CAP -0.115000 12.0110 0 34933 FY 1 PET HE2 HP 0.115000 1.0080 0 34934 FY 1 PET CG CAP 0.100000 12.0110 0 34935 FY 1 PET C1 CL 0.630000 12.0110 0 34936 FY 1 PET O11 OBL -0.520000 15.9990 0 34937 FY 1 PET O12 OSL -0.340000 15.9990 0 34938 FY 1 PET C3 CTL2 -0.050000 12.0110 0 34939 FY 1 PET H31 HAL2 0.090000 1.0080 0 34940 FY 1 PET H32 HAL2 0.090000 1.0080 0 34941 FY 2 PET CD1 CAP -0.115000 12.0110 0 34942 FY 2 PET HD1 HP 0.115000 1.0080 0 34943 FY 2 PET CE1 CAP -0.115000 12.0110 0 34944 FY 2 PET HE1 HP 0.115000 1.0080 0 34945 FY 2 PET CD2 CAP -0.115000 12.0110 0 34946 FY 2 PET HD2 HP 0.115000 1.0080 0 34947 FY 2 PET CE2 CAP -0.115000 12.0110 0 34948 FY 2 PET HE2 HP 0.115000 1.0080 0 34949 FY 2 PET CG CAP 0.100000 12.0110 0 34950 FY 2 PET C1 CL 0.630000 12.0110 0 34951 FY 2 PET O11 OBL -0.520000 15.9990 0 34952 FY 2 PET O12 OSL -0.340000 15.9990 0 34953 FY 2 PET C3 CTL2 -0.050000 12.0110 0 34954 FY 2 PET H31 HAL2 0.090000 1.0080 0 34955 FY 2 PET H32 HAL2 0.090000 1.0080 0 34956 FY 2 PET CZ CAP 0.100000 12.0110 0 34957 FY 2 PET C2 CL 0.630000 12.0110 0 34958 FY 2 PET O21 OBL -0.520000 15.9990 0 34959 FY 2 PET O22 OSL -0.340000 15.9990 0 34960 FY 2 PET C4 CTL2 -0.050000 12.0110 0 34961 FY 2 PET H41 HAL2 0.090000 1.0080 0 34962 FY 2 PET H42 HAL2 0.090000 1.0080 0 34963 FY 3 PET CD1 CAP -0.115000 12.0110 0 34964 FY 3 PET HD1 HP 0.115000 1.0080 0 34965 FY 3 PET CE1 CAP -0.115000 12.0110 0 34966 FY 3 PET HE1 HP 0.115000 1.0080 0 34967 FY 3 PET CD2 CAP -0.115000 12.0110 0 34968 FY 3 PET HD2 HP 0.115000 1.0080 0 34969 FY 3 PET CE2 CAP -0.115000 12.0110 0 34970 FY 3 PET HE2 HP 0.115000 1.0080 0 34971 FY 3 PET CG CAP 0.100000 12.0110 0 34972 FY 3 PET C1 CL 0.630000 12.0110 0 34973 FY 3 PET O11 OBL -0.520000 15.9990 0 34974 FY 3 PET O12 OSL -0.340000 15.9990 0 34975 FY 3 PET C3 CTL2 -0.050000 12.0110 0 34976 FY 3 PET H31 HAL2 0.090000 1.0080 0 34977 FY 3 PET H32 HAL2 0.090000 1.0080 0 34978 FY 3 PET CZ CAP 0.100000 12.0110 0 34979 FY 3 PET C2 CL 0.630000 12.0110 0 34980 FY 3 PET O21 OBL -0.520000 15.9990 0 34981 FY 3 PET O22 OSL -0.340000 15.9990 0 34982 FY 3 PET C4 CTL2 -0.050000 12.0110 0 34983 FY 3 PET H41 HAL2 0.090000 1.0080 0 34984 FY 3 PET H42 HAL2 0.090000 1.0080 0 34985 FY 4 PET CD1 CAP -0.115000 12.0110 0 34986 FY 4 PET HD1 HP 0.115000 1.0080 0 34987 FY 4 PET CE1 CAP -0.115000 12.0110 0 34988 FY 4 PET HE1 HP 0.115000 1.0080 0 34989 FY 4 PET CD2 CAP -0.115000 12.0110 0 34990 FY 4 PET HD2 HP 0.115000 1.0080 0 34991 FY 4 PET CE2 CAP -0.115000 12.0110 0 34992 FY 4 PET HE2 HP 0.115000 1.0080 0 34993 FY 4 PET CG CAP 0.100000 12.0110 0 34994 FY 4 PET C1 CL 0.630000 12.0110 0 34995 FY 4 PET O11 OBL -0.520000 15.9990 0 34996 FY 4 PET O12 OSL -0.340000 15.9990 0 34997 FY 4 PET C3 CTL2 -0.050000 12.0110 0 34998 FY 4 PET H31 HAL2 0.090000 1.0080 0 34999 FY 4 PET H32 HAL2 0.090000 1.0080 0 35000 FY 4 PET CZ CAP 0.100000 12.0110 0 35001 FY 4 PET C2 CL 0.630000 12.0110 0 35002 FY 4 PET O21 OBL -0.520000 15.9990 0 35003 FY 4 PET O22 OSL -0.340000 15.9990 0 35004 FY 4 PET C4 CTL2 -0.050000 12.0110 0 35005 FY 4 PET H41 HAL2 0.090000 1.0080 0 35006 FY 4 PET H42 HAL2 0.090000 1.0080 0 35007 FY 5 PET CD1 CAP -0.115000 12.0110 0 35008 FY 5 PET HD1 HP 0.115000 1.0080 0 35009 FY 5 PET CE1 CAP -0.115000 12.0110 0 35010 FY 5 PET HE1 HP 0.115000 1.0080 0 35011 FY 5 PET CD2 CAP -0.115000 12.0110 0 35012 FY 5 PET HD2 HP 0.115000 1.0080 0 35013 FY 5 PET CE2 CAP -0.115000 12.0110 0 35014 FY 5 PET HE2 HP 0.115000 1.0080 0 35015 FY 5 PET CG CAP 0.100000 12.0110 0 35016 FY 5 PET C1 CL 0.630000 12.0110 0 35017 FY 5 PET O11 OBL -0.520000 15.9990 0 35018 FY 5 PET O12 OSL -0.340000 15.9990 0 35019 FY 5 PET C3 CTL2 -0.050000 12.0110 0 35020 FY 5 PET H31 HAL2 0.090000 1.0080 0 35021 FY 5 PET H32 HAL2 0.090000 1.0080 0 35022 FY 5 PET CZ CAP 0.100000 12.0110 0 35023 FY 5 PET C2 CL 0.630000 12.0110 0 35024 FY 5 PET O21 OBL -0.520000 15.9990 0 35025 FY 5 PET O22 OSL -0.340000 15.9990 0 35026 FY 5 PET C4 CTL2 -0.050000 12.0110 0 35027 FY 5 PET H41 HAL2 0.090000 1.0080 0 35028 FY 5 PET H42 HAL2 0.090000 1.0080 0 35029 FY 6 PET CD1 CAP -0.115000 12.0110 0 35030 FY 6 PET HD1 HP 0.115000 1.0080 0 35031 FY 6 PET CE1 CAP -0.115000 12.0110 0 35032 FY 6 PET HE1 HP 0.115000 1.0080 0 35033 FY 6 PET CD2 CAP -0.115000 12.0110 0 35034 FY 6 PET HD2 HP 0.115000 1.0080 0 35035 FY 6 PET CE2 CAP -0.115000 12.0110 0 35036 FY 6 PET HE2 HP 0.115000 1.0080 0 35037 FY 6 PET CG CAP 0.100000 12.0110 0 35038 FY 6 PET C1 CL 0.630000 12.0110 0 35039 FY 6 PET O11 OBL -0.520000 15.9990 0 35040 FY 6 PET O12 OSL -0.340000 15.9990 0 35041 FY 6 PET C3 CTL2 -0.050000 12.0110 0 35042 FY 6 PET H31 HAL2 0.090000 1.0080 0 35043 FY 6 PET H32 HAL2 0.090000 1.0080 0 35044 FY 6 PET CZ CAP 0.100000 12.0110 0 35045 FY 6 PET C2 CL 0.630000 12.0110 0 35046 FY 6 PET O21 OBL -0.520000 15.9990 0 35047 FY 6 PET O22 OSL -0.340000 15.9990 0 35048 FY 6 PET C4 CTL2 -0.050000 12.0110 0 35049 FY 6 PET H41 HAL2 0.090000 1.0080 0 35050 FY 6 PET H42 HAL2 0.090000 1.0080 0 35051 FY 7 PET CD1 CAP -0.115000 12.0110 0 35052 FY 7 PET HD1 HP 0.115000 1.0080 0 35053 FY 7 PET CE1 CAP -0.115000 12.0110 0 35054 FY 7 PET HE1 HP 0.115000 1.0080 0 35055 FY 7 PET CD2 CAP -0.115000 12.0110 0 35056 FY 7 PET HD2 HP 0.115000 1.0080 0 35057 FY 7 PET CE2 CAP -0.115000 12.0110 0 35058 FY 7 PET HE2 HP 0.115000 1.0080 0 35059 FY 7 PET CG CAP 0.100000 12.0110 0 35060 FY 7 PET C1 CL 0.630000 12.0110 0 35061 FY 7 PET O11 OBL -0.520000 15.9990 0 35062 FY 7 PET O12 OSL -0.340000 15.9990 0 35063 FY 7 PET C3 CTL2 -0.050000 12.0110 0 35064 FY 7 PET H31 HAL2 0.090000 1.0080 0 35065 FY 7 PET H32 HAL2 0.090000 1.0080 0 35066 FY 7 PET CZ CAP 0.100000 12.0110 0 35067 FY 7 PET C2 CL 0.630000 12.0110 0 35068 FY 7 PET O21 OBL -0.520000 15.9990 0 35069 FY 7 PET O22 OSL -0.340000 15.9990 0 35070 FY 7 PET C4 CTL2 -0.050000 12.0110 0 35071 FY 7 PET H41 HAL2 0.090000 1.0080 0 35072 FY 7 PET H42 HAL2 0.090000 1.0080 0 35073 FY 8 PET CD1 CAP -0.115000 12.0110 0 35074 FY 8 PET HD1 HP 0.115000 1.0080 0 35075 FY 8 PET CE1 CAP -0.115000 12.0110 0 35076 FY 8 PET HE1 HP 0.115000 1.0080 0 35077 FY 8 PET CD2 CAP -0.115000 12.0110 0 35078 FY 8 PET HD2 HP 0.115000 1.0080 0 35079 FY 8 PET CE2 CAP -0.115000 12.0110 0 35080 FY 8 PET HE2 HP 0.115000 1.0080 0 35081 FY 8 PET CG CAP 0.100000 12.0110 0 35082 FY 8 PET C1 CL 0.630000 12.0110 0 35083 FY 8 PET O11 OBL -0.520000 15.9990 0 35084 FY 8 PET O12 OSL -0.340000 15.9990 0 35085 FY 8 PET C3 CTL2 -0.050000 12.0110 0 35086 FY 8 PET H31 HAL2 0.090000 1.0080 0 35087 FY 8 PET H32 HAL2 0.090000 1.0080 0 35088 FY 8 PET CZ CAP 0.100000 12.0110 0 35089 FY 8 PET C2 CL 0.630000 12.0110 0 35090 FY 8 PET O21 OBL -0.520000 15.9990 0 35091 FY 8 PET O22 OSL -0.340000 15.9990 0 35092 FY 8 PET C4 CTL2 -0.050000 12.0110 0 35093 FY 8 PET H41 HAL2 0.090000 1.0080 0 35094 FY 8 PET H42 HAL2 0.090000 1.0080 0 35095 FY 9 PET C1 CD 0.750000 12.0110 0 35096 FY 9 PET O11 OB -0.550000 15.9990 0 35097 FY 9 PET O12 OH1 -0.610000 15.9990 0 35098 FY 9 PET CG CAP -0.030000 12.0110 0 35099 FY 9 PET H12 H 0.440000 1.0080 0 35100 FY 9 PET CD1 CAP -0.115000 12.0110 0 35101 FY 9 PET HD1 HP 0.115000 1.0080 0 35102 FY 9 PET CE1 CAP -0.115000 12.0110 0 35103 FY 9 PET HE1 HP 0.115000 1.0080 0 35104 FY 9 PET CD2 CAP -0.115000 12.0110 0 35105 FY 9 PET HD2 HP 0.115000 1.0080 0 35106 FY 9 PET CE2 CAP -0.115000 12.0110 0 35107 FY 9 PET HE2 HP 0.115000 1.0080 0 35108 FY 9 PET CZ CAP 0.100000 12.0110 0 35109 FY 9 PET C2 CL 0.630000 12.0110 0 35110 FY 9 PET O21 OBL -0.520000 15.9990 0 35111 FY 9 PET O22 OSL -0.340000 15.9990 0 35112 FY 9 PET C4 CTL2 -0.050000 12.0110 0 35113 FY 9 PET H41 HAL2 0.090000 1.0080 0 35114 FY 9 PET H42 HAL2 0.090000 1.0080 0 35115 FZ 1 PET C2 CD 0.750000 12.0110 0 35116 FZ 1 PET O21 OB -0.550000 15.9990 0 35117 FZ 1 PET O22 OH1 -0.610000 15.9990 0 35118 FZ 1 PET CZ CAP -0.030000 12.0110 0 35119 FZ 1 PET H22 H 0.440000 1.0080 0 35120 FZ 1 PET CD1 CAP -0.115000 12.0110 0 35121 FZ 1 PET HD1 HP 0.115000 1.0080 0 35122 FZ 1 PET CE1 CAP -0.115000 12.0110 0 35123 FZ 1 PET HE1 HP 0.115000 1.0080 0 35124 FZ 1 PET CD2 CAP -0.115000 12.0110 0 35125 FZ 1 PET HD2 HP 0.115000 1.0080 0 35126 FZ 1 PET CE2 CAP -0.115000 12.0110 0 35127 FZ 1 PET HE2 HP 0.115000 1.0080 0 35128 FZ 1 PET CG CAP 0.100000 12.0110 0 35129 FZ 1 PET C1 CL 0.630000 12.0110 0 35130 FZ 1 PET O11 OBL -0.520000 15.9990 0 35131 FZ 1 PET O12 OSL -0.340000 15.9990 0 35132 FZ 1 PET C3 CTL2 -0.050000 12.0110 0 35133 FZ 1 PET H31 HAL2 0.090000 1.0080 0 35134 FZ 1 PET H32 HAL2 0.090000 1.0080 0 35135 FZ 2 PET CD1 CAP -0.115000 12.0110 0 35136 FZ 2 PET HD1 HP 0.115000 1.0080 0 35137 FZ 2 PET CE1 CAP -0.115000 12.0110 0 35138 FZ 2 PET HE1 HP 0.115000 1.0080 0 35139 FZ 2 PET CD2 CAP -0.115000 12.0110 0 35140 FZ 2 PET HD2 HP 0.115000 1.0080 0 35141 FZ 2 PET CE2 CAP -0.115000 12.0110 0 35142 FZ 2 PET HE2 HP 0.115000 1.0080 0 35143 FZ 2 PET CG CAP 0.100000 12.0110 0 35144 FZ 2 PET C1 CL 0.630000 12.0110 0 35145 FZ 2 PET O11 OBL -0.520000 15.9990 0 35146 FZ 2 PET O12 OSL -0.340000 15.9990 0 35147 FZ 2 PET C3 CTL2 -0.050000 12.0110 0 35148 FZ 2 PET H31 HAL2 0.090000 1.0080 0 35149 FZ 2 PET H32 HAL2 0.090000 1.0080 0 35150 FZ 2 PET CZ CAP 0.100000 12.0110 0 35151 FZ 2 PET C2 CL 0.630000 12.0110 0 35152 FZ 2 PET O21 OBL -0.520000 15.9990 0 35153 FZ 2 PET O22 OSL -0.340000 15.9990 0 35154 FZ 2 PET C4 CTL2 -0.050000 12.0110 0 35155 FZ 2 PET H41 HAL2 0.090000 1.0080 0 35156 FZ 2 PET H42 HAL2 0.090000 1.0080 0 35157 FZ 3 PET CD1 CAP -0.115000 12.0110 0 35158 FZ 3 PET HD1 HP 0.115000 1.0080 0 35159 FZ 3 PET CE1 CAP -0.115000 12.0110 0 35160 FZ 3 PET HE1 HP 0.115000 1.0080 0 35161 FZ 3 PET CD2 CAP -0.115000 12.0110 0 35162 FZ 3 PET HD2 HP 0.115000 1.0080 0 35163 FZ 3 PET CE2 CAP -0.115000 12.0110 0 35164 FZ 3 PET HE2 HP 0.115000 1.0080 0 35165 FZ 3 PET CG CAP 0.100000 12.0110 0 35166 FZ 3 PET C1 CL 0.630000 12.0110 0 35167 FZ 3 PET O11 OBL -0.520000 15.9990 0 35168 FZ 3 PET O12 OSL -0.340000 15.9990 0 35169 FZ 3 PET C3 CTL2 -0.050000 12.0110 0 35170 FZ 3 PET H31 HAL2 0.090000 1.0080 0 35171 FZ 3 PET H32 HAL2 0.090000 1.0080 0 35172 FZ 3 PET CZ CAP 0.100000 12.0110 0 35173 FZ 3 PET C2 CL 0.630000 12.0110 0 35174 FZ 3 PET O21 OBL -0.520000 15.9990 0 35175 FZ 3 PET O22 OSL -0.340000 15.9990 0 35176 FZ 3 PET C4 CTL2 -0.050000 12.0110 0 35177 FZ 3 PET H41 HAL2 0.090000 1.0080 0 35178 FZ 3 PET H42 HAL2 0.090000 1.0080 0 35179 FZ 4 PET CD1 CAP -0.115000 12.0110 0 35180 FZ 4 PET HD1 HP 0.115000 1.0080 0 35181 FZ 4 PET CE1 CAP -0.115000 12.0110 0 35182 FZ 4 PET HE1 HP 0.115000 1.0080 0 35183 FZ 4 PET CD2 CAP -0.115000 12.0110 0 35184 FZ 4 PET HD2 HP 0.115000 1.0080 0 35185 FZ 4 PET CE2 CAP -0.115000 12.0110 0 35186 FZ 4 PET HE2 HP 0.115000 1.0080 0 35187 FZ 4 PET CG CAP 0.100000 12.0110 0 35188 FZ 4 PET C1 CL 0.630000 12.0110 0 35189 FZ 4 PET O11 OBL -0.520000 15.9990 0 35190 FZ 4 PET O12 OSL -0.340000 15.9990 0 35191 FZ 4 PET C3 CTL2 -0.050000 12.0110 0 35192 FZ 4 PET H31 HAL2 0.090000 1.0080 0 35193 FZ 4 PET H32 HAL2 0.090000 1.0080 0 35194 FZ 4 PET CZ CAP 0.100000 12.0110 0 35195 FZ 4 PET C2 CL 0.630000 12.0110 0 35196 FZ 4 PET O21 OBL -0.520000 15.9990 0 35197 FZ 4 PET O22 OSL -0.340000 15.9990 0 35198 FZ 4 PET C4 CTL2 -0.050000 12.0110 0 35199 FZ 4 PET H41 HAL2 0.090000 1.0080 0 35200 FZ 4 PET H42 HAL2 0.090000 1.0080 0 35201 FZ 5 PET CD1 CAP -0.115000 12.0110 0 35202 FZ 5 PET HD1 HP 0.115000 1.0080 0 35203 FZ 5 PET CE1 CAP -0.115000 12.0110 0 35204 FZ 5 PET HE1 HP 0.115000 1.0080 0 35205 FZ 5 PET CD2 CAP -0.115000 12.0110 0 35206 FZ 5 PET HD2 HP 0.115000 1.0080 0 35207 FZ 5 PET CE2 CAP -0.115000 12.0110 0 35208 FZ 5 PET HE2 HP 0.115000 1.0080 0 35209 FZ 5 PET CG CAP 0.100000 12.0110 0 35210 FZ 5 PET C1 CL 0.630000 12.0110 0 35211 FZ 5 PET O11 OBL -0.520000 15.9990 0 35212 FZ 5 PET O12 OSL -0.340000 15.9990 0 35213 FZ 5 PET C3 CTL2 -0.050000 12.0110 0 35214 FZ 5 PET H31 HAL2 0.090000 1.0080 0 35215 FZ 5 PET H32 HAL2 0.090000 1.0080 0 35216 FZ 5 PET CZ CAP 0.100000 12.0110 0 35217 FZ 5 PET C2 CL 0.630000 12.0110 0 35218 FZ 5 PET O21 OBL -0.520000 15.9990 0 35219 FZ 5 PET O22 OSL -0.340000 15.9990 0 35220 FZ 5 PET C4 CTL2 -0.050000 12.0110 0 35221 FZ 5 PET H41 HAL2 0.090000 1.0080 0 35222 FZ 5 PET H42 HAL2 0.090000 1.0080 0 35223 FZ 6 PET CD1 CAP -0.115000 12.0110 0 35224 FZ 6 PET HD1 HP 0.115000 1.0080 0 35225 FZ 6 PET CE1 CAP -0.115000 12.0110 0 35226 FZ 6 PET HE1 HP 0.115000 1.0080 0 35227 FZ 6 PET CD2 CAP -0.115000 12.0110 0 35228 FZ 6 PET HD2 HP 0.115000 1.0080 0 35229 FZ 6 PET CE2 CAP -0.115000 12.0110 0 35230 FZ 6 PET HE2 HP 0.115000 1.0080 0 35231 FZ 6 PET CG CAP 0.100000 12.0110 0 35232 FZ 6 PET C1 CL 0.630000 12.0110 0 35233 FZ 6 PET O11 OBL -0.520000 15.9990 0 35234 FZ 6 PET O12 OSL -0.340000 15.9990 0 35235 FZ 6 PET C3 CTL2 -0.050000 12.0110 0 35236 FZ 6 PET H31 HAL2 0.090000 1.0080 0 35237 FZ 6 PET H32 HAL2 0.090000 1.0080 0 35238 FZ 6 PET CZ CAP 0.100000 12.0110 0 35239 FZ 6 PET C2 CL 0.630000 12.0110 0 35240 FZ 6 PET O21 OBL -0.520000 15.9990 0 35241 FZ 6 PET O22 OSL -0.340000 15.9990 0 35242 FZ 6 PET C4 CTL2 -0.050000 12.0110 0 35243 FZ 6 PET H41 HAL2 0.090000 1.0080 0 35244 FZ 6 PET H42 HAL2 0.090000 1.0080 0 35245 FZ 7 PET CD1 CAP -0.115000 12.0110 0 35246 FZ 7 PET HD1 HP 0.115000 1.0080 0 35247 FZ 7 PET CE1 CAP -0.115000 12.0110 0 35248 FZ 7 PET HE1 HP 0.115000 1.0080 0 35249 FZ 7 PET CD2 CAP -0.115000 12.0110 0 35250 FZ 7 PET HD2 HP 0.115000 1.0080 0 35251 FZ 7 PET CE2 CAP -0.115000 12.0110 0 35252 FZ 7 PET HE2 HP 0.115000 1.0080 0 35253 FZ 7 PET CG CAP 0.100000 12.0110 0 35254 FZ 7 PET C1 CL 0.630000 12.0110 0 35255 FZ 7 PET O11 OBL -0.520000 15.9990 0 35256 FZ 7 PET O12 OSL -0.340000 15.9990 0 35257 FZ 7 PET C3 CTL2 -0.050000 12.0110 0 35258 FZ 7 PET H31 HAL2 0.090000 1.0080 0 35259 FZ 7 PET H32 HAL2 0.090000 1.0080 0 35260 FZ 7 PET CZ CAP 0.100000 12.0110 0 35261 FZ 7 PET C2 CL 0.630000 12.0110 0 35262 FZ 7 PET O21 OBL -0.520000 15.9990 0 35263 FZ 7 PET O22 OSL -0.340000 15.9990 0 35264 FZ 7 PET C4 CTL2 -0.050000 12.0110 0 35265 FZ 7 PET H41 HAL2 0.090000 1.0080 0 35266 FZ 7 PET H42 HAL2 0.090000 1.0080 0 35267 FZ 8 PET CD1 CAP -0.115000 12.0110 0 35268 FZ 8 PET HD1 HP 0.115000 1.0080 0 35269 FZ 8 PET CE1 CAP -0.115000 12.0110 0 35270 FZ 8 PET HE1 HP 0.115000 1.0080 0 35271 FZ 8 PET CD2 CAP -0.115000 12.0110 0 35272 FZ 8 PET HD2 HP 0.115000 1.0080 0 35273 FZ 8 PET CE2 CAP -0.115000 12.0110 0 35274 FZ 8 PET HE2 HP 0.115000 1.0080 0 35275 FZ 8 PET CG CAP 0.100000 12.0110 0 35276 FZ 8 PET C1 CL 0.630000 12.0110 0 35277 FZ 8 PET O11 OBL -0.520000 15.9990 0 35278 FZ 8 PET O12 OSL -0.340000 15.9990 0 35279 FZ 8 PET C3 CTL2 -0.050000 12.0110 0 35280 FZ 8 PET H31 HAL2 0.090000 1.0080 0 35281 FZ 8 PET H32 HAL2 0.090000 1.0080 0 35282 FZ 8 PET CZ CAP 0.100000 12.0110 0 35283 FZ 8 PET C2 CL 0.630000 12.0110 0 35284 FZ 8 PET O21 OBL -0.520000 15.9990 0 35285 FZ 8 PET O22 OSL -0.340000 15.9990 0 35286 FZ 8 PET C4 CTL2 -0.050000 12.0110 0 35287 FZ 8 PET H41 HAL2 0.090000 1.0080 0 35288 FZ 8 PET H42 HAL2 0.090000 1.0080 0 35289 FZ 9 PET C1 CD 0.750000 12.0110 0 35290 FZ 9 PET O11 OB -0.550000 15.9990 0 35291 FZ 9 PET O12 OH1 -0.610000 15.9990 0 35292 FZ 9 PET CG CAP -0.030000 12.0110 0 35293 FZ 9 PET H12 H 0.440000 1.0080 0 35294 FZ 9 PET CD1 CAP -0.115000 12.0110 0 35295 FZ 9 PET HD1 HP 0.115000 1.0080 0 35296 FZ 9 PET CE1 CAP -0.115000 12.0110 0 35297 FZ 9 PET HE1 HP 0.115000 1.0080 0 35298 FZ 9 PET CD2 CAP -0.115000 12.0110 0 35299 FZ 9 PET HD2 HP 0.115000 1.0080 0 35300 FZ 9 PET CE2 CAP -0.115000 12.0110 0 35301 FZ 9 PET HE2 HP 0.115000 1.0080 0 35302 FZ 9 PET CZ CAP 0.100000 12.0110 0 35303 FZ 9 PET C2 CL 0.630000 12.0110 0 35304 FZ 9 PET O21 OBL -0.520000 15.9990 0 35305 FZ 9 PET O22 OSL -0.340000 15.9990 0 35306 FZ 9 PET C4 CTL2 -0.050000 12.0110 0 35307 FZ 9 PET H41 HAL2 0.090000 1.0080 0 35308 FZ 9 PET H42 HAL2 0.090000 1.0080 0 35309 GA 1 PET C2 CD 0.750000 12.0110 0 35310 GA 1 PET O21 OB -0.550000 15.9990 0 35311 GA 1 PET O22 OH1 -0.610000 15.9990 0 35312 GA 1 PET CZ CAP -0.030000 12.0110 0 35313 GA 1 PET H22 H 0.440000 1.0080 0 35314 GA 1 PET CD1 CAP -0.115000 12.0110 0 35315 GA 1 PET HD1 HP 0.115000 1.0080 0 35316 GA 1 PET CE1 CAP -0.115000 12.0110 0 35317 GA 1 PET HE1 HP 0.115000 1.0080 0 35318 GA 1 PET CD2 CAP -0.115000 12.0110 0 35319 GA 1 PET HD2 HP 0.115000 1.0080 0 35320 GA 1 PET CE2 CAP -0.115000 12.0110 0 35321 GA 1 PET HE2 HP 0.115000 1.0080 0 35322 GA 1 PET CG CAP 0.100000 12.0110 0 35323 GA 1 PET C1 CL 0.630000 12.0110 0 35324 GA 1 PET O11 OBL -0.520000 15.9990 0 35325 GA 1 PET O12 OSL -0.340000 15.9990 0 35326 GA 1 PET C3 CTL2 -0.050000 12.0110 0 35327 GA 1 PET H31 HAL2 0.090000 1.0080 0 35328 GA 1 PET H32 HAL2 0.090000 1.0080 0 35329 GA 2 PET CD1 CAP -0.115000 12.0110 0 35330 GA 2 PET HD1 HP 0.115000 1.0080 0 35331 GA 2 PET CE1 CAP -0.115000 12.0110 0 35332 GA 2 PET HE1 HP 0.115000 1.0080 0 35333 GA 2 PET CD2 CAP -0.115000 12.0110 0 35334 GA 2 PET HD2 HP 0.115000 1.0080 0 35335 GA 2 PET CE2 CAP -0.115000 12.0110 0 35336 GA 2 PET HE2 HP 0.115000 1.0080 0 35337 GA 2 PET CG CAP 0.100000 12.0110 0 35338 GA 2 PET C1 CL 0.630000 12.0110 0 35339 GA 2 PET O11 OBL -0.520000 15.9990 0 35340 GA 2 PET O12 OSL -0.340000 15.9990 0 35341 GA 2 PET C3 CTL2 -0.050000 12.0110 0 35342 GA 2 PET H31 HAL2 0.090000 1.0080 0 35343 GA 2 PET H32 HAL2 0.090000 1.0080 0 35344 GA 2 PET CZ CAP 0.100000 12.0110 0 35345 GA 2 PET C2 CL 0.630000 12.0110 0 35346 GA 2 PET O21 OBL -0.520000 15.9990 0 35347 GA 2 PET O22 OSL -0.340000 15.9990 0 35348 GA 2 PET C4 CTL2 -0.050000 12.0110 0 35349 GA 2 PET H41 HAL2 0.090000 1.0080 0 35350 GA 2 PET H42 HAL2 0.090000 1.0080 0 35351 GA 3 PET CD1 CAP -0.115000 12.0110 0 35352 GA 3 PET HD1 HP 0.115000 1.0080 0 35353 GA 3 PET CE1 CAP -0.115000 12.0110 0 35354 GA 3 PET HE1 HP 0.115000 1.0080 0 35355 GA 3 PET CD2 CAP -0.115000 12.0110 0 35356 GA 3 PET HD2 HP 0.115000 1.0080 0 35357 GA 3 PET CE2 CAP -0.115000 12.0110 0 35358 GA 3 PET HE2 HP 0.115000 1.0080 0 35359 GA 3 PET CG CAP 0.100000 12.0110 0 35360 GA 3 PET C1 CL 0.630000 12.0110 0 35361 GA 3 PET O11 OBL -0.520000 15.9990 0 35362 GA 3 PET O12 OSL -0.340000 15.9990 0 35363 GA 3 PET C3 CTL2 -0.050000 12.0110 0 35364 GA 3 PET H31 HAL2 0.090000 1.0080 0 35365 GA 3 PET H32 HAL2 0.090000 1.0080 0 35366 GA 3 PET CZ CAP 0.100000 12.0110 0 35367 GA 3 PET C2 CL 0.630000 12.0110 0 35368 GA 3 PET O21 OBL -0.520000 15.9990 0 35369 GA 3 PET O22 OSL -0.340000 15.9990 0 35370 GA 3 PET C4 CTL2 -0.050000 12.0110 0 35371 GA 3 PET H41 HAL2 0.090000 1.0080 0 35372 GA 3 PET H42 HAL2 0.090000 1.0080 0 35373 GA 4 PET CD1 CAP -0.115000 12.0110 0 35374 GA 4 PET HD1 HP 0.115000 1.0080 0 35375 GA 4 PET CE1 CAP -0.115000 12.0110 0 35376 GA 4 PET HE1 HP 0.115000 1.0080 0 35377 GA 4 PET CD2 CAP -0.115000 12.0110 0 35378 GA 4 PET HD2 HP 0.115000 1.0080 0 35379 GA 4 PET CE2 CAP -0.115000 12.0110 0 35380 GA 4 PET HE2 HP 0.115000 1.0080 0 35381 GA 4 PET CG CAP 0.100000 12.0110 0 35382 GA 4 PET C1 CL 0.630000 12.0110 0 35383 GA 4 PET O11 OBL -0.520000 15.9990 0 35384 GA 4 PET O12 OSL -0.340000 15.9990 0 35385 GA 4 PET C3 CTL2 -0.050000 12.0110 0 35386 GA 4 PET H31 HAL2 0.090000 1.0080 0 35387 GA 4 PET H32 HAL2 0.090000 1.0080 0 35388 GA 4 PET CZ CAP 0.100000 12.0110 0 35389 GA 4 PET C2 CL 0.630000 12.0110 0 35390 GA 4 PET O21 OBL -0.520000 15.9990 0 35391 GA 4 PET O22 OSL -0.340000 15.9990 0 35392 GA 4 PET C4 CTL2 -0.050000 12.0110 0 35393 GA 4 PET H41 HAL2 0.090000 1.0080 0 35394 GA 4 PET H42 HAL2 0.090000 1.0080 0 35395 GA 5 PET CD1 CAP -0.115000 12.0110 0 35396 GA 5 PET HD1 HP 0.115000 1.0080 0 35397 GA 5 PET CE1 CAP -0.115000 12.0110 0 35398 GA 5 PET HE1 HP 0.115000 1.0080 0 35399 GA 5 PET CD2 CAP -0.115000 12.0110 0 35400 GA 5 PET HD2 HP 0.115000 1.0080 0 35401 GA 5 PET CE2 CAP -0.115000 12.0110 0 35402 GA 5 PET HE2 HP 0.115000 1.0080 0 35403 GA 5 PET CG CAP 0.100000 12.0110 0 35404 GA 5 PET C1 CL 0.630000 12.0110 0 35405 GA 5 PET O11 OBL -0.520000 15.9990 0 35406 GA 5 PET O12 OSL -0.340000 15.9990 0 35407 GA 5 PET C3 CTL2 -0.050000 12.0110 0 35408 GA 5 PET H31 HAL2 0.090000 1.0080 0 35409 GA 5 PET H32 HAL2 0.090000 1.0080 0 35410 GA 5 PET CZ CAP 0.100000 12.0110 0 35411 GA 5 PET C2 CL 0.630000 12.0110 0 35412 GA 5 PET O21 OBL -0.520000 15.9990 0 35413 GA 5 PET O22 OSL -0.340000 15.9990 0 35414 GA 5 PET C4 CTL2 -0.050000 12.0110 0 35415 GA 5 PET H41 HAL2 0.090000 1.0080 0 35416 GA 5 PET H42 HAL2 0.090000 1.0080 0 35417 GA 6 PET CD1 CAP -0.115000 12.0110 0 35418 GA 6 PET HD1 HP 0.115000 1.0080 0 35419 GA 6 PET CE1 CAP -0.115000 12.0110 0 35420 GA 6 PET HE1 HP 0.115000 1.0080 0 35421 GA 6 PET CD2 CAP -0.115000 12.0110 0 35422 GA 6 PET HD2 HP 0.115000 1.0080 0 35423 GA 6 PET CE2 CAP -0.115000 12.0110 0 35424 GA 6 PET HE2 HP 0.115000 1.0080 0 35425 GA 6 PET CG CAP 0.100000 12.0110 0 35426 GA 6 PET C1 CL 0.630000 12.0110 0 35427 GA 6 PET O11 OBL -0.520000 15.9990 0 35428 GA 6 PET O12 OSL -0.340000 15.9990 0 35429 GA 6 PET C3 CTL2 -0.050000 12.0110 0 35430 GA 6 PET H31 HAL2 0.090000 1.0080 0 35431 GA 6 PET H32 HAL2 0.090000 1.0080 0 35432 GA 6 PET CZ CAP 0.100000 12.0110 0 35433 GA 6 PET C2 CL 0.630000 12.0110 0 35434 GA 6 PET O21 OBL -0.520000 15.9990 0 35435 GA 6 PET O22 OSL -0.340000 15.9990 0 35436 GA 6 PET C4 CTL2 -0.050000 12.0110 0 35437 GA 6 PET H41 HAL2 0.090000 1.0080 0 35438 GA 6 PET H42 HAL2 0.090000 1.0080 0 35439 GA 7 PET CD1 CAP -0.115000 12.0110 0 35440 GA 7 PET HD1 HP 0.115000 1.0080 0 35441 GA 7 PET CE1 CAP -0.115000 12.0110 0 35442 GA 7 PET HE1 HP 0.115000 1.0080 0 35443 GA 7 PET CD2 CAP -0.115000 12.0110 0 35444 GA 7 PET HD2 HP 0.115000 1.0080 0 35445 GA 7 PET CE2 CAP -0.115000 12.0110 0 35446 GA 7 PET HE2 HP 0.115000 1.0080 0 35447 GA 7 PET CG CAP 0.100000 12.0110 0 35448 GA 7 PET C1 CL 0.630000 12.0110 0 35449 GA 7 PET O11 OBL -0.520000 15.9990 0 35450 GA 7 PET O12 OSL -0.340000 15.9990 0 35451 GA 7 PET C3 CTL2 -0.050000 12.0110 0 35452 GA 7 PET H31 HAL2 0.090000 1.0080 0 35453 GA 7 PET H32 HAL2 0.090000 1.0080 0 35454 GA 7 PET CZ CAP 0.100000 12.0110 0 35455 GA 7 PET C2 CL 0.630000 12.0110 0 35456 GA 7 PET O21 OBL -0.520000 15.9990 0 35457 GA 7 PET O22 OSL -0.340000 15.9990 0 35458 GA 7 PET C4 CTL2 -0.050000 12.0110 0 35459 GA 7 PET H41 HAL2 0.090000 1.0080 0 35460 GA 7 PET H42 HAL2 0.090000 1.0080 0 35461 GA 8 PET CD1 CAP -0.115000 12.0110 0 35462 GA 8 PET HD1 HP 0.115000 1.0080 0 35463 GA 8 PET CE1 CAP -0.115000 12.0110 0 35464 GA 8 PET HE1 HP 0.115000 1.0080 0 35465 GA 8 PET CD2 CAP -0.115000 12.0110 0 35466 GA 8 PET HD2 HP 0.115000 1.0080 0 35467 GA 8 PET CE2 CAP -0.115000 12.0110 0 35468 GA 8 PET HE2 HP 0.115000 1.0080 0 35469 GA 8 PET CG CAP 0.100000 12.0110 0 35470 GA 8 PET C1 CL 0.630000 12.0110 0 35471 GA 8 PET O11 OBL -0.520000 15.9990 0 35472 GA 8 PET O12 OSL -0.340000 15.9990 0 35473 GA 8 PET C3 CTL2 -0.050000 12.0110 0 35474 GA 8 PET H31 HAL2 0.090000 1.0080 0 35475 GA 8 PET H32 HAL2 0.090000 1.0080 0 35476 GA 8 PET CZ CAP 0.100000 12.0110 0 35477 GA 8 PET C2 CL 0.630000 12.0110 0 35478 GA 8 PET O21 OBL -0.520000 15.9990 0 35479 GA 8 PET O22 OSL -0.340000 15.9990 0 35480 GA 8 PET C4 CTL2 -0.050000 12.0110 0 35481 GA 8 PET H41 HAL2 0.090000 1.0080 0 35482 GA 8 PET H42 HAL2 0.090000 1.0080 0 35483 GA 9 PET C1 CD 0.750000 12.0110 0 35484 GA 9 PET O11 OB -0.550000 15.9990 0 35485 GA 9 PET O12 OH1 -0.610000 15.9990 0 35486 GA 9 PET CG CAP -0.030000 12.0110 0 35487 GA 9 PET H12 H 0.440000 1.0080 0 35488 GA 9 PET CD1 CAP -0.115000 12.0110 0 35489 GA 9 PET HD1 HP 0.115000 1.0080 0 35490 GA 9 PET CE1 CAP -0.115000 12.0110 0 35491 GA 9 PET HE1 HP 0.115000 1.0080 0 35492 GA 9 PET CD2 CAP -0.115000 12.0110 0 35493 GA 9 PET HD2 HP 0.115000 1.0080 0 35494 GA 9 PET CE2 CAP -0.115000 12.0110 0 35495 GA 9 PET HE2 HP 0.115000 1.0080 0 35496 GA 9 PET CZ CAP 0.100000 12.0110 0 35497 GA 9 PET C2 CL 0.630000 12.0110 0 35498 GA 9 PET O21 OBL -0.520000 15.9990 0 35499 GA 9 PET O22 OSL -0.340000 15.9990 0 35500 GA 9 PET C4 CTL2 -0.050000 12.0110 0 35501 GA 9 PET H41 HAL2 0.090000 1.0080 0 35502 GA 9 PET H42 HAL2 0.090000 1.0080 0 35503 GB 1 PET C2 CD 0.750000 12.0110 0 35504 GB 1 PET O21 OB -0.550000 15.9990 0 35505 GB 1 PET O22 OH1 -0.610000 15.9990 0 35506 GB 1 PET CZ CAP -0.030000 12.0110 0 35507 GB 1 PET H22 H 0.440000 1.0080 0 35508 GB 1 PET CD1 CAP -0.115000 12.0110 0 35509 GB 1 PET HD1 HP 0.115000 1.0080 0 35510 GB 1 PET CE1 CAP -0.115000 12.0110 0 35511 GB 1 PET HE1 HP 0.115000 1.0080 0 35512 GB 1 PET CD2 CAP -0.115000 12.0110 0 35513 GB 1 PET HD2 HP 0.115000 1.0080 0 35514 GB 1 PET CE2 CAP -0.115000 12.0110 0 35515 GB 1 PET HE2 HP 0.115000 1.0080 0 35516 GB 1 PET CG CAP 0.100000 12.0110 0 35517 GB 1 PET C1 CL 0.630000 12.0110 0 35518 GB 1 PET O11 OBL -0.520000 15.9990 0 35519 GB 1 PET O12 OSL -0.340000 15.9990 0 35520 GB 1 PET C3 CTL2 -0.050000 12.0110 0 35521 GB 1 PET H31 HAL2 0.090000 1.0080 0 35522 GB 1 PET H32 HAL2 0.090000 1.0080 0 35523 GB 2 PET CD1 CAP -0.115000 12.0110 0 35524 GB 2 PET HD1 HP 0.115000 1.0080 0 35525 GB 2 PET CE1 CAP -0.115000 12.0110 0 35526 GB 2 PET HE1 HP 0.115000 1.0080 0 35527 GB 2 PET CD2 CAP -0.115000 12.0110 0 35528 GB 2 PET HD2 HP 0.115000 1.0080 0 35529 GB 2 PET CE2 CAP -0.115000 12.0110 0 35530 GB 2 PET HE2 HP 0.115000 1.0080 0 35531 GB 2 PET CG CAP 0.100000 12.0110 0 35532 GB 2 PET C1 CL 0.630000 12.0110 0 35533 GB 2 PET O11 OBL -0.520000 15.9990 0 35534 GB 2 PET O12 OSL -0.340000 15.9990 0 35535 GB 2 PET C3 CTL2 -0.050000 12.0110 0 35536 GB 2 PET H31 HAL2 0.090000 1.0080 0 35537 GB 2 PET H32 HAL2 0.090000 1.0080 0 35538 GB 2 PET CZ CAP 0.100000 12.0110 0 35539 GB 2 PET C2 CL 0.630000 12.0110 0 35540 GB 2 PET O21 OBL -0.520000 15.9990 0 35541 GB 2 PET O22 OSL -0.340000 15.9990 0 35542 GB 2 PET C4 CTL2 -0.050000 12.0110 0 35543 GB 2 PET H41 HAL2 0.090000 1.0080 0 35544 GB 2 PET H42 HAL2 0.090000 1.0080 0 35545 GB 3 PET CD1 CAP -0.115000 12.0110 0 35546 GB 3 PET HD1 HP 0.115000 1.0080 0 35547 GB 3 PET CE1 CAP -0.115000 12.0110 0 35548 GB 3 PET HE1 HP 0.115000 1.0080 0 35549 GB 3 PET CD2 CAP -0.115000 12.0110 0 35550 GB 3 PET HD2 HP 0.115000 1.0080 0 35551 GB 3 PET CE2 CAP -0.115000 12.0110 0 35552 GB 3 PET HE2 HP 0.115000 1.0080 0 35553 GB 3 PET CG CAP 0.100000 12.0110 0 35554 GB 3 PET C1 CL 0.630000 12.0110 0 35555 GB 3 PET O11 OBL -0.520000 15.9990 0 35556 GB 3 PET O12 OSL -0.340000 15.9990 0 35557 GB 3 PET C3 CTL2 -0.050000 12.0110 0 35558 GB 3 PET H31 HAL2 0.090000 1.0080 0 35559 GB 3 PET H32 HAL2 0.090000 1.0080 0 35560 GB 3 PET CZ CAP 0.100000 12.0110 0 35561 GB 3 PET C2 CL 0.630000 12.0110 0 35562 GB 3 PET O21 OBL -0.520000 15.9990 0 35563 GB 3 PET O22 OSL -0.340000 15.9990 0 35564 GB 3 PET C4 CTL2 -0.050000 12.0110 0 35565 GB 3 PET H41 HAL2 0.090000 1.0080 0 35566 GB 3 PET H42 HAL2 0.090000 1.0080 0 35567 GB 4 PET CD1 CAP -0.115000 12.0110 0 35568 GB 4 PET HD1 HP 0.115000 1.0080 0 35569 GB 4 PET CE1 CAP -0.115000 12.0110 0 35570 GB 4 PET HE1 HP 0.115000 1.0080 0 35571 GB 4 PET CD2 CAP -0.115000 12.0110 0 35572 GB 4 PET HD2 HP 0.115000 1.0080 0 35573 GB 4 PET CE2 CAP -0.115000 12.0110 0 35574 GB 4 PET HE2 HP 0.115000 1.0080 0 35575 GB 4 PET CG CAP 0.100000 12.0110 0 35576 GB 4 PET C1 CL 0.630000 12.0110 0 35577 GB 4 PET O11 OBL -0.520000 15.9990 0 35578 GB 4 PET O12 OSL -0.340000 15.9990 0 35579 GB 4 PET C3 CTL2 -0.050000 12.0110 0 35580 GB 4 PET H31 HAL2 0.090000 1.0080 0 35581 GB 4 PET H32 HAL2 0.090000 1.0080 0 35582 GB 4 PET CZ CAP 0.100000 12.0110 0 35583 GB 4 PET C2 CL 0.630000 12.0110 0 35584 GB 4 PET O21 OBL -0.520000 15.9990 0 35585 GB 4 PET O22 OSL -0.340000 15.9990 0 35586 GB 4 PET C4 CTL2 -0.050000 12.0110 0 35587 GB 4 PET H41 HAL2 0.090000 1.0080 0 35588 GB 4 PET H42 HAL2 0.090000 1.0080 0 35589 GB 5 PET CD1 CAP -0.115000 12.0110 0 35590 GB 5 PET HD1 HP 0.115000 1.0080 0 35591 GB 5 PET CE1 CAP -0.115000 12.0110 0 35592 GB 5 PET HE1 HP 0.115000 1.0080 0 35593 GB 5 PET CD2 CAP -0.115000 12.0110 0 35594 GB 5 PET HD2 HP 0.115000 1.0080 0 35595 GB 5 PET CE2 CAP -0.115000 12.0110 0 35596 GB 5 PET HE2 HP 0.115000 1.0080 0 35597 GB 5 PET CG CAP 0.100000 12.0110 0 35598 GB 5 PET C1 CL 0.630000 12.0110 0 35599 GB 5 PET O11 OBL -0.520000 15.9990 0 35600 GB 5 PET O12 OSL -0.340000 15.9990 0 35601 GB 5 PET C3 CTL2 -0.050000 12.0110 0 35602 GB 5 PET H31 HAL2 0.090000 1.0080 0 35603 GB 5 PET H32 HAL2 0.090000 1.0080 0 35604 GB 5 PET CZ CAP 0.100000 12.0110 0 35605 GB 5 PET C2 CL 0.630000 12.0110 0 35606 GB 5 PET O21 OBL -0.520000 15.9990 0 35607 GB 5 PET O22 OSL -0.340000 15.9990 0 35608 GB 5 PET C4 CTL2 -0.050000 12.0110 0 35609 GB 5 PET H41 HAL2 0.090000 1.0080 0 35610 GB 5 PET H42 HAL2 0.090000 1.0080 0 35611 GB 6 PET CD1 CAP -0.115000 12.0110 0 35612 GB 6 PET HD1 HP 0.115000 1.0080 0 35613 GB 6 PET CE1 CAP -0.115000 12.0110 0 35614 GB 6 PET HE1 HP 0.115000 1.0080 0 35615 GB 6 PET CD2 CAP -0.115000 12.0110 0 35616 GB 6 PET HD2 HP 0.115000 1.0080 0 35617 GB 6 PET CE2 CAP -0.115000 12.0110 0 35618 GB 6 PET HE2 HP 0.115000 1.0080 0 35619 GB 6 PET CG CAP 0.100000 12.0110 0 35620 GB 6 PET C1 CL 0.630000 12.0110 0 35621 GB 6 PET O11 OBL -0.520000 15.9990 0 35622 GB 6 PET O12 OSL -0.340000 15.9990 0 35623 GB 6 PET C3 CTL2 -0.050000 12.0110 0 35624 GB 6 PET H31 HAL2 0.090000 1.0080 0 35625 GB 6 PET H32 HAL2 0.090000 1.0080 0 35626 GB 6 PET CZ CAP 0.100000 12.0110 0 35627 GB 6 PET C2 CL 0.630000 12.0110 0 35628 GB 6 PET O21 OBL -0.520000 15.9990 0 35629 GB 6 PET O22 OSL -0.340000 15.9990 0 35630 GB 6 PET C4 CTL2 -0.050000 12.0110 0 35631 GB 6 PET H41 HAL2 0.090000 1.0080 0 35632 GB 6 PET H42 HAL2 0.090000 1.0080 0 35633 GB 7 PET CD1 CAP -0.115000 12.0110 0 35634 GB 7 PET HD1 HP 0.115000 1.0080 0 35635 GB 7 PET CE1 CAP -0.115000 12.0110 0 35636 GB 7 PET HE1 HP 0.115000 1.0080 0 35637 GB 7 PET CD2 CAP -0.115000 12.0110 0 35638 GB 7 PET HD2 HP 0.115000 1.0080 0 35639 GB 7 PET CE2 CAP -0.115000 12.0110 0 35640 GB 7 PET HE2 HP 0.115000 1.0080 0 35641 GB 7 PET CG CAP 0.100000 12.0110 0 35642 GB 7 PET C1 CL 0.630000 12.0110 0 35643 GB 7 PET O11 OBL -0.520000 15.9990 0 35644 GB 7 PET O12 OSL -0.340000 15.9990 0 35645 GB 7 PET C3 CTL2 -0.050000 12.0110 0 35646 GB 7 PET H31 HAL2 0.090000 1.0080 0 35647 GB 7 PET H32 HAL2 0.090000 1.0080 0 35648 GB 7 PET CZ CAP 0.100000 12.0110 0 35649 GB 7 PET C2 CL 0.630000 12.0110 0 35650 GB 7 PET O21 OBL -0.520000 15.9990 0 35651 GB 7 PET O22 OSL -0.340000 15.9990 0 35652 GB 7 PET C4 CTL2 -0.050000 12.0110 0 35653 GB 7 PET H41 HAL2 0.090000 1.0080 0 35654 GB 7 PET H42 HAL2 0.090000 1.0080 0 35655 GB 8 PET CD1 CAP -0.115000 12.0110 0 35656 GB 8 PET HD1 HP 0.115000 1.0080 0 35657 GB 8 PET CE1 CAP -0.115000 12.0110 0 35658 GB 8 PET HE1 HP 0.115000 1.0080 0 35659 GB 8 PET CD2 CAP -0.115000 12.0110 0 35660 GB 8 PET HD2 HP 0.115000 1.0080 0 35661 GB 8 PET CE2 CAP -0.115000 12.0110 0 35662 GB 8 PET HE2 HP 0.115000 1.0080 0 35663 GB 8 PET CG CAP 0.100000 12.0110 0 35664 GB 8 PET C1 CL 0.630000 12.0110 0 35665 GB 8 PET O11 OBL -0.520000 15.9990 0 35666 GB 8 PET O12 OSL -0.340000 15.9990 0 35667 GB 8 PET C3 CTL2 -0.050000 12.0110 0 35668 GB 8 PET H31 HAL2 0.090000 1.0080 0 35669 GB 8 PET H32 HAL2 0.090000 1.0080 0 35670 GB 8 PET CZ CAP 0.100000 12.0110 0 35671 GB 8 PET C2 CL 0.630000 12.0110 0 35672 GB 8 PET O21 OBL -0.520000 15.9990 0 35673 GB 8 PET O22 OSL -0.340000 15.9990 0 35674 GB 8 PET C4 CTL2 -0.050000 12.0110 0 35675 GB 8 PET H41 HAL2 0.090000 1.0080 0 35676 GB 8 PET H42 HAL2 0.090000 1.0080 0 35677 GB 9 PET C1 CD 0.750000 12.0110 0 35678 GB 9 PET O11 OB -0.550000 15.9990 0 35679 GB 9 PET O12 OH1 -0.610000 15.9990 0 35680 GB 9 PET CG CAP -0.030000 12.0110 0 35681 GB 9 PET H12 H 0.440000 1.0080 0 35682 GB 9 PET CD1 CAP -0.115000 12.0110 0 35683 GB 9 PET HD1 HP 0.115000 1.0080 0 35684 GB 9 PET CE1 CAP -0.115000 12.0110 0 35685 GB 9 PET HE1 HP 0.115000 1.0080 0 35686 GB 9 PET CD2 CAP -0.115000 12.0110 0 35687 GB 9 PET HD2 HP 0.115000 1.0080 0 35688 GB 9 PET CE2 CAP -0.115000 12.0110 0 35689 GB 9 PET HE2 HP 0.115000 1.0080 0 35690 GB 9 PET CZ CAP 0.100000 12.0110 0 35691 GB 9 PET C2 CL 0.630000 12.0110 0 35692 GB 9 PET O21 OBL -0.520000 15.9990 0 35693 GB 9 PET O22 OSL -0.340000 15.9990 0 35694 GB 9 PET C4 CTL2 -0.050000 12.0110 0 35695 GB 9 PET H41 HAL2 0.090000 1.0080 0 35696 GB 9 PET H42 HAL2 0.090000 1.0080 0 35697 GC 1 PET C2 CD 0.750000 12.0110 0 35698 GC 1 PET O21 OB -0.550000 15.9990 0 35699 GC 1 PET O22 OH1 -0.610000 15.9990 0 35700 GC 1 PET CZ CAP -0.030000 12.0110 0 35701 GC 1 PET H22 H 0.440000 1.0080 0 35702 GC 1 PET CD1 CAP -0.115000 12.0110 0 35703 GC 1 PET HD1 HP 0.115000 1.0080 0 35704 GC 1 PET CE1 CAP -0.115000 12.0110 0 35705 GC 1 PET HE1 HP 0.115000 1.0080 0 35706 GC 1 PET CD2 CAP -0.115000 12.0110 0 35707 GC 1 PET HD2 HP 0.115000 1.0080 0 35708 GC 1 PET CE2 CAP -0.115000 12.0110 0 35709 GC 1 PET HE2 HP 0.115000 1.0080 0 35710 GC 1 PET CG CAP 0.100000 12.0110 0 35711 GC 1 PET C1 CL 0.630000 12.0110 0 35712 GC 1 PET O11 OBL -0.520000 15.9990 0 35713 GC 1 PET O12 OSL -0.340000 15.9990 0 35714 GC 1 PET C3 CTL2 -0.050000 12.0110 0 35715 GC 1 PET H31 HAL2 0.090000 1.0080 0 35716 GC 1 PET H32 HAL2 0.090000 1.0080 0 35717 GC 2 PET CD1 CAP -0.115000 12.0110 0 35718 GC 2 PET HD1 HP 0.115000 1.0080 0 35719 GC 2 PET CE1 CAP -0.115000 12.0110 0 35720 GC 2 PET HE1 HP 0.115000 1.0080 0 35721 GC 2 PET CD2 CAP -0.115000 12.0110 0 35722 GC 2 PET HD2 HP 0.115000 1.0080 0 35723 GC 2 PET CE2 CAP -0.115000 12.0110 0 35724 GC 2 PET HE2 HP 0.115000 1.0080 0 35725 GC 2 PET CG CAP 0.100000 12.0110 0 35726 GC 2 PET C1 CL 0.630000 12.0110 0 35727 GC 2 PET O11 OBL -0.520000 15.9990 0 35728 GC 2 PET O12 OSL -0.340000 15.9990 0 35729 GC 2 PET C3 CTL2 -0.050000 12.0110 0 35730 GC 2 PET H31 HAL2 0.090000 1.0080 0 35731 GC 2 PET H32 HAL2 0.090000 1.0080 0 35732 GC 2 PET CZ CAP 0.100000 12.0110 0 35733 GC 2 PET C2 CL 0.630000 12.0110 0 35734 GC 2 PET O21 OBL -0.520000 15.9990 0 35735 GC 2 PET O22 OSL -0.340000 15.9990 0 35736 GC 2 PET C4 CTL2 -0.050000 12.0110 0 35737 GC 2 PET H41 HAL2 0.090000 1.0080 0 35738 GC 2 PET H42 HAL2 0.090000 1.0080 0 35739 GC 3 PET CD1 CAP -0.115000 12.0110 0 35740 GC 3 PET HD1 HP 0.115000 1.0080 0 35741 GC 3 PET CE1 CAP -0.115000 12.0110 0 35742 GC 3 PET HE1 HP 0.115000 1.0080 0 35743 GC 3 PET CD2 CAP -0.115000 12.0110 0 35744 GC 3 PET HD2 HP 0.115000 1.0080 0 35745 GC 3 PET CE2 CAP -0.115000 12.0110 0 35746 GC 3 PET HE2 HP 0.115000 1.0080 0 35747 GC 3 PET CG CAP 0.100000 12.0110 0 35748 GC 3 PET C1 CL 0.630000 12.0110 0 35749 GC 3 PET O11 OBL -0.520000 15.9990 0 35750 GC 3 PET O12 OSL -0.340000 15.9990 0 35751 GC 3 PET C3 CTL2 -0.050000 12.0110 0 35752 GC 3 PET H31 HAL2 0.090000 1.0080 0 35753 GC 3 PET H32 HAL2 0.090000 1.0080 0 35754 GC 3 PET CZ CAP 0.100000 12.0110 0 35755 GC 3 PET C2 CL 0.630000 12.0110 0 35756 GC 3 PET O21 OBL -0.520000 15.9990 0 35757 GC 3 PET O22 OSL -0.340000 15.9990 0 35758 GC 3 PET C4 CTL2 -0.050000 12.0110 0 35759 GC 3 PET H41 HAL2 0.090000 1.0080 0 35760 GC 3 PET H42 HAL2 0.090000 1.0080 0 35761 GC 4 PET CD1 CAP -0.115000 12.0110 0 35762 GC 4 PET HD1 HP 0.115000 1.0080 0 35763 GC 4 PET CE1 CAP -0.115000 12.0110 0 35764 GC 4 PET HE1 HP 0.115000 1.0080 0 35765 GC 4 PET CD2 CAP -0.115000 12.0110 0 35766 GC 4 PET HD2 HP 0.115000 1.0080 0 35767 GC 4 PET CE2 CAP -0.115000 12.0110 0 35768 GC 4 PET HE2 HP 0.115000 1.0080 0 35769 GC 4 PET CG CAP 0.100000 12.0110 0 35770 GC 4 PET C1 CL 0.630000 12.0110 0 35771 GC 4 PET O11 OBL -0.520000 15.9990 0 35772 GC 4 PET O12 OSL -0.340000 15.9990 0 35773 GC 4 PET C3 CTL2 -0.050000 12.0110 0 35774 GC 4 PET H31 HAL2 0.090000 1.0080 0 35775 GC 4 PET H32 HAL2 0.090000 1.0080 0 35776 GC 4 PET CZ CAP 0.100000 12.0110 0 35777 GC 4 PET C2 CL 0.630000 12.0110 0 35778 GC 4 PET O21 OBL -0.520000 15.9990 0 35779 GC 4 PET O22 OSL -0.340000 15.9990 0 35780 GC 4 PET C4 CTL2 -0.050000 12.0110 0 35781 GC 4 PET H41 HAL2 0.090000 1.0080 0 35782 GC 4 PET H42 HAL2 0.090000 1.0080 0 35783 GC 5 PET CD1 CAP -0.115000 12.0110 0 35784 GC 5 PET HD1 HP 0.115000 1.0080 0 35785 GC 5 PET CE1 CAP -0.115000 12.0110 0 35786 GC 5 PET HE1 HP 0.115000 1.0080 0 35787 GC 5 PET CD2 CAP -0.115000 12.0110 0 35788 GC 5 PET HD2 HP 0.115000 1.0080 0 35789 GC 5 PET CE2 CAP -0.115000 12.0110 0 35790 GC 5 PET HE2 HP 0.115000 1.0080 0 35791 GC 5 PET CG CAP 0.100000 12.0110 0 35792 GC 5 PET C1 CL 0.630000 12.0110 0 35793 GC 5 PET O11 OBL -0.520000 15.9990 0 35794 GC 5 PET O12 OSL -0.340000 15.9990 0 35795 GC 5 PET C3 CTL2 -0.050000 12.0110 0 35796 GC 5 PET H31 HAL2 0.090000 1.0080 0 35797 GC 5 PET H32 HAL2 0.090000 1.0080 0 35798 GC 5 PET CZ CAP 0.100000 12.0110 0 35799 GC 5 PET C2 CL 0.630000 12.0110 0 35800 GC 5 PET O21 OBL -0.520000 15.9990 0 35801 GC 5 PET O22 OSL -0.340000 15.9990 0 35802 GC 5 PET C4 CTL2 -0.050000 12.0110 0 35803 GC 5 PET H41 HAL2 0.090000 1.0080 0 35804 GC 5 PET H42 HAL2 0.090000 1.0080 0 35805 GC 6 PET CD1 CAP -0.115000 12.0110 0 35806 GC 6 PET HD1 HP 0.115000 1.0080 0 35807 GC 6 PET CE1 CAP -0.115000 12.0110 0 35808 GC 6 PET HE1 HP 0.115000 1.0080 0 35809 GC 6 PET CD2 CAP -0.115000 12.0110 0 35810 GC 6 PET HD2 HP 0.115000 1.0080 0 35811 GC 6 PET CE2 CAP -0.115000 12.0110 0 35812 GC 6 PET HE2 HP 0.115000 1.0080 0 35813 GC 6 PET CG CAP 0.100000 12.0110 0 35814 GC 6 PET C1 CL 0.630000 12.0110 0 35815 GC 6 PET O11 OBL -0.520000 15.9990 0 35816 GC 6 PET O12 OSL -0.340000 15.9990 0 35817 GC 6 PET C3 CTL2 -0.050000 12.0110 0 35818 GC 6 PET H31 HAL2 0.090000 1.0080 0 35819 GC 6 PET H32 HAL2 0.090000 1.0080 0 35820 GC 6 PET CZ CAP 0.100000 12.0110 0 35821 GC 6 PET C2 CL 0.630000 12.0110 0 35822 GC 6 PET O21 OBL -0.520000 15.9990 0 35823 GC 6 PET O22 OSL -0.340000 15.9990 0 35824 GC 6 PET C4 CTL2 -0.050000 12.0110 0 35825 GC 6 PET H41 HAL2 0.090000 1.0080 0 35826 GC 6 PET H42 HAL2 0.090000 1.0080 0 35827 GC 7 PET CD1 CAP -0.115000 12.0110 0 35828 GC 7 PET HD1 HP 0.115000 1.0080 0 35829 GC 7 PET CE1 CAP -0.115000 12.0110 0 35830 GC 7 PET HE1 HP 0.115000 1.0080 0 35831 GC 7 PET CD2 CAP -0.115000 12.0110 0 35832 GC 7 PET HD2 HP 0.115000 1.0080 0 35833 GC 7 PET CE2 CAP -0.115000 12.0110 0 35834 GC 7 PET HE2 HP 0.115000 1.0080 0 35835 GC 7 PET CG CAP 0.100000 12.0110 0 35836 GC 7 PET C1 CL 0.630000 12.0110 0 35837 GC 7 PET O11 OBL -0.520000 15.9990 0 35838 GC 7 PET O12 OSL -0.340000 15.9990 0 35839 GC 7 PET C3 CTL2 -0.050000 12.0110 0 35840 GC 7 PET H31 HAL2 0.090000 1.0080 0 35841 GC 7 PET H32 HAL2 0.090000 1.0080 0 35842 GC 7 PET CZ CAP 0.100000 12.0110 0 35843 GC 7 PET C2 CL 0.630000 12.0110 0 35844 GC 7 PET O21 OBL -0.520000 15.9990 0 35845 GC 7 PET O22 OSL -0.340000 15.9990 0 35846 GC 7 PET C4 CTL2 -0.050000 12.0110 0 35847 GC 7 PET H41 HAL2 0.090000 1.0080 0 35848 GC 7 PET H42 HAL2 0.090000 1.0080 0 35849 GC 8 PET CD1 CAP -0.115000 12.0110 0 35850 GC 8 PET HD1 HP 0.115000 1.0080 0 35851 GC 8 PET CE1 CAP -0.115000 12.0110 0 35852 GC 8 PET HE1 HP 0.115000 1.0080 0 35853 GC 8 PET CD2 CAP -0.115000 12.0110 0 35854 GC 8 PET HD2 HP 0.115000 1.0080 0 35855 GC 8 PET CE2 CAP -0.115000 12.0110 0 35856 GC 8 PET HE2 HP 0.115000 1.0080 0 35857 GC 8 PET CG CAP 0.100000 12.0110 0 35858 GC 8 PET C1 CL 0.630000 12.0110 0 35859 GC 8 PET O11 OBL -0.520000 15.9990 0 35860 GC 8 PET O12 OSL -0.340000 15.9990 0 35861 GC 8 PET C3 CTL2 -0.050000 12.0110 0 35862 GC 8 PET H31 HAL2 0.090000 1.0080 0 35863 GC 8 PET H32 HAL2 0.090000 1.0080 0 35864 GC 8 PET CZ CAP 0.100000 12.0110 0 35865 GC 8 PET C2 CL 0.630000 12.0110 0 35866 GC 8 PET O21 OBL -0.520000 15.9990 0 35867 GC 8 PET O22 OSL -0.340000 15.9990 0 35868 GC 8 PET C4 CTL2 -0.050000 12.0110 0 35869 GC 8 PET H41 HAL2 0.090000 1.0080 0 35870 GC 8 PET H42 HAL2 0.090000 1.0080 0 35871 GC 9 PET C1 CD 0.750000 12.0110 0 35872 GC 9 PET O11 OB -0.550000 15.9990 0 35873 GC 9 PET O12 OH1 -0.610000 15.9990 0 35874 GC 9 PET CG CAP -0.030000 12.0110 0 35875 GC 9 PET H12 H 0.440000 1.0080 0 35876 GC 9 PET CD1 CAP -0.115000 12.0110 0 35877 GC 9 PET HD1 HP 0.115000 1.0080 0 35878 GC 9 PET CE1 CAP -0.115000 12.0110 0 35879 GC 9 PET HE1 HP 0.115000 1.0080 0 35880 GC 9 PET CD2 CAP -0.115000 12.0110 0 35881 GC 9 PET HD2 HP 0.115000 1.0080 0 35882 GC 9 PET CE2 CAP -0.115000 12.0110 0 35883 GC 9 PET HE2 HP 0.115000 1.0080 0 35884 GC 9 PET CZ CAP 0.100000 12.0110 0 35885 GC 9 PET C2 CL 0.630000 12.0110 0 35886 GC 9 PET O21 OBL -0.520000 15.9990 0 35887 GC 9 PET O22 OSL -0.340000 15.9990 0 35888 GC 9 PET C4 CTL2 -0.050000 12.0110 0 35889 GC 9 PET H41 HAL2 0.090000 1.0080 0 35890 GC 9 PET H42 HAL2 0.090000 1.0080 0 35891 GD 1 PET C2 CD 0.750000 12.0110 0 35892 GD 1 PET O21 OB -0.550000 15.9990 0 35893 GD 1 PET O22 OH1 -0.610000 15.9990 0 35894 GD 1 PET CZ CAP -0.030000 12.0110 0 35895 GD 1 PET H22 H 0.440000 1.0080 0 35896 GD 1 PET CD1 CAP -0.115000 12.0110 0 35897 GD 1 PET HD1 HP 0.115000 1.0080 0 35898 GD 1 PET CE1 CAP -0.115000 12.0110 0 35899 GD 1 PET HE1 HP 0.115000 1.0080 0 35900 GD 1 PET CD2 CAP -0.115000 12.0110 0 35901 GD 1 PET HD2 HP 0.115000 1.0080 0 35902 GD 1 PET CE2 CAP -0.115000 12.0110 0 35903 GD 1 PET HE2 HP 0.115000 1.0080 0 35904 GD 1 PET CG CAP 0.100000 12.0110 0 35905 GD 1 PET C1 CL 0.630000 12.0110 0 35906 GD 1 PET O11 OBL -0.520000 15.9990 0 35907 GD 1 PET O12 OSL -0.340000 15.9990 0 35908 GD 1 PET C3 CTL2 -0.050000 12.0110 0 35909 GD 1 PET H31 HAL2 0.090000 1.0080 0 35910 GD 1 PET H32 HAL2 0.090000 1.0080 0 35911 GD 2 PET CD1 CAP -0.115000 12.0110 0 35912 GD 2 PET HD1 HP 0.115000 1.0080 0 35913 GD 2 PET CE1 CAP -0.115000 12.0110 0 35914 GD 2 PET HE1 HP 0.115000 1.0080 0 35915 GD 2 PET CD2 CAP -0.115000 12.0110 0 35916 GD 2 PET HD2 HP 0.115000 1.0080 0 35917 GD 2 PET CE2 CAP -0.115000 12.0110 0 35918 GD 2 PET HE2 HP 0.115000 1.0080 0 35919 GD 2 PET CG CAP 0.100000 12.0110 0 35920 GD 2 PET C1 CL 0.630000 12.0110 0 35921 GD 2 PET O11 OBL -0.520000 15.9990 0 35922 GD 2 PET O12 OSL -0.340000 15.9990 0 35923 GD 2 PET C3 CTL2 -0.050000 12.0110 0 35924 GD 2 PET H31 HAL2 0.090000 1.0080 0 35925 GD 2 PET H32 HAL2 0.090000 1.0080 0 35926 GD 2 PET CZ CAP 0.100000 12.0110 0 35927 GD 2 PET C2 CL 0.630000 12.0110 0 35928 GD 2 PET O21 OBL -0.520000 15.9990 0 35929 GD 2 PET O22 OSL -0.340000 15.9990 0 35930 GD 2 PET C4 CTL2 -0.050000 12.0110 0 35931 GD 2 PET H41 HAL2 0.090000 1.0080 0 35932 GD 2 PET H42 HAL2 0.090000 1.0080 0 35933 GD 3 PET CD1 CAP -0.115000 12.0110 0 35934 GD 3 PET HD1 HP 0.115000 1.0080 0 35935 GD 3 PET CE1 CAP -0.115000 12.0110 0 35936 GD 3 PET HE1 HP 0.115000 1.0080 0 35937 GD 3 PET CD2 CAP -0.115000 12.0110 0 35938 GD 3 PET HD2 HP 0.115000 1.0080 0 35939 GD 3 PET CE2 CAP -0.115000 12.0110 0 35940 GD 3 PET HE2 HP 0.115000 1.0080 0 35941 GD 3 PET CG CAP 0.100000 12.0110 0 35942 GD 3 PET C1 CL 0.630000 12.0110 0 35943 GD 3 PET O11 OBL -0.520000 15.9990 0 35944 GD 3 PET O12 OSL -0.340000 15.9990 0 35945 GD 3 PET C3 CTL2 -0.050000 12.0110 0 35946 GD 3 PET H31 HAL2 0.090000 1.0080 0 35947 GD 3 PET H32 HAL2 0.090000 1.0080 0 35948 GD 3 PET CZ CAP 0.100000 12.0110 0 35949 GD 3 PET C2 CL 0.630000 12.0110 0 35950 GD 3 PET O21 OBL -0.520000 15.9990 0 35951 GD 3 PET O22 OSL -0.340000 15.9990 0 35952 GD 3 PET C4 CTL2 -0.050000 12.0110 0 35953 GD 3 PET H41 HAL2 0.090000 1.0080 0 35954 GD 3 PET H42 HAL2 0.090000 1.0080 0 35955 GD 4 PET CD1 CAP -0.115000 12.0110 0 35956 GD 4 PET HD1 HP 0.115000 1.0080 0 35957 GD 4 PET CE1 CAP -0.115000 12.0110 0 35958 GD 4 PET HE1 HP 0.115000 1.0080 0 35959 GD 4 PET CD2 CAP -0.115000 12.0110 0 35960 GD 4 PET HD2 HP 0.115000 1.0080 0 35961 GD 4 PET CE2 CAP -0.115000 12.0110 0 35962 GD 4 PET HE2 HP 0.115000 1.0080 0 35963 GD 4 PET CG CAP 0.100000 12.0110 0 35964 GD 4 PET C1 CL 0.630000 12.0110 0 35965 GD 4 PET O11 OBL -0.520000 15.9990 0 35966 GD 4 PET O12 OSL -0.340000 15.9990 0 35967 GD 4 PET C3 CTL2 -0.050000 12.0110 0 35968 GD 4 PET H31 HAL2 0.090000 1.0080 0 35969 GD 4 PET H32 HAL2 0.090000 1.0080 0 35970 GD 4 PET CZ CAP 0.100000 12.0110 0 35971 GD 4 PET C2 CL 0.630000 12.0110 0 35972 GD 4 PET O21 OBL -0.520000 15.9990 0 35973 GD 4 PET O22 OSL -0.340000 15.9990 0 35974 GD 4 PET C4 CTL2 -0.050000 12.0110 0 35975 GD 4 PET H41 HAL2 0.090000 1.0080 0 35976 GD 4 PET H42 HAL2 0.090000 1.0080 0 35977 GD 5 PET CD1 CAP -0.115000 12.0110 0 35978 GD 5 PET HD1 HP 0.115000 1.0080 0 35979 GD 5 PET CE1 CAP -0.115000 12.0110 0 35980 GD 5 PET HE1 HP 0.115000 1.0080 0 35981 GD 5 PET CD2 CAP -0.115000 12.0110 0 35982 GD 5 PET HD2 HP 0.115000 1.0080 0 35983 GD 5 PET CE2 CAP -0.115000 12.0110 0 35984 GD 5 PET HE2 HP 0.115000 1.0080 0 35985 GD 5 PET CG CAP 0.100000 12.0110 0 35986 GD 5 PET C1 CL 0.630000 12.0110 0 35987 GD 5 PET O11 OBL -0.520000 15.9990 0 35988 GD 5 PET O12 OSL -0.340000 15.9990 0 35989 GD 5 PET C3 CTL2 -0.050000 12.0110 0 35990 GD 5 PET H31 HAL2 0.090000 1.0080 0 35991 GD 5 PET H32 HAL2 0.090000 1.0080 0 35992 GD 5 PET CZ CAP 0.100000 12.0110 0 35993 GD 5 PET C2 CL 0.630000 12.0110 0 35994 GD 5 PET O21 OBL -0.520000 15.9990 0 35995 GD 5 PET O22 OSL -0.340000 15.9990 0 35996 GD 5 PET C4 CTL2 -0.050000 12.0110 0 35997 GD 5 PET H41 HAL2 0.090000 1.0080 0 35998 GD 5 PET H42 HAL2 0.090000 1.0080 0 35999 GD 6 PET CD1 CAP -0.115000 12.0110 0 36000 GD 6 PET HD1 HP 0.115000 1.0080 0 36001 GD 6 PET CE1 CAP -0.115000 12.0110 0 36002 GD 6 PET HE1 HP 0.115000 1.0080 0 36003 GD 6 PET CD2 CAP -0.115000 12.0110 0 36004 GD 6 PET HD2 HP 0.115000 1.0080 0 36005 GD 6 PET CE2 CAP -0.115000 12.0110 0 36006 GD 6 PET HE2 HP 0.115000 1.0080 0 36007 GD 6 PET CG CAP 0.100000 12.0110 0 36008 GD 6 PET C1 CL 0.630000 12.0110 0 36009 GD 6 PET O11 OBL -0.520000 15.9990 0 36010 GD 6 PET O12 OSL -0.340000 15.9990 0 36011 GD 6 PET C3 CTL2 -0.050000 12.0110 0 36012 GD 6 PET H31 HAL2 0.090000 1.0080 0 36013 GD 6 PET H32 HAL2 0.090000 1.0080 0 36014 GD 6 PET CZ CAP 0.100000 12.0110 0 36015 GD 6 PET C2 CL 0.630000 12.0110 0 36016 GD 6 PET O21 OBL -0.520000 15.9990 0 36017 GD 6 PET O22 OSL -0.340000 15.9990 0 36018 GD 6 PET C4 CTL2 -0.050000 12.0110 0 36019 GD 6 PET H41 HAL2 0.090000 1.0080 0 36020 GD 6 PET H42 HAL2 0.090000 1.0080 0 36021 GD 7 PET CD1 CAP -0.115000 12.0110 0 36022 GD 7 PET HD1 HP 0.115000 1.0080 0 36023 GD 7 PET CE1 CAP -0.115000 12.0110 0 36024 GD 7 PET HE1 HP 0.115000 1.0080 0 36025 GD 7 PET CD2 CAP -0.115000 12.0110 0 36026 GD 7 PET HD2 HP 0.115000 1.0080 0 36027 GD 7 PET CE2 CAP -0.115000 12.0110 0 36028 GD 7 PET HE2 HP 0.115000 1.0080 0 36029 GD 7 PET CG CAP 0.100000 12.0110 0 36030 GD 7 PET C1 CL 0.630000 12.0110 0 36031 GD 7 PET O11 OBL -0.520000 15.9990 0 36032 GD 7 PET O12 OSL -0.340000 15.9990 0 36033 GD 7 PET C3 CTL2 -0.050000 12.0110 0 36034 GD 7 PET H31 HAL2 0.090000 1.0080 0 36035 GD 7 PET H32 HAL2 0.090000 1.0080 0 36036 GD 7 PET CZ CAP 0.100000 12.0110 0 36037 GD 7 PET C2 CL 0.630000 12.0110 0 36038 GD 7 PET O21 OBL -0.520000 15.9990 0 36039 GD 7 PET O22 OSL -0.340000 15.9990 0 36040 GD 7 PET C4 CTL2 -0.050000 12.0110 0 36041 GD 7 PET H41 HAL2 0.090000 1.0080 0 36042 GD 7 PET H42 HAL2 0.090000 1.0080 0 36043 GD 8 PET CD1 CAP -0.115000 12.0110 0 36044 GD 8 PET HD1 HP 0.115000 1.0080 0 36045 GD 8 PET CE1 CAP -0.115000 12.0110 0 36046 GD 8 PET HE1 HP 0.115000 1.0080 0 36047 GD 8 PET CD2 CAP -0.115000 12.0110 0 36048 GD 8 PET HD2 HP 0.115000 1.0080 0 36049 GD 8 PET CE2 CAP -0.115000 12.0110 0 36050 GD 8 PET HE2 HP 0.115000 1.0080 0 36051 GD 8 PET CG CAP 0.100000 12.0110 0 36052 GD 8 PET C1 CL 0.630000 12.0110 0 36053 GD 8 PET O11 OBL -0.520000 15.9990 0 36054 GD 8 PET O12 OSL -0.340000 15.9990 0 36055 GD 8 PET C3 CTL2 -0.050000 12.0110 0 36056 GD 8 PET H31 HAL2 0.090000 1.0080 0 36057 GD 8 PET H32 HAL2 0.090000 1.0080 0 36058 GD 8 PET CZ CAP 0.100000 12.0110 0 36059 GD 8 PET C2 CL 0.630000 12.0110 0 36060 GD 8 PET O21 OBL -0.520000 15.9990 0 36061 GD 8 PET O22 OSL -0.340000 15.9990 0 36062 GD 8 PET C4 CTL2 -0.050000 12.0110 0 36063 GD 8 PET H41 HAL2 0.090000 1.0080 0 36064 GD 8 PET H42 HAL2 0.090000 1.0080 0 36065 GD 9 PET C1 CD 0.750000 12.0110 0 36066 GD 9 PET O11 OB -0.550000 15.9990 0 36067 GD 9 PET O12 OH1 -0.610000 15.9990 0 36068 GD 9 PET CG CAP -0.030000 12.0110 0 36069 GD 9 PET H12 H 0.440000 1.0080 0 36070 GD 9 PET CD1 CAP -0.115000 12.0110 0 36071 GD 9 PET HD1 HP 0.115000 1.0080 0 36072 GD 9 PET CE1 CAP -0.115000 12.0110 0 36073 GD 9 PET HE1 HP 0.115000 1.0080 0 36074 GD 9 PET CD2 CAP -0.115000 12.0110 0 36075 GD 9 PET HD2 HP 0.115000 1.0080 0 36076 GD 9 PET CE2 CAP -0.115000 12.0110 0 36077 GD 9 PET HE2 HP 0.115000 1.0080 0 36078 GD 9 PET CZ CAP 0.100000 12.0110 0 36079 GD 9 PET C2 CL 0.630000 12.0110 0 36080 GD 9 PET O21 OBL -0.520000 15.9990 0 36081 GD 9 PET O22 OSL -0.340000 15.9990 0 36082 GD 9 PET C4 CTL2 -0.050000 12.0110 0 36083 GD 9 PET H41 HAL2 0.090000 1.0080 0 36084 GD 9 PET H42 HAL2 0.090000 1.0080 0 36085 GE 1 PET C2 CD 0.750000 12.0110 0 36086 GE 1 PET O21 OB -0.550000 15.9990 0 36087 GE 1 PET O22 OH1 -0.610000 15.9990 0 36088 GE 1 PET CZ CAP -0.030000 12.0110 0 36089 GE 1 PET H22 H 0.440000 1.0080 0 36090 GE 1 PET CD1 CAP -0.115000 12.0110 0 36091 GE 1 PET HD1 HP 0.115000 1.0080 0 36092 GE 1 PET CE1 CAP -0.115000 12.0110 0 36093 GE 1 PET HE1 HP 0.115000 1.0080 0 36094 GE 1 PET CD2 CAP -0.115000 12.0110 0 36095 GE 1 PET HD2 HP 0.115000 1.0080 0 36096 GE 1 PET CE2 CAP -0.115000 12.0110 0 36097 GE 1 PET HE2 HP 0.115000 1.0080 0 36098 GE 1 PET CG CAP 0.100000 12.0110 0 36099 GE 1 PET C1 CL 0.630000 12.0110 0 36100 GE 1 PET O11 OBL -0.520000 15.9990 0 36101 GE 1 PET O12 OSL -0.340000 15.9990 0 36102 GE 1 PET C3 CTL2 -0.050000 12.0110 0 36103 GE 1 PET H31 HAL2 0.090000 1.0080 0 36104 GE 1 PET H32 HAL2 0.090000 1.0080 0 36105 GE 2 PET CD1 CAP -0.115000 12.0110 0 36106 GE 2 PET HD1 HP 0.115000 1.0080 0 36107 GE 2 PET CE1 CAP -0.115000 12.0110 0 36108 GE 2 PET HE1 HP 0.115000 1.0080 0 36109 GE 2 PET CD2 CAP -0.115000 12.0110 0 36110 GE 2 PET HD2 HP 0.115000 1.0080 0 36111 GE 2 PET CE2 CAP -0.115000 12.0110 0 36112 GE 2 PET HE2 HP 0.115000 1.0080 0 36113 GE 2 PET CG CAP 0.100000 12.0110 0 36114 GE 2 PET C1 CL 0.630000 12.0110 0 36115 GE 2 PET O11 OBL -0.520000 15.9990 0 36116 GE 2 PET O12 OSL -0.340000 15.9990 0 36117 GE 2 PET C3 CTL2 -0.050000 12.0110 0 36118 GE 2 PET H31 HAL2 0.090000 1.0080 0 36119 GE 2 PET H32 HAL2 0.090000 1.0080 0 36120 GE 2 PET CZ CAP 0.100000 12.0110 0 36121 GE 2 PET C2 CL 0.630000 12.0110 0 36122 GE 2 PET O21 OBL -0.520000 15.9990 0 36123 GE 2 PET O22 OSL -0.340000 15.9990 0 36124 GE 2 PET C4 CTL2 -0.050000 12.0110 0 36125 GE 2 PET H41 HAL2 0.090000 1.0080 0 36126 GE 2 PET H42 HAL2 0.090000 1.0080 0 36127 GE 3 PET CD1 CAP -0.115000 12.0110 0 36128 GE 3 PET HD1 HP 0.115000 1.0080 0 36129 GE 3 PET CE1 CAP -0.115000 12.0110 0 36130 GE 3 PET HE1 HP 0.115000 1.0080 0 36131 GE 3 PET CD2 CAP -0.115000 12.0110 0 36132 GE 3 PET HD2 HP 0.115000 1.0080 0 36133 GE 3 PET CE2 CAP -0.115000 12.0110 0 36134 GE 3 PET HE2 HP 0.115000 1.0080 0 36135 GE 3 PET CG CAP 0.100000 12.0110 0 36136 GE 3 PET C1 CL 0.630000 12.0110 0 36137 GE 3 PET O11 OBL -0.520000 15.9990 0 36138 GE 3 PET O12 OSL -0.340000 15.9990 0 36139 GE 3 PET C3 CTL2 -0.050000 12.0110 0 36140 GE 3 PET H31 HAL2 0.090000 1.0080 0 36141 GE 3 PET H32 HAL2 0.090000 1.0080 0 36142 GE 3 PET CZ CAP 0.100000 12.0110 0 36143 GE 3 PET C2 CL 0.630000 12.0110 0 36144 GE 3 PET O21 OBL -0.520000 15.9990 0 36145 GE 3 PET O22 OSL -0.340000 15.9990 0 36146 GE 3 PET C4 CTL2 -0.050000 12.0110 0 36147 GE 3 PET H41 HAL2 0.090000 1.0080 0 36148 GE 3 PET H42 HAL2 0.090000 1.0080 0 36149 GE 4 PET CD1 CAP -0.115000 12.0110 0 36150 GE 4 PET HD1 HP 0.115000 1.0080 0 36151 GE 4 PET CE1 CAP -0.115000 12.0110 0 36152 GE 4 PET HE1 HP 0.115000 1.0080 0 36153 GE 4 PET CD2 CAP -0.115000 12.0110 0 36154 GE 4 PET HD2 HP 0.115000 1.0080 0 36155 GE 4 PET CE2 CAP -0.115000 12.0110 0 36156 GE 4 PET HE2 HP 0.115000 1.0080 0 36157 GE 4 PET CG CAP 0.100000 12.0110 0 36158 GE 4 PET C1 CL 0.630000 12.0110 0 36159 GE 4 PET O11 OBL -0.520000 15.9990 0 36160 GE 4 PET O12 OSL -0.340000 15.9990 0 36161 GE 4 PET C3 CTL2 -0.050000 12.0110 0 36162 GE 4 PET H31 HAL2 0.090000 1.0080 0 36163 GE 4 PET H32 HAL2 0.090000 1.0080 0 36164 GE 4 PET CZ CAP 0.100000 12.0110 0 36165 GE 4 PET C2 CL 0.630000 12.0110 0 36166 GE 4 PET O21 OBL -0.520000 15.9990 0 36167 GE 4 PET O22 OSL -0.340000 15.9990 0 36168 GE 4 PET C4 CTL2 -0.050000 12.0110 0 36169 GE 4 PET H41 HAL2 0.090000 1.0080 0 36170 GE 4 PET H42 HAL2 0.090000 1.0080 0 36171 GE 5 PET CD1 CAP -0.115000 12.0110 0 36172 GE 5 PET HD1 HP 0.115000 1.0080 0 36173 GE 5 PET CE1 CAP -0.115000 12.0110 0 36174 GE 5 PET HE1 HP 0.115000 1.0080 0 36175 GE 5 PET CD2 CAP -0.115000 12.0110 0 36176 GE 5 PET HD2 HP 0.115000 1.0080 0 36177 GE 5 PET CE2 CAP -0.115000 12.0110 0 36178 GE 5 PET HE2 HP 0.115000 1.0080 0 36179 GE 5 PET CG CAP 0.100000 12.0110 0 36180 GE 5 PET C1 CL 0.630000 12.0110 0 36181 GE 5 PET O11 OBL -0.520000 15.9990 0 36182 GE 5 PET O12 OSL -0.340000 15.9990 0 36183 GE 5 PET C3 CTL2 -0.050000 12.0110 0 36184 GE 5 PET H31 HAL2 0.090000 1.0080 0 36185 GE 5 PET H32 HAL2 0.090000 1.0080 0 36186 GE 5 PET CZ CAP 0.100000 12.0110 0 36187 GE 5 PET C2 CL 0.630000 12.0110 0 36188 GE 5 PET O21 OBL -0.520000 15.9990 0 36189 GE 5 PET O22 OSL -0.340000 15.9990 0 36190 GE 5 PET C4 CTL2 -0.050000 12.0110 0 36191 GE 5 PET H41 HAL2 0.090000 1.0080 0 36192 GE 5 PET H42 HAL2 0.090000 1.0080 0 36193 GE 6 PET CD1 CAP -0.115000 12.0110 0 36194 GE 6 PET HD1 HP 0.115000 1.0080 0 36195 GE 6 PET CE1 CAP -0.115000 12.0110 0 36196 GE 6 PET HE1 HP 0.115000 1.0080 0 36197 GE 6 PET CD2 CAP -0.115000 12.0110 0 36198 GE 6 PET HD2 HP 0.115000 1.0080 0 36199 GE 6 PET CE2 CAP -0.115000 12.0110 0 36200 GE 6 PET HE2 HP 0.115000 1.0080 0 36201 GE 6 PET CG CAP 0.100000 12.0110 0 36202 GE 6 PET C1 CL 0.630000 12.0110 0 36203 GE 6 PET O11 OBL -0.520000 15.9990 0 36204 GE 6 PET O12 OSL -0.340000 15.9990 0 36205 GE 6 PET C3 CTL2 -0.050000 12.0110 0 36206 GE 6 PET H31 HAL2 0.090000 1.0080 0 36207 GE 6 PET H32 HAL2 0.090000 1.0080 0 36208 GE 6 PET CZ CAP 0.100000 12.0110 0 36209 GE 6 PET C2 CL 0.630000 12.0110 0 36210 GE 6 PET O21 OBL -0.520000 15.9990 0 36211 GE 6 PET O22 OSL -0.340000 15.9990 0 36212 GE 6 PET C4 CTL2 -0.050000 12.0110 0 36213 GE 6 PET H41 HAL2 0.090000 1.0080 0 36214 GE 6 PET H42 HAL2 0.090000 1.0080 0 36215 GE 7 PET CD1 CAP -0.115000 12.0110 0 36216 GE 7 PET HD1 HP 0.115000 1.0080 0 36217 GE 7 PET CE1 CAP -0.115000 12.0110 0 36218 GE 7 PET HE1 HP 0.115000 1.0080 0 36219 GE 7 PET CD2 CAP -0.115000 12.0110 0 36220 GE 7 PET HD2 HP 0.115000 1.0080 0 36221 GE 7 PET CE2 CAP -0.115000 12.0110 0 36222 GE 7 PET HE2 HP 0.115000 1.0080 0 36223 GE 7 PET CG CAP 0.100000 12.0110 0 36224 GE 7 PET C1 CL 0.630000 12.0110 0 36225 GE 7 PET O11 OBL -0.520000 15.9990 0 36226 GE 7 PET O12 OSL -0.340000 15.9990 0 36227 GE 7 PET C3 CTL2 -0.050000 12.0110 0 36228 GE 7 PET H31 HAL2 0.090000 1.0080 0 36229 GE 7 PET H32 HAL2 0.090000 1.0080 0 36230 GE 7 PET CZ CAP 0.100000 12.0110 0 36231 GE 7 PET C2 CL 0.630000 12.0110 0 36232 GE 7 PET O21 OBL -0.520000 15.9990 0 36233 GE 7 PET O22 OSL -0.340000 15.9990 0 36234 GE 7 PET C4 CTL2 -0.050000 12.0110 0 36235 GE 7 PET H41 HAL2 0.090000 1.0080 0 36236 GE 7 PET H42 HAL2 0.090000 1.0080 0 36237 GE 8 PET CD1 CAP -0.115000 12.0110 0 36238 GE 8 PET HD1 HP 0.115000 1.0080 0 36239 GE 8 PET CE1 CAP -0.115000 12.0110 0 36240 GE 8 PET HE1 HP 0.115000 1.0080 0 36241 GE 8 PET CD2 CAP -0.115000 12.0110 0 36242 GE 8 PET HD2 HP 0.115000 1.0080 0 36243 GE 8 PET CE2 CAP -0.115000 12.0110 0 36244 GE 8 PET HE2 HP 0.115000 1.0080 0 36245 GE 8 PET CG CAP 0.100000 12.0110 0 36246 GE 8 PET C1 CL 0.630000 12.0110 0 36247 GE 8 PET O11 OBL -0.520000 15.9990 0 36248 GE 8 PET O12 OSL -0.340000 15.9990 0 36249 GE 8 PET C3 CTL2 -0.050000 12.0110 0 36250 GE 8 PET H31 HAL2 0.090000 1.0080 0 36251 GE 8 PET H32 HAL2 0.090000 1.0080 0 36252 GE 8 PET CZ CAP 0.100000 12.0110 0 36253 GE 8 PET C2 CL 0.630000 12.0110 0 36254 GE 8 PET O21 OBL -0.520000 15.9990 0 36255 GE 8 PET O22 OSL -0.340000 15.9990 0 36256 GE 8 PET C4 CTL2 -0.050000 12.0110 0 36257 GE 8 PET H41 HAL2 0.090000 1.0080 0 36258 GE 8 PET H42 HAL2 0.090000 1.0080 0 36259 GE 9 PET C1 CD 0.750000 12.0110 0 36260 GE 9 PET O11 OB -0.550000 15.9990 0 36261 GE 9 PET O12 OH1 -0.610000 15.9990 0 36262 GE 9 PET CG CAP -0.030000 12.0110 0 36263 GE 9 PET H12 H 0.440000 1.0080 0 36264 GE 9 PET CD1 CAP -0.115000 12.0110 0 36265 GE 9 PET HD1 HP 0.115000 1.0080 0 36266 GE 9 PET CE1 CAP -0.115000 12.0110 0 36267 GE 9 PET HE1 HP 0.115000 1.0080 0 36268 GE 9 PET CD2 CAP -0.115000 12.0110 0 36269 GE 9 PET HD2 HP 0.115000 1.0080 0 36270 GE 9 PET CE2 CAP -0.115000 12.0110 0 36271 GE 9 PET HE2 HP 0.115000 1.0080 0 36272 GE 9 PET CZ CAP 0.100000 12.0110 0 36273 GE 9 PET C2 CL 0.630000 12.0110 0 36274 GE 9 PET O21 OBL -0.520000 15.9990 0 36275 GE 9 PET O22 OSL -0.340000 15.9990 0 36276 GE 9 PET C4 CTL2 -0.050000 12.0110 0 36277 GE 9 PET H41 HAL2 0.090000 1.0080 0 36278 GE 9 PET H42 HAL2 0.090000 1.0080 0 36279 GF 1 PET C2 CD 0.750000 12.0110 0 36280 GF 1 PET O21 OB -0.550000 15.9990 0 36281 GF 1 PET O22 OH1 -0.610000 15.9990 0 36282 GF 1 PET CZ CAP -0.030000 12.0110 0 36283 GF 1 PET H22 H 0.440000 1.0080 0 36284 GF 1 PET CD1 CAP -0.115000 12.0110 0 36285 GF 1 PET HD1 HP 0.115000 1.0080 0 36286 GF 1 PET CE1 CAP -0.115000 12.0110 0 36287 GF 1 PET HE1 HP 0.115000 1.0080 0 36288 GF 1 PET CD2 CAP -0.115000 12.0110 0 36289 GF 1 PET HD2 HP 0.115000 1.0080 0 36290 GF 1 PET CE2 CAP -0.115000 12.0110 0 36291 GF 1 PET HE2 HP 0.115000 1.0080 0 36292 GF 1 PET CG CAP 0.100000 12.0110 0 36293 GF 1 PET C1 CL 0.630000 12.0110 0 36294 GF 1 PET O11 OBL -0.520000 15.9990 0 36295 GF 1 PET O12 OSL -0.340000 15.9990 0 36296 GF 1 PET C3 CTL2 -0.050000 12.0110 0 36297 GF 1 PET H31 HAL2 0.090000 1.0080 0 36298 GF 1 PET H32 HAL2 0.090000 1.0080 0 36299 GF 2 PET CD1 CAP -0.115000 12.0110 0 36300 GF 2 PET HD1 HP 0.115000 1.0080 0 36301 GF 2 PET CE1 CAP -0.115000 12.0110 0 36302 GF 2 PET HE1 HP 0.115000 1.0080 0 36303 GF 2 PET CD2 CAP -0.115000 12.0110 0 36304 GF 2 PET HD2 HP 0.115000 1.0080 0 36305 GF 2 PET CE2 CAP -0.115000 12.0110 0 36306 GF 2 PET HE2 HP 0.115000 1.0080 0 36307 GF 2 PET CG CAP 0.100000 12.0110 0 36308 GF 2 PET C1 CL 0.630000 12.0110 0 36309 GF 2 PET O11 OBL -0.520000 15.9990 0 36310 GF 2 PET O12 OSL -0.340000 15.9990 0 36311 GF 2 PET C3 CTL2 -0.050000 12.0110 0 36312 GF 2 PET H31 HAL2 0.090000 1.0080 0 36313 GF 2 PET H32 HAL2 0.090000 1.0080 0 36314 GF 2 PET CZ CAP 0.100000 12.0110 0 36315 GF 2 PET C2 CL 0.630000 12.0110 0 36316 GF 2 PET O21 OBL -0.520000 15.9990 0 36317 GF 2 PET O22 OSL -0.340000 15.9990 0 36318 GF 2 PET C4 CTL2 -0.050000 12.0110 0 36319 GF 2 PET H41 HAL2 0.090000 1.0080 0 36320 GF 2 PET H42 HAL2 0.090000 1.0080 0 36321 GF 3 PET CD1 CAP -0.115000 12.0110 0 36322 GF 3 PET HD1 HP 0.115000 1.0080 0 36323 GF 3 PET CE1 CAP -0.115000 12.0110 0 36324 GF 3 PET HE1 HP 0.115000 1.0080 0 36325 GF 3 PET CD2 CAP -0.115000 12.0110 0 36326 GF 3 PET HD2 HP 0.115000 1.0080 0 36327 GF 3 PET CE2 CAP -0.115000 12.0110 0 36328 GF 3 PET HE2 HP 0.115000 1.0080 0 36329 GF 3 PET CG CAP 0.100000 12.0110 0 36330 GF 3 PET C1 CL 0.630000 12.0110 0 36331 GF 3 PET O11 OBL -0.520000 15.9990 0 36332 GF 3 PET O12 OSL -0.340000 15.9990 0 36333 GF 3 PET C3 CTL2 -0.050000 12.0110 0 36334 GF 3 PET H31 HAL2 0.090000 1.0080 0 36335 GF 3 PET H32 HAL2 0.090000 1.0080 0 36336 GF 3 PET CZ CAP 0.100000 12.0110 0 36337 GF 3 PET C2 CL 0.630000 12.0110 0 36338 GF 3 PET O21 OBL -0.520000 15.9990 0 36339 GF 3 PET O22 OSL -0.340000 15.9990 0 36340 GF 3 PET C4 CTL2 -0.050000 12.0110 0 36341 GF 3 PET H41 HAL2 0.090000 1.0080 0 36342 GF 3 PET H42 HAL2 0.090000 1.0080 0 36343 GF 4 PET CD1 CAP -0.115000 12.0110 0 36344 GF 4 PET HD1 HP 0.115000 1.0080 0 36345 GF 4 PET CE1 CAP -0.115000 12.0110 0 36346 GF 4 PET HE1 HP 0.115000 1.0080 0 36347 GF 4 PET CD2 CAP -0.115000 12.0110 0 36348 GF 4 PET HD2 HP 0.115000 1.0080 0 36349 GF 4 PET CE2 CAP -0.115000 12.0110 0 36350 GF 4 PET HE2 HP 0.115000 1.0080 0 36351 GF 4 PET CG CAP 0.100000 12.0110 0 36352 GF 4 PET C1 CL 0.630000 12.0110 0 36353 GF 4 PET O11 OBL -0.520000 15.9990 0 36354 GF 4 PET O12 OSL -0.340000 15.9990 0 36355 GF 4 PET C3 CTL2 -0.050000 12.0110 0 36356 GF 4 PET H31 HAL2 0.090000 1.0080 0 36357 GF 4 PET H32 HAL2 0.090000 1.0080 0 36358 GF 4 PET CZ CAP 0.100000 12.0110 0 36359 GF 4 PET C2 CL 0.630000 12.0110 0 36360 GF 4 PET O21 OBL -0.520000 15.9990 0 36361 GF 4 PET O22 OSL -0.340000 15.9990 0 36362 GF 4 PET C4 CTL2 -0.050000 12.0110 0 36363 GF 4 PET H41 HAL2 0.090000 1.0080 0 36364 GF 4 PET H42 HAL2 0.090000 1.0080 0 36365 GF 5 PET CD1 CAP -0.115000 12.0110 0 36366 GF 5 PET HD1 HP 0.115000 1.0080 0 36367 GF 5 PET CE1 CAP -0.115000 12.0110 0 36368 GF 5 PET HE1 HP 0.115000 1.0080 0 36369 GF 5 PET CD2 CAP -0.115000 12.0110 0 36370 GF 5 PET HD2 HP 0.115000 1.0080 0 36371 GF 5 PET CE2 CAP -0.115000 12.0110 0 36372 GF 5 PET HE2 HP 0.115000 1.0080 0 36373 GF 5 PET CG CAP 0.100000 12.0110 0 36374 GF 5 PET C1 CL 0.630000 12.0110 0 36375 GF 5 PET O11 OBL -0.520000 15.9990 0 36376 GF 5 PET O12 OSL -0.340000 15.9990 0 36377 GF 5 PET C3 CTL2 -0.050000 12.0110 0 36378 GF 5 PET H31 HAL2 0.090000 1.0080 0 36379 GF 5 PET H32 HAL2 0.090000 1.0080 0 36380 GF 5 PET CZ CAP 0.100000 12.0110 0 36381 GF 5 PET C2 CL 0.630000 12.0110 0 36382 GF 5 PET O21 OBL -0.520000 15.9990 0 36383 GF 5 PET O22 OSL -0.340000 15.9990 0 36384 GF 5 PET C4 CTL2 -0.050000 12.0110 0 36385 GF 5 PET H41 HAL2 0.090000 1.0080 0 36386 GF 5 PET H42 HAL2 0.090000 1.0080 0 36387 GF 6 PET CD1 CAP -0.115000 12.0110 0 36388 GF 6 PET HD1 HP 0.115000 1.0080 0 36389 GF 6 PET CE1 CAP -0.115000 12.0110 0 36390 GF 6 PET HE1 HP 0.115000 1.0080 0 36391 GF 6 PET CD2 CAP -0.115000 12.0110 0 36392 GF 6 PET HD2 HP 0.115000 1.0080 0 36393 GF 6 PET CE2 CAP -0.115000 12.0110 0 36394 GF 6 PET HE2 HP 0.115000 1.0080 0 36395 GF 6 PET CG CAP 0.100000 12.0110 0 36396 GF 6 PET C1 CL 0.630000 12.0110 0 36397 GF 6 PET O11 OBL -0.520000 15.9990 0 36398 GF 6 PET O12 OSL -0.340000 15.9990 0 36399 GF 6 PET C3 CTL2 -0.050000 12.0110 0 36400 GF 6 PET H31 HAL2 0.090000 1.0080 0 36401 GF 6 PET H32 HAL2 0.090000 1.0080 0 36402 GF 6 PET CZ CAP 0.100000 12.0110 0 36403 GF 6 PET C2 CL 0.630000 12.0110 0 36404 GF 6 PET O21 OBL -0.520000 15.9990 0 36405 GF 6 PET O22 OSL -0.340000 15.9990 0 36406 GF 6 PET C4 CTL2 -0.050000 12.0110 0 36407 GF 6 PET H41 HAL2 0.090000 1.0080 0 36408 GF 6 PET H42 HAL2 0.090000 1.0080 0 36409 GF 7 PET CD1 CAP -0.115000 12.0110 0 36410 GF 7 PET HD1 HP 0.115000 1.0080 0 36411 GF 7 PET CE1 CAP -0.115000 12.0110 0 36412 GF 7 PET HE1 HP 0.115000 1.0080 0 36413 GF 7 PET CD2 CAP -0.115000 12.0110 0 36414 GF 7 PET HD2 HP 0.115000 1.0080 0 36415 GF 7 PET CE2 CAP -0.115000 12.0110 0 36416 GF 7 PET HE2 HP 0.115000 1.0080 0 36417 GF 7 PET CG CAP 0.100000 12.0110 0 36418 GF 7 PET C1 CL 0.630000 12.0110 0 36419 GF 7 PET O11 OBL -0.520000 15.9990 0 36420 GF 7 PET O12 OSL -0.340000 15.9990 0 36421 GF 7 PET C3 CTL2 -0.050000 12.0110 0 36422 GF 7 PET H31 HAL2 0.090000 1.0080 0 36423 GF 7 PET H32 HAL2 0.090000 1.0080 0 36424 GF 7 PET CZ CAP 0.100000 12.0110 0 36425 GF 7 PET C2 CL 0.630000 12.0110 0 36426 GF 7 PET O21 OBL -0.520000 15.9990 0 36427 GF 7 PET O22 OSL -0.340000 15.9990 0 36428 GF 7 PET C4 CTL2 -0.050000 12.0110 0 36429 GF 7 PET H41 HAL2 0.090000 1.0080 0 36430 GF 7 PET H42 HAL2 0.090000 1.0080 0 36431 GF 8 PET CD1 CAP -0.115000 12.0110 0 36432 GF 8 PET HD1 HP 0.115000 1.0080 0 36433 GF 8 PET CE1 CAP -0.115000 12.0110 0 36434 GF 8 PET HE1 HP 0.115000 1.0080 0 36435 GF 8 PET CD2 CAP -0.115000 12.0110 0 36436 GF 8 PET HD2 HP 0.115000 1.0080 0 36437 GF 8 PET CE2 CAP -0.115000 12.0110 0 36438 GF 8 PET HE2 HP 0.115000 1.0080 0 36439 GF 8 PET CG CAP 0.100000 12.0110 0 36440 GF 8 PET C1 CL 0.630000 12.0110 0 36441 GF 8 PET O11 OBL -0.520000 15.9990 0 36442 GF 8 PET O12 OSL -0.340000 15.9990 0 36443 GF 8 PET C3 CTL2 -0.050000 12.0110 0 36444 GF 8 PET H31 HAL2 0.090000 1.0080 0 36445 GF 8 PET H32 HAL2 0.090000 1.0080 0 36446 GF 8 PET CZ CAP 0.100000 12.0110 0 36447 GF 8 PET C2 CL 0.630000 12.0110 0 36448 GF 8 PET O21 OBL -0.520000 15.9990 0 36449 GF 8 PET O22 OSL -0.340000 15.9990 0 36450 GF 8 PET C4 CTL2 -0.050000 12.0110 0 36451 GF 8 PET H41 HAL2 0.090000 1.0080 0 36452 GF 8 PET H42 HAL2 0.090000 1.0080 0 36453 GF 9 PET C1 CD 0.750000 12.0110 0 36454 GF 9 PET O11 OB -0.550000 15.9990 0 36455 GF 9 PET O12 OH1 -0.610000 15.9990 0 36456 GF 9 PET CG CAP -0.030000 12.0110 0 36457 GF 9 PET H12 H 0.440000 1.0080 0 36458 GF 9 PET CD1 CAP -0.115000 12.0110 0 36459 GF 9 PET HD1 HP 0.115000 1.0080 0 36460 GF 9 PET CE1 CAP -0.115000 12.0110 0 36461 GF 9 PET HE1 HP 0.115000 1.0080 0 36462 GF 9 PET CD2 CAP -0.115000 12.0110 0 36463 GF 9 PET HD2 HP 0.115000 1.0080 0 36464 GF 9 PET CE2 CAP -0.115000 12.0110 0 36465 GF 9 PET HE2 HP 0.115000 1.0080 0 36466 GF 9 PET CZ CAP 0.100000 12.0110 0 36467 GF 9 PET C2 CL 0.630000 12.0110 0 36468 GF 9 PET O21 OBL -0.520000 15.9990 0 36469 GF 9 PET O22 OSL -0.340000 15.9990 0 36470 GF 9 PET C4 CTL2 -0.050000 12.0110 0 36471 GF 9 PET H41 HAL2 0.090000 1.0080 0 36472 GF 9 PET H42 HAL2 0.090000 1.0080 0 36473 GG 1 PET C2 CD 0.750000 12.0110 0 36474 GG 1 PET O21 OB -0.550000 15.9990 0 36475 GG 1 PET O22 OH1 -0.610000 15.9990 0 36476 GG 1 PET CZ CAP -0.030000 12.0110 0 36477 GG 1 PET H22 H 0.440000 1.0080 0 36478 GG 1 PET CD1 CAP -0.115000 12.0110 0 36479 GG 1 PET HD1 HP 0.115000 1.0080 0 36480 GG 1 PET CE1 CAP -0.115000 12.0110 0 36481 GG 1 PET HE1 HP 0.115000 1.0080 0 36482 GG 1 PET CD2 CAP -0.115000 12.0110 0 36483 GG 1 PET HD2 HP 0.115000 1.0080 0 36484 GG 1 PET CE2 CAP -0.115000 12.0110 0 36485 GG 1 PET HE2 HP 0.115000 1.0080 0 36486 GG 1 PET CG CAP 0.100000 12.0110 0 36487 GG 1 PET C1 CL 0.630000 12.0110 0 36488 GG 1 PET O11 OBL -0.520000 15.9990 0 36489 GG 1 PET O12 OSL -0.340000 15.9990 0 36490 GG 1 PET C3 CTL2 -0.050000 12.0110 0 36491 GG 1 PET H31 HAL2 0.090000 1.0080 0 36492 GG 1 PET H32 HAL2 0.090000 1.0080 0 36493 GG 2 PET CD1 CAP -0.115000 12.0110 0 36494 GG 2 PET HD1 HP 0.115000 1.0080 0 36495 GG 2 PET CE1 CAP -0.115000 12.0110 0 36496 GG 2 PET HE1 HP 0.115000 1.0080 0 36497 GG 2 PET CD2 CAP -0.115000 12.0110 0 36498 GG 2 PET HD2 HP 0.115000 1.0080 0 36499 GG 2 PET CE2 CAP -0.115000 12.0110 0 36500 GG 2 PET HE2 HP 0.115000 1.0080 0 36501 GG 2 PET CG CAP 0.100000 12.0110 0 36502 GG 2 PET C1 CL 0.630000 12.0110 0 36503 GG 2 PET O11 OBL -0.520000 15.9990 0 36504 GG 2 PET O12 OSL -0.340000 15.9990 0 36505 GG 2 PET C3 CTL2 -0.050000 12.0110 0 36506 GG 2 PET H31 HAL2 0.090000 1.0080 0 36507 GG 2 PET H32 HAL2 0.090000 1.0080 0 36508 GG 2 PET CZ CAP 0.100000 12.0110 0 36509 GG 2 PET C2 CL 0.630000 12.0110 0 36510 GG 2 PET O21 OBL -0.520000 15.9990 0 36511 GG 2 PET O22 OSL -0.340000 15.9990 0 36512 GG 2 PET C4 CTL2 -0.050000 12.0110 0 36513 GG 2 PET H41 HAL2 0.090000 1.0080 0 36514 GG 2 PET H42 HAL2 0.090000 1.0080 0 36515 GG 3 PET CD1 CAP -0.115000 12.0110 0 36516 GG 3 PET HD1 HP 0.115000 1.0080 0 36517 GG 3 PET CE1 CAP -0.115000 12.0110 0 36518 GG 3 PET HE1 HP 0.115000 1.0080 0 36519 GG 3 PET CD2 CAP -0.115000 12.0110 0 36520 GG 3 PET HD2 HP 0.115000 1.0080 0 36521 GG 3 PET CE2 CAP -0.115000 12.0110 0 36522 GG 3 PET HE2 HP 0.115000 1.0080 0 36523 GG 3 PET CG CAP 0.100000 12.0110 0 36524 GG 3 PET C1 CL 0.630000 12.0110 0 36525 GG 3 PET O11 OBL -0.520000 15.9990 0 36526 GG 3 PET O12 OSL -0.340000 15.9990 0 36527 GG 3 PET C3 CTL2 -0.050000 12.0110 0 36528 GG 3 PET H31 HAL2 0.090000 1.0080 0 36529 GG 3 PET H32 HAL2 0.090000 1.0080 0 36530 GG 3 PET CZ CAP 0.100000 12.0110 0 36531 GG 3 PET C2 CL 0.630000 12.0110 0 36532 GG 3 PET O21 OBL -0.520000 15.9990 0 36533 GG 3 PET O22 OSL -0.340000 15.9990 0 36534 GG 3 PET C4 CTL2 -0.050000 12.0110 0 36535 GG 3 PET H41 HAL2 0.090000 1.0080 0 36536 GG 3 PET H42 HAL2 0.090000 1.0080 0 36537 GG 4 PET CD1 CAP -0.115000 12.0110 0 36538 GG 4 PET HD1 HP 0.115000 1.0080 0 36539 GG 4 PET CE1 CAP -0.115000 12.0110 0 36540 GG 4 PET HE1 HP 0.115000 1.0080 0 36541 GG 4 PET CD2 CAP -0.115000 12.0110 0 36542 GG 4 PET HD2 HP 0.115000 1.0080 0 36543 GG 4 PET CE2 CAP -0.115000 12.0110 0 36544 GG 4 PET HE2 HP 0.115000 1.0080 0 36545 GG 4 PET CG CAP 0.100000 12.0110 0 36546 GG 4 PET C1 CL 0.630000 12.0110 0 36547 GG 4 PET O11 OBL -0.520000 15.9990 0 36548 GG 4 PET O12 OSL -0.340000 15.9990 0 36549 GG 4 PET C3 CTL2 -0.050000 12.0110 0 36550 GG 4 PET H31 HAL2 0.090000 1.0080 0 36551 GG 4 PET H32 HAL2 0.090000 1.0080 0 36552 GG 4 PET CZ CAP 0.100000 12.0110 0 36553 GG 4 PET C2 CL 0.630000 12.0110 0 36554 GG 4 PET O21 OBL -0.520000 15.9990 0 36555 GG 4 PET O22 OSL -0.340000 15.9990 0 36556 GG 4 PET C4 CTL2 -0.050000 12.0110 0 36557 GG 4 PET H41 HAL2 0.090000 1.0080 0 36558 GG 4 PET H42 HAL2 0.090000 1.0080 0 36559 GG 5 PET CD1 CAP -0.115000 12.0110 0 36560 GG 5 PET HD1 HP 0.115000 1.0080 0 36561 GG 5 PET CE1 CAP -0.115000 12.0110 0 36562 GG 5 PET HE1 HP 0.115000 1.0080 0 36563 GG 5 PET CD2 CAP -0.115000 12.0110 0 36564 GG 5 PET HD2 HP 0.115000 1.0080 0 36565 GG 5 PET CE2 CAP -0.115000 12.0110 0 36566 GG 5 PET HE2 HP 0.115000 1.0080 0 36567 GG 5 PET CG CAP 0.100000 12.0110 0 36568 GG 5 PET C1 CL 0.630000 12.0110 0 36569 GG 5 PET O11 OBL -0.520000 15.9990 0 36570 GG 5 PET O12 OSL -0.340000 15.9990 0 36571 GG 5 PET C3 CTL2 -0.050000 12.0110 0 36572 GG 5 PET H31 HAL2 0.090000 1.0080 0 36573 GG 5 PET H32 HAL2 0.090000 1.0080 0 36574 GG 5 PET CZ CAP 0.100000 12.0110 0 36575 GG 5 PET C2 CL 0.630000 12.0110 0 36576 GG 5 PET O21 OBL -0.520000 15.9990 0 36577 GG 5 PET O22 OSL -0.340000 15.9990 0 36578 GG 5 PET C4 CTL2 -0.050000 12.0110 0 36579 GG 5 PET H41 HAL2 0.090000 1.0080 0 36580 GG 5 PET H42 HAL2 0.090000 1.0080 0 36581 GG 6 PET CD1 CAP -0.115000 12.0110 0 36582 GG 6 PET HD1 HP 0.115000 1.0080 0 36583 GG 6 PET CE1 CAP -0.115000 12.0110 0 36584 GG 6 PET HE1 HP 0.115000 1.0080 0 36585 GG 6 PET CD2 CAP -0.115000 12.0110 0 36586 GG 6 PET HD2 HP 0.115000 1.0080 0 36587 GG 6 PET CE2 CAP -0.115000 12.0110 0 36588 GG 6 PET HE2 HP 0.115000 1.0080 0 36589 GG 6 PET CG CAP 0.100000 12.0110 0 36590 GG 6 PET C1 CL 0.630000 12.0110 0 36591 GG 6 PET O11 OBL -0.520000 15.9990 0 36592 GG 6 PET O12 OSL -0.340000 15.9990 0 36593 GG 6 PET C3 CTL2 -0.050000 12.0110 0 36594 GG 6 PET H31 HAL2 0.090000 1.0080 0 36595 GG 6 PET H32 HAL2 0.090000 1.0080 0 36596 GG 6 PET CZ CAP 0.100000 12.0110 0 36597 GG 6 PET C2 CL 0.630000 12.0110 0 36598 GG 6 PET O21 OBL -0.520000 15.9990 0 36599 GG 6 PET O22 OSL -0.340000 15.9990 0 36600 GG 6 PET C4 CTL2 -0.050000 12.0110 0 36601 GG 6 PET H41 HAL2 0.090000 1.0080 0 36602 GG 6 PET H42 HAL2 0.090000 1.0080 0 36603 GG 7 PET CD1 CAP -0.115000 12.0110 0 36604 GG 7 PET HD1 HP 0.115000 1.0080 0 36605 GG 7 PET CE1 CAP -0.115000 12.0110 0 36606 GG 7 PET HE1 HP 0.115000 1.0080 0 36607 GG 7 PET CD2 CAP -0.115000 12.0110 0 36608 GG 7 PET HD2 HP 0.115000 1.0080 0 36609 GG 7 PET CE2 CAP -0.115000 12.0110 0 36610 GG 7 PET HE2 HP 0.115000 1.0080 0 36611 GG 7 PET CG CAP 0.100000 12.0110 0 36612 GG 7 PET C1 CL 0.630000 12.0110 0 36613 GG 7 PET O11 OBL -0.520000 15.9990 0 36614 GG 7 PET O12 OSL -0.340000 15.9990 0 36615 GG 7 PET C3 CTL2 -0.050000 12.0110 0 36616 GG 7 PET H31 HAL2 0.090000 1.0080 0 36617 GG 7 PET H32 HAL2 0.090000 1.0080 0 36618 GG 7 PET CZ CAP 0.100000 12.0110 0 36619 GG 7 PET C2 CL 0.630000 12.0110 0 36620 GG 7 PET O21 OBL -0.520000 15.9990 0 36621 GG 7 PET O22 OSL -0.340000 15.9990 0 36622 GG 7 PET C4 CTL2 -0.050000 12.0110 0 36623 GG 7 PET H41 HAL2 0.090000 1.0080 0 36624 GG 7 PET H42 HAL2 0.090000 1.0080 0 36625 GG 8 PET CD1 CAP -0.115000 12.0110 0 36626 GG 8 PET HD1 HP 0.115000 1.0080 0 36627 GG 8 PET CE1 CAP -0.115000 12.0110 0 36628 GG 8 PET HE1 HP 0.115000 1.0080 0 36629 GG 8 PET CD2 CAP -0.115000 12.0110 0 36630 GG 8 PET HD2 HP 0.115000 1.0080 0 36631 GG 8 PET CE2 CAP -0.115000 12.0110 0 36632 GG 8 PET HE2 HP 0.115000 1.0080 0 36633 GG 8 PET CG CAP 0.100000 12.0110 0 36634 GG 8 PET C1 CL 0.630000 12.0110 0 36635 GG 8 PET O11 OBL -0.520000 15.9990 0 36636 GG 8 PET O12 OSL -0.340000 15.9990 0 36637 GG 8 PET C3 CTL2 -0.050000 12.0110 0 36638 GG 8 PET H31 HAL2 0.090000 1.0080 0 36639 GG 8 PET H32 HAL2 0.090000 1.0080 0 36640 GG 8 PET CZ CAP 0.100000 12.0110 0 36641 GG 8 PET C2 CL 0.630000 12.0110 0 36642 GG 8 PET O21 OBL -0.520000 15.9990 0 36643 GG 8 PET O22 OSL -0.340000 15.9990 0 36644 GG 8 PET C4 CTL2 -0.050000 12.0110 0 36645 GG 8 PET H41 HAL2 0.090000 1.0080 0 36646 GG 8 PET H42 HAL2 0.090000 1.0080 0 36647 GG 9 PET C1 CD 0.750000 12.0110 0 36648 GG 9 PET O11 OB -0.550000 15.9990 0 36649 GG 9 PET O12 OH1 -0.610000 15.9990 0 36650 GG 9 PET CG CAP -0.030000 12.0110 0 36651 GG 9 PET H12 H 0.440000 1.0080 0 36652 GG 9 PET CD1 CAP -0.115000 12.0110 0 36653 GG 9 PET HD1 HP 0.115000 1.0080 0 36654 GG 9 PET CE1 CAP -0.115000 12.0110 0 36655 GG 9 PET HE1 HP 0.115000 1.0080 0 36656 GG 9 PET CD2 CAP -0.115000 12.0110 0 36657 GG 9 PET HD2 HP 0.115000 1.0080 0 36658 GG 9 PET CE2 CAP -0.115000 12.0110 0 36659 GG 9 PET HE2 HP 0.115000 1.0080 0 36660 GG 9 PET CZ CAP 0.100000 12.0110 0 36661 GG 9 PET C2 CL 0.630000 12.0110 0 36662 GG 9 PET O21 OBL -0.520000 15.9990 0 36663 GG 9 PET O22 OSL -0.340000 15.9990 0 36664 GG 9 PET C4 CTL2 -0.050000 12.0110 0 36665 GG 9 PET H41 HAL2 0.090000 1.0080 0 36666 GG 9 PET H42 HAL2 0.090000 1.0080 0 36667 GH 1 PET C2 CD 0.750000 12.0110 0 36668 GH 1 PET O21 OB -0.550000 15.9990 0 36669 GH 1 PET O22 OH1 -0.610000 15.9990 0 36670 GH 1 PET CZ CAP -0.030000 12.0110 0 36671 GH 1 PET H22 H 0.440000 1.0080 0 36672 GH 1 PET CD1 CAP -0.115000 12.0110 0 36673 GH 1 PET HD1 HP 0.115000 1.0080 0 36674 GH 1 PET CE1 CAP -0.115000 12.0110 0 36675 GH 1 PET HE1 HP 0.115000 1.0080 0 36676 GH 1 PET CD2 CAP -0.115000 12.0110 0 36677 GH 1 PET HD2 HP 0.115000 1.0080 0 36678 GH 1 PET CE2 CAP -0.115000 12.0110 0 36679 GH 1 PET HE2 HP 0.115000 1.0080 0 36680 GH 1 PET CG CAP 0.100000 12.0110 0 36681 GH 1 PET C1 CL 0.630000 12.0110 0 36682 GH 1 PET O11 OBL -0.520000 15.9990 0 36683 GH 1 PET O12 OSL -0.340000 15.9990 0 36684 GH 1 PET C3 CTL2 -0.050000 12.0110 0 36685 GH 1 PET H31 HAL2 0.090000 1.0080 0 36686 GH 1 PET H32 HAL2 0.090000 1.0080 0 36687 GH 2 PET CD1 CAP -0.115000 12.0110 0 36688 GH 2 PET HD1 HP 0.115000 1.0080 0 36689 GH 2 PET CE1 CAP -0.115000 12.0110 0 36690 GH 2 PET HE1 HP 0.115000 1.0080 0 36691 GH 2 PET CD2 CAP -0.115000 12.0110 0 36692 GH 2 PET HD2 HP 0.115000 1.0080 0 36693 GH 2 PET CE2 CAP -0.115000 12.0110 0 36694 GH 2 PET HE2 HP 0.115000 1.0080 0 36695 GH 2 PET CG CAP 0.100000 12.0110 0 36696 GH 2 PET C1 CL 0.630000 12.0110 0 36697 GH 2 PET O11 OBL -0.520000 15.9990 0 36698 GH 2 PET O12 OSL -0.340000 15.9990 0 36699 GH 2 PET C3 CTL2 -0.050000 12.0110 0 36700 GH 2 PET H31 HAL2 0.090000 1.0080 0 36701 GH 2 PET H32 HAL2 0.090000 1.0080 0 36702 GH 2 PET CZ CAP 0.100000 12.0110 0 36703 GH 2 PET C2 CL 0.630000 12.0110 0 36704 GH 2 PET O21 OBL -0.520000 15.9990 0 36705 GH 2 PET O22 OSL -0.340000 15.9990 0 36706 GH 2 PET C4 CTL2 -0.050000 12.0110 0 36707 GH 2 PET H41 HAL2 0.090000 1.0080 0 36708 GH 2 PET H42 HAL2 0.090000 1.0080 0 36709 GH 3 PET CD1 CAP -0.115000 12.0110 0 36710 GH 3 PET HD1 HP 0.115000 1.0080 0 36711 GH 3 PET CE1 CAP -0.115000 12.0110 0 36712 GH 3 PET HE1 HP 0.115000 1.0080 0 36713 GH 3 PET CD2 CAP -0.115000 12.0110 0 36714 GH 3 PET HD2 HP 0.115000 1.0080 0 36715 GH 3 PET CE2 CAP -0.115000 12.0110 0 36716 GH 3 PET HE2 HP 0.115000 1.0080 0 36717 GH 3 PET CG CAP 0.100000 12.0110 0 36718 GH 3 PET C1 CL 0.630000 12.0110 0 36719 GH 3 PET O11 OBL -0.520000 15.9990 0 36720 GH 3 PET O12 OSL -0.340000 15.9990 0 36721 GH 3 PET C3 CTL2 -0.050000 12.0110 0 36722 GH 3 PET H31 HAL2 0.090000 1.0080 0 36723 GH 3 PET H32 HAL2 0.090000 1.0080 0 36724 GH 3 PET CZ CAP 0.100000 12.0110 0 36725 GH 3 PET C2 CL 0.630000 12.0110 0 36726 GH 3 PET O21 OBL -0.520000 15.9990 0 36727 GH 3 PET O22 OSL -0.340000 15.9990 0 36728 GH 3 PET C4 CTL2 -0.050000 12.0110 0 36729 GH 3 PET H41 HAL2 0.090000 1.0080 0 36730 GH 3 PET H42 HAL2 0.090000 1.0080 0 36731 GH 4 PET CD1 CAP -0.115000 12.0110 0 36732 GH 4 PET HD1 HP 0.115000 1.0080 0 36733 GH 4 PET CE1 CAP -0.115000 12.0110 0 36734 GH 4 PET HE1 HP 0.115000 1.0080 0 36735 GH 4 PET CD2 CAP -0.115000 12.0110 0 36736 GH 4 PET HD2 HP 0.115000 1.0080 0 36737 GH 4 PET CE2 CAP -0.115000 12.0110 0 36738 GH 4 PET HE2 HP 0.115000 1.0080 0 36739 GH 4 PET CG CAP 0.100000 12.0110 0 36740 GH 4 PET C1 CL 0.630000 12.0110 0 36741 GH 4 PET O11 OBL -0.520000 15.9990 0 36742 GH 4 PET O12 OSL -0.340000 15.9990 0 36743 GH 4 PET C3 CTL2 -0.050000 12.0110 0 36744 GH 4 PET H31 HAL2 0.090000 1.0080 0 36745 GH 4 PET H32 HAL2 0.090000 1.0080 0 36746 GH 4 PET CZ CAP 0.100000 12.0110 0 36747 GH 4 PET C2 CL 0.630000 12.0110 0 36748 GH 4 PET O21 OBL -0.520000 15.9990 0 36749 GH 4 PET O22 OSL -0.340000 15.9990 0 36750 GH 4 PET C4 CTL2 -0.050000 12.0110 0 36751 GH 4 PET H41 HAL2 0.090000 1.0080 0 36752 GH 4 PET H42 HAL2 0.090000 1.0080 0 36753 GH 5 PET CD1 CAP -0.115000 12.0110 0 36754 GH 5 PET HD1 HP 0.115000 1.0080 0 36755 GH 5 PET CE1 CAP -0.115000 12.0110 0 36756 GH 5 PET HE1 HP 0.115000 1.0080 0 36757 GH 5 PET CD2 CAP -0.115000 12.0110 0 36758 GH 5 PET HD2 HP 0.115000 1.0080 0 36759 GH 5 PET CE2 CAP -0.115000 12.0110 0 36760 GH 5 PET HE2 HP 0.115000 1.0080 0 36761 GH 5 PET CG CAP 0.100000 12.0110 0 36762 GH 5 PET C1 CL 0.630000 12.0110 0 36763 GH 5 PET O11 OBL -0.520000 15.9990 0 36764 GH 5 PET O12 OSL -0.340000 15.9990 0 36765 GH 5 PET C3 CTL2 -0.050000 12.0110 0 36766 GH 5 PET H31 HAL2 0.090000 1.0080 0 36767 GH 5 PET H32 HAL2 0.090000 1.0080 0 36768 GH 5 PET CZ CAP 0.100000 12.0110 0 36769 GH 5 PET C2 CL 0.630000 12.0110 0 36770 GH 5 PET O21 OBL -0.520000 15.9990 0 36771 GH 5 PET O22 OSL -0.340000 15.9990 0 36772 GH 5 PET C4 CTL2 -0.050000 12.0110 0 36773 GH 5 PET H41 HAL2 0.090000 1.0080 0 36774 GH 5 PET H42 HAL2 0.090000 1.0080 0 36775 GH 6 PET CD1 CAP -0.115000 12.0110 0 36776 GH 6 PET HD1 HP 0.115000 1.0080 0 36777 GH 6 PET CE1 CAP -0.115000 12.0110 0 36778 GH 6 PET HE1 HP 0.115000 1.0080 0 36779 GH 6 PET CD2 CAP -0.115000 12.0110 0 36780 GH 6 PET HD2 HP 0.115000 1.0080 0 36781 GH 6 PET CE2 CAP -0.115000 12.0110 0 36782 GH 6 PET HE2 HP 0.115000 1.0080 0 36783 GH 6 PET CG CAP 0.100000 12.0110 0 36784 GH 6 PET C1 CL 0.630000 12.0110 0 36785 GH 6 PET O11 OBL -0.520000 15.9990 0 36786 GH 6 PET O12 OSL -0.340000 15.9990 0 36787 GH 6 PET C3 CTL2 -0.050000 12.0110 0 36788 GH 6 PET H31 HAL2 0.090000 1.0080 0 36789 GH 6 PET H32 HAL2 0.090000 1.0080 0 36790 GH 6 PET CZ CAP 0.100000 12.0110 0 36791 GH 6 PET C2 CL 0.630000 12.0110 0 36792 GH 6 PET O21 OBL -0.520000 15.9990 0 36793 GH 6 PET O22 OSL -0.340000 15.9990 0 36794 GH 6 PET C4 CTL2 -0.050000 12.0110 0 36795 GH 6 PET H41 HAL2 0.090000 1.0080 0 36796 GH 6 PET H42 HAL2 0.090000 1.0080 0 36797 GH 7 PET CD1 CAP -0.115000 12.0110 0 36798 GH 7 PET HD1 HP 0.115000 1.0080 0 36799 GH 7 PET CE1 CAP -0.115000 12.0110 0 36800 GH 7 PET HE1 HP 0.115000 1.0080 0 36801 GH 7 PET CD2 CAP -0.115000 12.0110 0 36802 GH 7 PET HD2 HP 0.115000 1.0080 0 36803 GH 7 PET CE2 CAP -0.115000 12.0110 0 36804 GH 7 PET HE2 HP 0.115000 1.0080 0 36805 GH 7 PET CG CAP 0.100000 12.0110 0 36806 GH 7 PET C1 CL 0.630000 12.0110 0 36807 GH 7 PET O11 OBL -0.520000 15.9990 0 36808 GH 7 PET O12 OSL -0.340000 15.9990 0 36809 GH 7 PET C3 CTL2 -0.050000 12.0110 0 36810 GH 7 PET H31 HAL2 0.090000 1.0080 0 36811 GH 7 PET H32 HAL2 0.090000 1.0080 0 36812 GH 7 PET CZ CAP 0.100000 12.0110 0 36813 GH 7 PET C2 CL 0.630000 12.0110 0 36814 GH 7 PET O21 OBL -0.520000 15.9990 0 36815 GH 7 PET O22 OSL -0.340000 15.9990 0 36816 GH 7 PET C4 CTL2 -0.050000 12.0110 0 36817 GH 7 PET H41 HAL2 0.090000 1.0080 0 36818 GH 7 PET H42 HAL2 0.090000 1.0080 0 36819 GH 8 PET CD1 CAP -0.115000 12.0110 0 36820 GH 8 PET HD1 HP 0.115000 1.0080 0 36821 GH 8 PET CE1 CAP -0.115000 12.0110 0 36822 GH 8 PET HE1 HP 0.115000 1.0080 0 36823 GH 8 PET CD2 CAP -0.115000 12.0110 0 36824 GH 8 PET HD2 HP 0.115000 1.0080 0 36825 GH 8 PET CE2 CAP -0.115000 12.0110 0 36826 GH 8 PET HE2 HP 0.115000 1.0080 0 36827 GH 8 PET CG CAP 0.100000 12.0110 0 36828 GH 8 PET C1 CL 0.630000 12.0110 0 36829 GH 8 PET O11 OBL -0.520000 15.9990 0 36830 GH 8 PET O12 OSL -0.340000 15.9990 0 36831 GH 8 PET C3 CTL2 -0.050000 12.0110 0 36832 GH 8 PET H31 HAL2 0.090000 1.0080 0 36833 GH 8 PET H32 HAL2 0.090000 1.0080 0 36834 GH 8 PET CZ CAP 0.100000 12.0110 0 36835 GH 8 PET C2 CL 0.630000 12.0110 0 36836 GH 8 PET O21 OBL -0.520000 15.9990 0 36837 GH 8 PET O22 OSL -0.340000 15.9990 0 36838 GH 8 PET C4 CTL2 -0.050000 12.0110 0 36839 GH 8 PET H41 HAL2 0.090000 1.0080 0 36840 GH 8 PET H42 HAL2 0.090000 1.0080 0 36841 GH 9 PET C1 CD 0.750000 12.0110 0 36842 GH 9 PET O11 OB -0.550000 15.9990 0 36843 GH 9 PET O12 OH1 -0.610000 15.9990 0 36844 GH 9 PET CG CAP -0.030000 12.0110 0 36845 GH 9 PET H12 H 0.440000 1.0080 0 36846 GH 9 PET CD1 CAP -0.115000 12.0110 0 36847 GH 9 PET HD1 HP 0.115000 1.0080 0 36848 GH 9 PET CE1 CAP -0.115000 12.0110 0 36849 GH 9 PET HE1 HP 0.115000 1.0080 0 36850 GH 9 PET CD2 CAP -0.115000 12.0110 0 36851 GH 9 PET HD2 HP 0.115000 1.0080 0 36852 GH 9 PET CE2 CAP -0.115000 12.0110 0 36853 GH 9 PET HE2 HP 0.115000 1.0080 0 36854 GH 9 PET CZ CAP 0.100000 12.0110 0 36855 GH 9 PET C2 CL 0.630000 12.0110 0 36856 GH 9 PET O21 OBL -0.520000 15.9990 0 36857 GH 9 PET O22 OSL -0.340000 15.9990 0 36858 GH 9 PET C4 CTL2 -0.050000 12.0110 0 36859 GH 9 PET H41 HAL2 0.090000 1.0080 0 36860 GH 9 PET H42 HAL2 0.090000 1.0080 0 36861 GI 1 PET C2 CD 0.750000 12.0110 0 36862 GI 1 PET O21 OB -0.550000 15.9990 0 36863 GI 1 PET O22 OH1 -0.610000 15.9990 0 36864 GI 1 PET CZ CAP -0.030000 12.0110 0 36865 GI 1 PET H22 H 0.440000 1.0080 0 36866 GI 1 PET CD1 CAP -0.115000 12.0110 0 36867 GI 1 PET HD1 HP 0.115000 1.0080 0 36868 GI 1 PET CE1 CAP -0.115000 12.0110 0 36869 GI 1 PET HE1 HP 0.115000 1.0080 0 36870 GI 1 PET CD2 CAP -0.115000 12.0110 0 36871 GI 1 PET HD2 HP 0.115000 1.0080 0 36872 GI 1 PET CE2 CAP -0.115000 12.0110 0 36873 GI 1 PET HE2 HP 0.115000 1.0080 0 36874 GI 1 PET CG CAP 0.100000 12.0110 0 36875 GI 1 PET C1 CL 0.630000 12.0110 0 36876 GI 1 PET O11 OBL -0.520000 15.9990 0 36877 GI 1 PET O12 OSL -0.340000 15.9990 0 36878 GI 1 PET C3 CTL2 -0.050000 12.0110 0 36879 GI 1 PET H31 HAL2 0.090000 1.0080 0 36880 GI 1 PET H32 HAL2 0.090000 1.0080 0 36881 GI 2 PET CD1 CAP -0.115000 12.0110 0 36882 GI 2 PET HD1 HP 0.115000 1.0080 0 36883 GI 2 PET CE1 CAP -0.115000 12.0110 0 36884 GI 2 PET HE1 HP 0.115000 1.0080 0 36885 GI 2 PET CD2 CAP -0.115000 12.0110 0 36886 GI 2 PET HD2 HP 0.115000 1.0080 0 36887 GI 2 PET CE2 CAP -0.115000 12.0110 0 36888 GI 2 PET HE2 HP 0.115000 1.0080 0 36889 GI 2 PET CG CAP 0.100000 12.0110 0 36890 GI 2 PET C1 CL 0.630000 12.0110 0 36891 GI 2 PET O11 OBL -0.520000 15.9990 0 36892 GI 2 PET O12 OSL -0.340000 15.9990 0 36893 GI 2 PET C3 CTL2 -0.050000 12.0110 0 36894 GI 2 PET H31 HAL2 0.090000 1.0080 0 36895 GI 2 PET H32 HAL2 0.090000 1.0080 0 36896 GI 2 PET CZ CAP 0.100000 12.0110 0 36897 GI 2 PET C2 CL 0.630000 12.0110 0 36898 GI 2 PET O21 OBL -0.520000 15.9990 0 36899 GI 2 PET O22 OSL -0.340000 15.9990 0 36900 GI 2 PET C4 CTL2 -0.050000 12.0110 0 36901 GI 2 PET H41 HAL2 0.090000 1.0080 0 36902 GI 2 PET H42 HAL2 0.090000 1.0080 0 36903 GI 3 PET CD1 CAP -0.115000 12.0110 0 36904 GI 3 PET HD1 HP 0.115000 1.0080 0 36905 GI 3 PET CE1 CAP -0.115000 12.0110 0 36906 GI 3 PET HE1 HP 0.115000 1.0080 0 36907 GI 3 PET CD2 CAP -0.115000 12.0110 0 36908 GI 3 PET HD2 HP 0.115000 1.0080 0 36909 GI 3 PET CE2 CAP -0.115000 12.0110 0 36910 GI 3 PET HE2 HP 0.115000 1.0080 0 36911 GI 3 PET CG CAP 0.100000 12.0110 0 36912 GI 3 PET C1 CL 0.630000 12.0110 0 36913 GI 3 PET O11 OBL -0.520000 15.9990 0 36914 GI 3 PET O12 OSL -0.340000 15.9990 0 36915 GI 3 PET C3 CTL2 -0.050000 12.0110 0 36916 GI 3 PET H31 HAL2 0.090000 1.0080 0 36917 GI 3 PET H32 HAL2 0.090000 1.0080 0 36918 GI 3 PET CZ CAP 0.100000 12.0110 0 36919 GI 3 PET C2 CL 0.630000 12.0110 0 36920 GI 3 PET O21 OBL -0.520000 15.9990 0 36921 GI 3 PET O22 OSL -0.340000 15.9990 0 36922 GI 3 PET C4 CTL2 -0.050000 12.0110 0 36923 GI 3 PET H41 HAL2 0.090000 1.0080 0 36924 GI 3 PET H42 HAL2 0.090000 1.0080 0 36925 GI 4 PET CD1 CAP -0.115000 12.0110 0 36926 GI 4 PET HD1 HP 0.115000 1.0080 0 36927 GI 4 PET CE1 CAP -0.115000 12.0110 0 36928 GI 4 PET HE1 HP 0.115000 1.0080 0 36929 GI 4 PET CD2 CAP -0.115000 12.0110 0 36930 GI 4 PET HD2 HP 0.115000 1.0080 0 36931 GI 4 PET CE2 CAP -0.115000 12.0110 0 36932 GI 4 PET HE2 HP 0.115000 1.0080 0 36933 GI 4 PET CG CAP 0.100000 12.0110 0 36934 GI 4 PET C1 CL 0.630000 12.0110 0 36935 GI 4 PET O11 OBL -0.520000 15.9990 0 36936 GI 4 PET O12 OSL -0.340000 15.9990 0 36937 GI 4 PET C3 CTL2 -0.050000 12.0110 0 36938 GI 4 PET H31 HAL2 0.090000 1.0080 0 36939 GI 4 PET H32 HAL2 0.090000 1.0080 0 36940 GI 4 PET CZ CAP 0.100000 12.0110 0 36941 GI 4 PET C2 CL 0.630000 12.0110 0 36942 GI 4 PET O21 OBL -0.520000 15.9990 0 36943 GI 4 PET O22 OSL -0.340000 15.9990 0 36944 GI 4 PET C4 CTL2 -0.050000 12.0110 0 36945 GI 4 PET H41 HAL2 0.090000 1.0080 0 36946 GI 4 PET H42 HAL2 0.090000 1.0080 0 36947 GI 5 PET CD1 CAP -0.115000 12.0110 0 36948 GI 5 PET HD1 HP 0.115000 1.0080 0 36949 GI 5 PET CE1 CAP -0.115000 12.0110 0 36950 GI 5 PET HE1 HP 0.115000 1.0080 0 36951 GI 5 PET CD2 CAP -0.115000 12.0110 0 36952 GI 5 PET HD2 HP 0.115000 1.0080 0 36953 GI 5 PET CE2 CAP -0.115000 12.0110 0 36954 GI 5 PET HE2 HP 0.115000 1.0080 0 36955 GI 5 PET CG CAP 0.100000 12.0110 0 36956 GI 5 PET C1 CL 0.630000 12.0110 0 36957 GI 5 PET O11 OBL -0.520000 15.9990 0 36958 GI 5 PET O12 OSL -0.340000 15.9990 0 36959 GI 5 PET C3 CTL2 -0.050000 12.0110 0 36960 GI 5 PET H31 HAL2 0.090000 1.0080 0 36961 GI 5 PET H32 HAL2 0.090000 1.0080 0 36962 GI 5 PET CZ CAP 0.100000 12.0110 0 36963 GI 5 PET C2 CL 0.630000 12.0110 0 36964 GI 5 PET O21 OBL -0.520000 15.9990 0 36965 GI 5 PET O22 OSL -0.340000 15.9990 0 36966 GI 5 PET C4 CTL2 -0.050000 12.0110 0 36967 GI 5 PET H41 HAL2 0.090000 1.0080 0 36968 GI 5 PET H42 HAL2 0.090000 1.0080 0 36969 GI 6 PET CD1 CAP -0.115000 12.0110 0 36970 GI 6 PET HD1 HP 0.115000 1.0080 0 36971 GI 6 PET CE1 CAP -0.115000 12.0110 0 36972 GI 6 PET HE1 HP 0.115000 1.0080 0 36973 GI 6 PET CD2 CAP -0.115000 12.0110 0 36974 GI 6 PET HD2 HP 0.115000 1.0080 0 36975 GI 6 PET CE2 CAP -0.115000 12.0110 0 36976 GI 6 PET HE2 HP 0.115000 1.0080 0 36977 GI 6 PET CG CAP 0.100000 12.0110 0 36978 GI 6 PET C1 CL 0.630000 12.0110 0 36979 GI 6 PET O11 OBL -0.520000 15.9990 0 36980 GI 6 PET O12 OSL -0.340000 15.9990 0 36981 GI 6 PET C3 CTL2 -0.050000 12.0110 0 36982 GI 6 PET H31 HAL2 0.090000 1.0080 0 36983 GI 6 PET H32 HAL2 0.090000 1.0080 0 36984 GI 6 PET CZ CAP 0.100000 12.0110 0 36985 GI 6 PET C2 CL 0.630000 12.0110 0 36986 GI 6 PET O21 OBL -0.520000 15.9990 0 36987 GI 6 PET O22 OSL -0.340000 15.9990 0 36988 GI 6 PET C4 CTL2 -0.050000 12.0110 0 36989 GI 6 PET H41 HAL2 0.090000 1.0080 0 36990 GI 6 PET H42 HAL2 0.090000 1.0080 0 36991 GI 7 PET CD1 CAP -0.115000 12.0110 0 36992 GI 7 PET HD1 HP 0.115000 1.0080 0 36993 GI 7 PET CE1 CAP -0.115000 12.0110 0 36994 GI 7 PET HE1 HP 0.115000 1.0080 0 36995 GI 7 PET CD2 CAP -0.115000 12.0110 0 36996 GI 7 PET HD2 HP 0.115000 1.0080 0 36997 GI 7 PET CE2 CAP -0.115000 12.0110 0 36998 GI 7 PET HE2 HP 0.115000 1.0080 0 36999 GI 7 PET CG CAP 0.100000 12.0110 0 37000 GI 7 PET C1 CL 0.630000 12.0110 0 37001 GI 7 PET O11 OBL -0.520000 15.9990 0 37002 GI 7 PET O12 OSL -0.340000 15.9990 0 37003 GI 7 PET C3 CTL2 -0.050000 12.0110 0 37004 GI 7 PET H31 HAL2 0.090000 1.0080 0 37005 GI 7 PET H32 HAL2 0.090000 1.0080 0 37006 GI 7 PET CZ CAP 0.100000 12.0110 0 37007 GI 7 PET C2 CL 0.630000 12.0110 0 37008 GI 7 PET O21 OBL -0.520000 15.9990 0 37009 GI 7 PET O22 OSL -0.340000 15.9990 0 37010 GI 7 PET C4 CTL2 -0.050000 12.0110 0 37011 GI 7 PET H41 HAL2 0.090000 1.0080 0 37012 GI 7 PET H42 HAL2 0.090000 1.0080 0 37013 GI 8 PET CD1 CAP -0.115000 12.0110 0 37014 GI 8 PET HD1 HP 0.115000 1.0080 0 37015 GI 8 PET CE1 CAP -0.115000 12.0110 0 37016 GI 8 PET HE1 HP 0.115000 1.0080 0 37017 GI 8 PET CD2 CAP -0.115000 12.0110 0 37018 GI 8 PET HD2 HP 0.115000 1.0080 0 37019 GI 8 PET CE2 CAP -0.115000 12.0110 0 37020 GI 8 PET HE2 HP 0.115000 1.0080 0 37021 GI 8 PET CG CAP 0.100000 12.0110 0 37022 GI 8 PET C1 CL 0.630000 12.0110 0 37023 GI 8 PET O11 OBL -0.520000 15.9990 0 37024 GI 8 PET O12 OSL -0.340000 15.9990 0 37025 GI 8 PET C3 CTL2 -0.050000 12.0110 0 37026 GI 8 PET H31 HAL2 0.090000 1.0080 0 37027 GI 8 PET H32 HAL2 0.090000 1.0080 0 37028 GI 8 PET CZ CAP 0.100000 12.0110 0 37029 GI 8 PET C2 CL 0.630000 12.0110 0 37030 GI 8 PET O21 OBL -0.520000 15.9990 0 37031 GI 8 PET O22 OSL -0.340000 15.9990 0 37032 GI 8 PET C4 CTL2 -0.050000 12.0110 0 37033 GI 8 PET H41 HAL2 0.090000 1.0080 0 37034 GI 8 PET H42 HAL2 0.090000 1.0080 0 37035 GI 9 PET C1 CD 0.750000 12.0110 0 37036 GI 9 PET O11 OB -0.550000 15.9990 0 37037 GI 9 PET O12 OH1 -0.610000 15.9990 0 37038 GI 9 PET CG CAP -0.030000 12.0110 0 37039 GI 9 PET H12 H 0.440000 1.0080 0 37040 GI 9 PET CD1 CAP -0.115000 12.0110 0 37041 GI 9 PET HD1 HP 0.115000 1.0080 0 37042 GI 9 PET CE1 CAP -0.115000 12.0110 0 37043 GI 9 PET HE1 HP 0.115000 1.0080 0 37044 GI 9 PET CD2 CAP -0.115000 12.0110 0 37045 GI 9 PET HD2 HP 0.115000 1.0080 0 37046 GI 9 PET CE2 CAP -0.115000 12.0110 0 37047 GI 9 PET HE2 HP 0.115000 1.0080 0 37048 GI 9 PET CZ CAP 0.100000 12.0110 0 37049 GI 9 PET C2 CL 0.630000 12.0110 0 37050 GI 9 PET O21 OBL -0.520000 15.9990 0 37051 GI 9 PET O22 OSL -0.340000 15.9990 0 37052 GI 9 PET C4 CTL2 -0.050000 12.0110 0 37053 GI 9 PET H41 HAL2 0.090000 1.0080 0 37054 GI 9 PET H42 HAL2 0.090000 1.0080 0 37055 GJ 1 PET C2 CD 0.750000 12.0110 0 37056 GJ 1 PET O21 OB -0.550000 15.9990 0 37057 GJ 1 PET O22 OH1 -0.610000 15.9990 0 37058 GJ 1 PET CZ CAP -0.030000 12.0110 0 37059 GJ 1 PET H22 H 0.440000 1.0080 0 37060 GJ 1 PET CD1 CAP -0.115000 12.0110 0 37061 GJ 1 PET HD1 HP 0.115000 1.0080 0 37062 GJ 1 PET CE1 CAP -0.115000 12.0110 0 37063 GJ 1 PET HE1 HP 0.115000 1.0080 0 37064 GJ 1 PET CD2 CAP -0.115000 12.0110 0 37065 GJ 1 PET HD2 HP 0.115000 1.0080 0 37066 GJ 1 PET CE2 CAP -0.115000 12.0110 0 37067 GJ 1 PET HE2 HP 0.115000 1.0080 0 37068 GJ 1 PET CG CAP 0.100000 12.0110 0 37069 GJ 1 PET C1 CL 0.630000 12.0110 0 37070 GJ 1 PET O11 OBL -0.520000 15.9990 0 37071 GJ 1 PET O12 OSL -0.340000 15.9990 0 37072 GJ 1 PET C3 CTL2 -0.050000 12.0110 0 37073 GJ 1 PET H31 HAL2 0.090000 1.0080 0 37074 GJ 1 PET H32 HAL2 0.090000 1.0080 0 37075 GJ 2 PET CD1 CAP -0.115000 12.0110 0 37076 GJ 2 PET HD1 HP 0.115000 1.0080 0 37077 GJ 2 PET CE1 CAP -0.115000 12.0110 0 37078 GJ 2 PET HE1 HP 0.115000 1.0080 0 37079 GJ 2 PET CD2 CAP -0.115000 12.0110 0 37080 GJ 2 PET HD2 HP 0.115000 1.0080 0 37081 GJ 2 PET CE2 CAP -0.115000 12.0110 0 37082 GJ 2 PET HE2 HP 0.115000 1.0080 0 37083 GJ 2 PET CG CAP 0.100000 12.0110 0 37084 GJ 2 PET C1 CL 0.630000 12.0110 0 37085 GJ 2 PET O11 OBL -0.520000 15.9990 0 37086 GJ 2 PET O12 OSL -0.340000 15.9990 0 37087 GJ 2 PET C3 CTL2 -0.050000 12.0110 0 37088 GJ 2 PET H31 HAL2 0.090000 1.0080 0 37089 GJ 2 PET H32 HAL2 0.090000 1.0080 0 37090 GJ 2 PET CZ CAP 0.100000 12.0110 0 37091 GJ 2 PET C2 CL 0.630000 12.0110 0 37092 GJ 2 PET O21 OBL -0.520000 15.9990 0 37093 GJ 2 PET O22 OSL -0.340000 15.9990 0 37094 GJ 2 PET C4 CTL2 -0.050000 12.0110 0 37095 GJ 2 PET H41 HAL2 0.090000 1.0080 0 37096 GJ 2 PET H42 HAL2 0.090000 1.0080 0 37097 GJ 3 PET CD1 CAP -0.115000 12.0110 0 37098 GJ 3 PET HD1 HP 0.115000 1.0080 0 37099 GJ 3 PET CE1 CAP -0.115000 12.0110 0 37100 GJ 3 PET HE1 HP 0.115000 1.0080 0 37101 GJ 3 PET CD2 CAP -0.115000 12.0110 0 37102 GJ 3 PET HD2 HP 0.115000 1.0080 0 37103 GJ 3 PET CE2 CAP -0.115000 12.0110 0 37104 GJ 3 PET HE2 HP 0.115000 1.0080 0 37105 GJ 3 PET CG CAP 0.100000 12.0110 0 37106 GJ 3 PET C1 CL 0.630000 12.0110 0 37107 GJ 3 PET O11 OBL -0.520000 15.9990 0 37108 GJ 3 PET O12 OSL -0.340000 15.9990 0 37109 GJ 3 PET C3 CTL2 -0.050000 12.0110 0 37110 GJ 3 PET H31 HAL2 0.090000 1.0080 0 37111 GJ 3 PET H32 HAL2 0.090000 1.0080 0 37112 GJ 3 PET CZ CAP 0.100000 12.0110 0 37113 GJ 3 PET C2 CL 0.630000 12.0110 0 37114 GJ 3 PET O21 OBL -0.520000 15.9990 0 37115 GJ 3 PET O22 OSL -0.340000 15.9990 0 37116 GJ 3 PET C4 CTL2 -0.050000 12.0110 0 37117 GJ 3 PET H41 HAL2 0.090000 1.0080 0 37118 GJ 3 PET H42 HAL2 0.090000 1.0080 0 37119 GJ 4 PET CD1 CAP -0.115000 12.0110 0 37120 GJ 4 PET HD1 HP 0.115000 1.0080 0 37121 GJ 4 PET CE1 CAP -0.115000 12.0110 0 37122 GJ 4 PET HE1 HP 0.115000 1.0080 0 37123 GJ 4 PET CD2 CAP -0.115000 12.0110 0 37124 GJ 4 PET HD2 HP 0.115000 1.0080 0 37125 GJ 4 PET CE2 CAP -0.115000 12.0110 0 37126 GJ 4 PET HE2 HP 0.115000 1.0080 0 37127 GJ 4 PET CG CAP 0.100000 12.0110 0 37128 GJ 4 PET C1 CL 0.630000 12.0110 0 37129 GJ 4 PET O11 OBL -0.520000 15.9990 0 37130 GJ 4 PET O12 OSL -0.340000 15.9990 0 37131 GJ 4 PET C3 CTL2 -0.050000 12.0110 0 37132 GJ 4 PET H31 HAL2 0.090000 1.0080 0 37133 GJ 4 PET H32 HAL2 0.090000 1.0080 0 37134 GJ 4 PET CZ CAP 0.100000 12.0110 0 37135 GJ 4 PET C2 CL 0.630000 12.0110 0 37136 GJ 4 PET O21 OBL -0.520000 15.9990 0 37137 GJ 4 PET O22 OSL -0.340000 15.9990 0 37138 GJ 4 PET C4 CTL2 -0.050000 12.0110 0 37139 GJ 4 PET H41 HAL2 0.090000 1.0080 0 37140 GJ 4 PET H42 HAL2 0.090000 1.0080 0 37141 GJ 5 PET CD1 CAP -0.115000 12.0110 0 37142 GJ 5 PET HD1 HP 0.115000 1.0080 0 37143 GJ 5 PET CE1 CAP -0.115000 12.0110 0 37144 GJ 5 PET HE1 HP 0.115000 1.0080 0 37145 GJ 5 PET CD2 CAP -0.115000 12.0110 0 37146 GJ 5 PET HD2 HP 0.115000 1.0080 0 37147 GJ 5 PET CE2 CAP -0.115000 12.0110 0 37148 GJ 5 PET HE2 HP 0.115000 1.0080 0 37149 GJ 5 PET CG CAP 0.100000 12.0110 0 37150 GJ 5 PET C1 CL 0.630000 12.0110 0 37151 GJ 5 PET O11 OBL -0.520000 15.9990 0 37152 GJ 5 PET O12 OSL -0.340000 15.9990 0 37153 GJ 5 PET C3 CTL2 -0.050000 12.0110 0 37154 GJ 5 PET H31 HAL2 0.090000 1.0080 0 37155 GJ 5 PET H32 HAL2 0.090000 1.0080 0 37156 GJ 5 PET CZ CAP 0.100000 12.0110 0 37157 GJ 5 PET C2 CL 0.630000 12.0110 0 37158 GJ 5 PET O21 OBL -0.520000 15.9990 0 37159 GJ 5 PET O22 OSL -0.340000 15.9990 0 37160 GJ 5 PET C4 CTL2 -0.050000 12.0110 0 37161 GJ 5 PET H41 HAL2 0.090000 1.0080 0 37162 GJ 5 PET H42 HAL2 0.090000 1.0080 0 37163 GJ 6 PET CD1 CAP -0.115000 12.0110 0 37164 GJ 6 PET HD1 HP 0.115000 1.0080 0 37165 GJ 6 PET CE1 CAP -0.115000 12.0110 0 37166 GJ 6 PET HE1 HP 0.115000 1.0080 0 37167 GJ 6 PET CD2 CAP -0.115000 12.0110 0 37168 GJ 6 PET HD2 HP 0.115000 1.0080 0 37169 GJ 6 PET CE2 CAP -0.115000 12.0110 0 37170 GJ 6 PET HE2 HP 0.115000 1.0080 0 37171 GJ 6 PET CG CAP 0.100000 12.0110 0 37172 GJ 6 PET C1 CL 0.630000 12.0110 0 37173 GJ 6 PET O11 OBL -0.520000 15.9990 0 37174 GJ 6 PET O12 OSL -0.340000 15.9990 0 37175 GJ 6 PET C3 CTL2 -0.050000 12.0110 0 37176 GJ 6 PET H31 HAL2 0.090000 1.0080 0 37177 GJ 6 PET H32 HAL2 0.090000 1.0080 0 37178 GJ 6 PET CZ CAP 0.100000 12.0110 0 37179 GJ 6 PET C2 CL 0.630000 12.0110 0 37180 GJ 6 PET O21 OBL -0.520000 15.9990 0 37181 GJ 6 PET O22 OSL -0.340000 15.9990 0 37182 GJ 6 PET C4 CTL2 -0.050000 12.0110 0 37183 GJ 6 PET H41 HAL2 0.090000 1.0080 0 37184 GJ 6 PET H42 HAL2 0.090000 1.0080 0 37185 GJ 7 PET CD1 CAP -0.115000 12.0110 0 37186 GJ 7 PET HD1 HP 0.115000 1.0080 0 37187 GJ 7 PET CE1 CAP -0.115000 12.0110 0 37188 GJ 7 PET HE1 HP 0.115000 1.0080 0 37189 GJ 7 PET CD2 CAP -0.115000 12.0110 0 37190 GJ 7 PET HD2 HP 0.115000 1.0080 0 37191 GJ 7 PET CE2 CAP -0.115000 12.0110 0 37192 GJ 7 PET HE2 HP 0.115000 1.0080 0 37193 GJ 7 PET CG CAP 0.100000 12.0110 0 37194 GJ 7 PET C1 CL 0.630000 12.0110 0 37195 GJ 7 PET O11 OBL -0.520000 15.9990 0 37196 GJ 7 PET O12 OSL -0.340000 15.9990 0 37197 GJ 7 PET C3 CTL2 -0.050000 12.0110 0 37198 GJ 7 PET H31 HAL2 0.090000 1.0080 0 37199 GJ 7 PET H32 HAL2 0.090000 1.0080 0 37200 GJ 7 PET CZ CAP 0.100000 12.0110 0 37201 GJ 7 PET C2 CL 0.630000 12.0110 0 37202 GJ 7 PET O21 OBL -0.520000 15.9990 0 37203 GJ 7 PET O22 OSL -0.340000 15.9990 0 37204 GJ 7 PET C4 CTL2 -0.050000 12.0110 0 37205 GJ 7 PET H41 HAL2 0.090000 1.0080 0 37206 GJ 7 PET H42 HAL2 0.090000 1.0080 0 37207 GJ 8 PET CD1 CAP -0.115000 12.0110 0 37208 GJ 8 PET HD1 HP 0.115000 1.0080 0 37209 GJ 8 PET CE1 CAP -0.115000 12.0110 0 37210 GJ 8 PET HE1 HP 0.115000 1.0080 0 37211 GJ 8 PET CD2 CAP -0.115000 12.0110 0 37212 GJ 8 PET HD2 HP 0.115000 1.0080 0 37213 GJ 8 PET CE2 CAP -0.115000 12.0110 0 37214 GJ 8 PET HE2 HP 0.115000 1.0080 0 37215 GJ 8 PET CG CAP 0.100000 12.0110 0 37216 GJ 8 PET C1 CL 0.630000 12.0110 0 37217 GJ 8 PET O11 OBL -0.520000 15.9990 0 37218 GJ 8 PET O12 OSL -0.340000 15.9990 0 37219 GJ 8 PET C3 CTL2 -0.050000 12.0110 0 37220 GJ 8 PET H31 HAL2 0.090000 1.0080 0 37221 GJ 8 PET H32 HAL2 0.090000 1.0080 0 37222 GJ 8 PET CZ CAP 0.100000 12.0110 0 37223 GJ 8 PET C2 CL 0.630000 12.0110 0 37224 GJ 8 PET O21 OBL -0.520000 15.9990 0 37225 GJ 8 PET O22 OSL -0.340000 15.9990 0 37226 GJ 8 PET C4 CTL2 -0.050000 12.0110 0 37227 GJ 8 PET H41 HAL2 0.090000 1.0080 0 37228 GJ 8 PET H42 HAL2 0.090000 1.0080 0 37229 GJ 9 PET C1 CD 0.750000 12.0110 0 37230 GJ 9 PET O11 OB -0.550000 15.9990 0 37231 GJ 9 PET O12 OH1 -0.610000 15.9990 0 37232 GJ 9 PET CG CAP -0.030000 12.0110 0 37233 GJ 9 PET H12 H 0.440000 1.0080 0 37234 GJ 9 PET CD1 CAP -0.115000 12.0110 0 37235 GJ 9 PET HD1 HP 0.115000 1.0080 0 37236 GJ 9 PET CE1 CAP -0.115000 12.0110 0 37237 GJ 9 PET HE1 HP 0.115000 1.0080 0 37238 GJ 9 PET CD2 CAP -0.115000 12.0110 0 37239 GJ 9 PET HD2 HP 0.115000 1.0080 0 37240 GJ 9 PET CE2 CAP -0.115000 12.0110 0 37241 GJ 9 PET HE2 HP 0.115000 1.0080 0 37242 GJ 9 PET CZ CAP 0.100000 12.0110 0 37243 GJ 9 PET C2 CL 0.630000 12.0110 0 37244 GJ 9 PET O21 OBL -0.520000 15.9990 0 37245 GJ 9 PET O22 OSL -0.340000 15.9990 0 37246 GJ 9 PET C4 CTL2 -0.050000 12.0110 0 37247 GJ 9 PET H41 HAL2 0.090000 1.0080 0 37248 GJ 9 PET H42 HAL2 0.090000 1.0080 0 37249 GK 1 PET C2 CD 0.750000 12.0110 0 37250 GK 1 PET O21 OB -0.550000 15.9990 0 37251 GK 1 PET O22 OH1 -0.610000 15.9990 0 37252 GK 1 PET CZ CAP -0.030000 12.0110 0 37253 GK 1 PET H22 H 0.440000 1.0080 0 37254 GK 1 PET CD1 CAP -0.115000 12.0110 0 37255 GK 1 PET HD1 HP 0.115000 1.0080 0 37256 GK 1 PET CE1 CAP -0.115000 12.0110 0 37257 GK 1 PET HE1 HP 0.115000 1.0080 0 37258 GK 1 PET CD2 CAP -0.115000 12.0110 0 37259 GK 1 PET HD2 HP 0.115000 1.0080 0 37260 GK 1 PET CE2 CAP -0.115000 12.0110 0 37261 GK 1 PET HE2 HP 0.115000 1.0080 0 37262 GK 1 PET CG CAP 0.100000 12.0110 0 37263 GK 1 PET C1 CL 0.630000 12.0110 0 37264 GK 1 PET O11 OBL -0.520000 15.9990 0 37265 GK 1 PET O12 OSL -0.340000 15.9990 0 37266 GK 1 PET C3 CTL2 -0.050000 12.0110 0 37267 GK 1 PET H31 HAL2 0.090000 1.0080 0 37268 GK 1 PET H32 HAL2 0.090000 1.0080 0 37269 GK 2 PET CD1 CAP -0.115000 12.0110 0 37270 GK 2 PET HD1 HP 0.115000 1.0080 0 37271 GK 2 PET CE1 CAP -0.115000 12.0110 0 37272 GK 2 PET HE1 HP 0.115000 1.0080 0 37273 GK 2 PET CD2 CAP -0.115000 12.0110 0 37274 GK 2 PET HD2 HP 0.115000 1.0080 0 37275 GK 2 PET CE2 CAP -0.115000 12.0110 0 37276 GK 2 PET HE2 HP 0.115000 1.0080 0 37277 GK 2 PET CG CAP 0.100000 12.0110 0 37278 GK 2 PET C1 CL 0.630000 12.0110 0 37279 GK 2 PET O11 OBL -0.520000 15.9990 0 37280 GK 2 PET O12 OSL -0.340000 15.9990 0 37281 GK 2 PET C3 CTL2 -0.050000 12.0110 0 37282 GK 2 PET H31 HAL2 0.090000 1.0080 0 37283 GK 2 PET H32 HAL2 0.090000 1.0080 0 37284 GK 2 PET CZ CAP 0.100000 12.0110 0 37285 GK 2 PET C2 CL 0.630000 12.0110 0 37286 GK 2 PET O21 OBL -0.520000 15.9990 0 37287 GK 2 PET O22 OSL -0.340000 15.9990 0 37288 GK 2 PET C4 CTL2 -0.050000 12.0110 0 37289 GK 2 PET H41 HAL2 0.090000 1.0080 0 37290 GK 2 PET H42 HAL2 0.090000 1.0080 0 37291 GK 3 PET CD1 CAP -0.115000 12.0110 0 37292 GK 3 PET HD1 HP 0.115000 1.0080 0 37293 GK 3 PET CE1 CAP -0.115000 12.0110 0 37294 GK 3 PET HE1 HP 0.115000 1.0080 0 37295 GK 3 PET CD2 CAP -0.115000 12.0110 0 37296 GK 3 PET HD2 HP 0.115000 1.0080 0 37297 GK 3 PET CE2 CAP -0.115000 12.0110 0 37298 GK 3 PET HE2 HP 0.115000 1.0080 0 37299 GK 3 PET CG CAP 0.100000 12.0110 0 37300 GK 3 PET C1 CL 0.630000 12.0110 0 37301 GK 3 PET O11 OBL -0.520000 15.9990 0 37302 GK 3 PET O12 OSL -0.340000 15.9990 0 37303 GK 3 PET C3 CTL2 -0.050000 12.0110 0 37304 GK 3 PET H31 HAL2 0.090000 1.0080 0 37305 GK 3 PET H32 HAL2 0.090000 1.0080 0 37306 GK 3 PET CZ CAP 0.100000 12.0110 0 37307 GK 3 PET C2 CL 0.630000 12.0110 0 37308 GK 3 PET O21 OBL -0.520000 15.9990 0 37309 GK 3 PET O22 OSL -0.340000 15.9990 0 37310 GK 3 PET C4 CTL2 -0.050000 12.0110 0 37311 GK 3 PET H41 HAL2 0.090000 1.0080 0 37312 GK 3 PET H42 HAL2 0.090000 1.0080 0 37313 GK 4 PET CD1 CAP -0.115000 12.0110 0 37314 GK 4 PET HD1 HP 0.115000 1.0080 0 37315 GK 4 PET CE1 CAP -0.115000 12.0110 0 37316 GK 4 PET HE1 HP 0.115000 1.0080 0 37317 GK 4 PET CD2 CAP -0.115000 12.0110 0 37318 GK 4 PET HD2 HP 0.115000 1.0080 0 37319 GK 4 PET CE2 CAP -0.115000 12.0110 0 37320 GK 4 PET HE2 HP 0.115000 1.0080 0 37321 GK 4 PET CG CAP 0.100000 12.0110 0 37322 GK 4 PET C1 CL 0.630000 12.0110 0 37323 GK 4 PET O11 OBL -0.520000 15.9990 0 37324 GK 4 PET O12 OSL -0.340000 15.9990 0 37325 GK 4 PET C3 CTL2 -0.050000 12.0110 0 37326 GK 4 PET H31 HAL2 0.090000 1.0080 0 37327 GK 4 PET H32 HAL2 0.090000 1.0080 0 37328 GK 4 PET CZ CAP 0.100000 12.0110 0 37329 GK 4 PET C2 CL 0.630000 12.0110 0 37330 GK 4 PET O21 OBL -0.520000 15.9990 0 37331 GK 4 PET O22 OSL -0.340000 15.9990 0 37332 GK 4 PET C4 CTL2 -0.050000 12.0110 0 37333 GK 4 PET H41 HAL2 0.090000 1.0080 0 37334 GK 4 PET H42 HAL2 0.090000 1.0080 0 37335 GK 5 PET CD1 CAP -0.115000 12.0110 0 37336 GK 5 PET HD1 HP 0.115000 1.0080 0 37337 GK 5 PET CE1 CAP -0.115000 12.0110 0 37338 GK 5 PET HE1 HP 0.115000 1.0080 0 37339 GK 5 PET CD2 CAP -0.115000 12.0110 0 37340 GK 5 PET HD2 HP 0.115000 1.0080 0 37341 GK 5 PET CE2 CAP -0.115000 12.0110 0 37342 GK 5 PET HE2 HP 0.115000 1.0080 0 37343 GK 5 PET CG CAP 0.100000 12.0110 0 37344 GK 5 PET C1 CL 0.630000 12.0110 0 37345 GK 5 PET O11 OBL -0.520000 15.9990 0 37346 GK 5 PET O12 OSL -0.340000 15.9990 0 37347 GK 5 PET C3 CTL2 -0.050000 12.0110 0 37348 GK 5 PET H31 HAL2 0.090000 1.0080 0 37349 GK 5 PET H32 HAL2 0.090000 1.0080 0 37350 GK 5 PET CZ CAP 0.100000 12.0110 0 37351 GK 5 PET C2 CL 0.630000 12.0110 0 37352 GK 5 PET O21 OBL -0.520000 15.9990 0 37353 GK 5 PET O22 OSL -0.340000 15.9990 0 37354 GK 5 PET C4 CTL2 -0.050000 12.0110 0 37355 GK 5 PET H41 HAL2 0.090000 1.0080 0 37356 GK 5 PET H42 HAL2 0.090000 1.0080 0 37357 GK 6 PET CD1 CAP -0.115000 12.0110 0 37358 GK 6 PET HD1 HP 0.115000 1.0080 0 37359 GK 6 PET CE1 CAP -0.115000 12.0110 0 37360 GK 6 PET HE1 HP 0.115000 1.0080 0 37361 GK 6 PET CD2 CAP -0.115000 12.0110 0 37362 GK 6 PET HD2 HP 0.115000 1.0080 0 37363 GK 6 PET CE2 CAP -0.115000 12.0110 0 37364 GK 6 PET HE2 HP 0.115000 1.0080 0 37365 GK 6 PET CG CAP 0.100000 12.0110 0 37366 GK 6 PET C1 CL 0.630000 12.0110 0 37367 GK 6 PET O11 OBL -0.520000 15.9990 0 37368 GK 6 PET O12 OSL -0.340000 15.9990 0 37369 GK 6 PET C3 CTL2 -0.050000 12.0110 0 37370 GK 6 PET H31 HAL2 0.090000 1.0080 0 37371 GK 6 PET H32 HAL2 0.090000 1.0080 0 37372 GK 6 PET CZ CAP 0.100000 12.0110 0 37373 GK 6 PET C2 CL 0.630000 12.0110 0 37374 GK 6 PET O21 OBL -0.520000 15.9990 0 37375 GK 6 PET O22 OSL -0.340000 15.9990 0 37376 GK 6 PET C4 CTL2 -0.050000 12.0110 0 37377 GK 6 PET H41 HAL2 0.090000 1.0080 0 37378 GK 6 PET H42 HAL2 0.090000 1.0080 0 37379 GK 7 PET CD1 CAP -0.115000 12.0110 0 37380 GK 7 PET HD1 HP 0.115000 1.0080 0 37381 GK 7 PET CE1 CAP -0.115000 12.0110 0 37382 GK 7 PET HE1 HP 0.115000 1.0080 0 37383 GK 7 PET CD2 CAP -0.115000 12.0110 0 37384 GK 7 PET HD2 HP 0.115000 1.0080 0 37385 GK 7 PET CE2 CAP -0.115000 12.0110 0 37386 GK 7 PET HE2 HP 0.115000 1.0080 0 37387 GK 7 PET CG CAP 0.100000 12.0110 0 37388 GK 7 PET C1 CL 0.630000 12.0110 0 37389 GK 7 PET O11 OBL -0.520000 15.9990 0 37390 GK 7 PET O12 OSL -0.340000 15.9990 0 37391 GK 7 PET C3 CTL2 -0.050000 12.0110 0 37392 GK 7 PET H31 HAL2 0.090000 1.0080 0 37393 GK 7 PET H32 HAL2 0.090000 1.0080 0 37394 GK 7 PET CZ CAP 0.100000 12.0110 0 37395 GK 7 PET C2 CL 0.630000 12.0110 0 37396 GK 7 PET O21 OBL -0.520000 15.9990 0 37397 GK 7 PET O22 OSL -0.340000 15.9990 0 37398 GK 7 PET C4 CTL2 -0.050000 12.0110 0 37399 GK 7 PET H41 HAL2 0.090000 1.0080 0 37400 GK 7 PET H42 HAL2 0.090000 1.0080 0 37401 GK 8 PET CD1 CAP -0.115000 12.0110 0 37402 GK 8 PET HD1 HP 0.115000 1.0080 0 37403 GK 8 PET CE1 CAP -0.115000 12.0110 0 37404 GK 8 PET HE1 HP 0.115000 1.0080 0 37405 GK 8 PET CD2 CAP -0.115000 12.0110 0 37406 GK 8 PET HD2 HP 0.115000 1.0080 0 37407 GK 8 PET CE2 CAP -0.115000 12.0110 0 37408 GK 8 PET HE2 HP 0.115000 1.0080 0 37409 GK 8 PET CG CAP 0.100000 12.0110 0 37410 GK 8 PET C1 CL 0.630000 12.0110 0 37411 GK 8 PET O11 OBL -0.520000 15.9990 0 37412 GK 8 PET O12 OSL -0.340000 15.9990 0 37413 GK 8 PET C3 CTL2 -0.050000 12.0110 0 37414 GK 8 PET H31 HAL2 0.090000 1.0080 0 37415 GK 8 PET H32 HAL2 0.090000 1.0080 0 37416 GK 8 PET CZ CAP 0.100000 12.0110 0 37417 GK 8 PET C2 CL 0.630000 12.0110 0 37418 GK 8 PET O21 OBL -0.520000 15.9990 0 37419 GK 8 PET O22 OSL -0.340000 15.9990 0 37420 GK 8 PET C4 CTL2 -0.050000 12.0110 0 37421 GK 8 PET H41 HAL2 0.090000 1.0080 0 37422 GK 8 PET H42 HAL2 0.090000 1.0080 0 37423 GK 9 PET C1 CD 0.750000 12.0110 0 37424 GK 9 PET O11 OB -0.550000 15.9990 0 37425 GK 9 PET O12 OH1 -0.610000 15.9990 0 37426 GK 9 PET CG CAP -0.030000 12.0110 0 37427 GK 9 PET H12 H 0.440000 1.0080 0 37428 GK 9 PET CD1 CAP -0.115000 12.0110 0 37429 GK 9 PET HD1 HP 0.115000 1.0080 0 37430 GK 9 PET CE1 CAP -0.115000 12.0110 0 37431 GK 9 PET HE1 HP 0.115000 1.0080 0 37432 GK 9 PET CD2 CAP -0.115000 12.0110 0 37433 GK 9 PET HD2 HP 0.115000 1.0080 0 37434 GK 9 PET CE2 CAP -0.115000 12.0110 0 37435 GK 9 PET HE2 HP 0.115000 1.0080 0 37436 GK 9 PET CZ CAP 0.100000 12.0110 0 37437 GK 9 PET C2 CL 0.630000 12.0110 0 37438 GK 9 PET O21 OBL -0.520000 15.9990 0 37439 GK 9 PET O22 OSL -0.340000 15.9990 0 37440 GK 9 PET C4 CTL2 -0.050000 12.0110 0 37441 GK 9 PET H41 HAL2 0.090000 1.0080 0 37442 GK 9 PET H42 HAL2 0.090000 1.0080 0 37443 GL 1 PET C2 CD 0.750000 12.0110 0 37444 GL 1 PET O21 OB -0.550000 15.9990 0 37445 GL 1 PET O22 OH1 -0.610000 15.9990 0 37446 GL 1 PET CZ CAP -0.030000 12.0110 0 37447 GL 1 PET H22 H 0.440000 1.0080 0 37448 GL 1 PET CD1 CAP -0.115000 12.0110 0 37449 GL 1 PET HD1 HP 0.115000 1.0080 0 37450 GL 1 PET CE1 CAP -0.115000 12.0110 0 37451 GL 1 PET HE1 HP 0.115000 1.0080 0 37452 GL 1 PET CD2 CAP -0.115000 12.0110 0 37453 GL 1 PET HD2 HP 0.115000 1.0080 0 37454 GL 1 PET CE2 CAP -0.115000 12.0110 0 37455 GL 1 PET HE2 HP 0.115000 1.0080 0 37456 GL 1 PET CG CAP 0.100000 12.0110 0 37457 GL 1 PET C1 CL 0.630000 12.0110 0 37458 GL 1 PET O11 OBL -0.520000 15.9990 0 37459 GL 1 PET O12 OSL -0.340000 15.9990 0 37460 GL 1 PET C3 CTL2 -0.050000 12.0110 0 37461 GL 1 PET H31 HAL2 0.090000 1.0080 0 37462 GL 1 PET H32 HAL2 0.090000 1.0080 0 37463 GL 2 PET CD1 CAP -0.115000 12.0110 0 37464 GL 2 PET HD1 HP 0.115000 1.0080 0 37465 GL 2 PET CE1 CAP -0.115000 12.0110 0 37466 GL 2 PET HE1 HP 0.115000 1.0080 0 37467 GL 2 PET CD2 CAP -0.115000 12.0110 0 37468 GL 2 PET HD2 HP 0.115000 1.0080 0 37469 GL 2 PET CE2 CAP -0.115000 12.0110 0 37470 GL 2 PET HE2 HP 0.115000 1.0080 0 37471 GL 2 PET CG CAP 0.100000 12.0110 0 37472 GL 2 PET C1 CL 0.630000 12.0110 0 37473 GL 2 PET O11 OBL -0.520000 15.9990 0 37474 GL 2 PET O12 OSL -0.340000 15.9990 0 37475 GL 2 PET C3 CTL2 -0.050000 12.0110 0 37476 GL 2 PET H31 HAL2 0.090000 1.0080 0 37477 GL 2 PET H32 HAL2 0.090000 1.0080 0 37478 GL 2 PET CZ CAP 0.100000 12.0110 0 37479 GL 2 PET C2 CL 0.630000 12.0110 0 37480 GL 2 PET O21 OBL -0.520000 15.9990 0 37481 GL 2 PET O22 OSL -0.340000 15.9990 0 37482 GL 2 PET C4 CTL2 -0.050000 12.0110 0 37483 GL 2 PET H41 HAL2 0.090000 1.0080 0 37484 GL 2 PET H42 HAL2 0.090000 1.0080 0 37485 GL 3 PET CD1 CAP -0.115000 12.0110 0 37486 GL 3 PET HD1 HP 0.115000 1.0080 0 37487 GL 3 PET CE1 CAP -0.115000 12.0110 0 37488 GL 3 PET HE1 HP 0.115000 1.0080 0 37489 GL 3 PET CD2 CAP -0.115000 12.0110 0 37490 GL 3 PET HD2 HP 0.115000 1.0080 0 37491 GL 3 PET CE2 CAP -0.115000 12.0110 0 37492 GL 3 PET HE2 HP 0.115000 1.0080 0 37493 GL 3 PET CG CAP 0.100000 12.0110 0 37494 GL 3 PET C1 CL 0.630000 12.0110 0 37495 GL 3 PET O11 OBL -0.520000 15.9990 0 37496 GL 3 PET O12 OSL -0.340000 15.9990 0 37497 GL 3 PET C3 CTL2 -0.050000 12.0110 0 37498 GL 3 PET H31 HAL2 0.090000 1.0080 0 37499 GL 3 PET H32 HAL2 0.090000 1.0080 0 37500 GL 3 PET CZ CAP 0.100000 12.0110 0 37501 GL 3 PET C2 CL 0.630000 12.0110 0 37502 GL 3 PET O21 OBL -0.520000 15.9990 0 37503 GL 3 PET O22 OSL -0.340000 15.9990 0 37504 GL 3 PET C4 CTL2 -0.050000 12.0110 0 37505 GL 3 PET H41 HAL2 0.090000 1.0080 0 37506 GL 3 PET H42 HAL2 0.090000 1.0080 0 37507 GL 4 PET CD1 CAP -0.115000 12.0110 0 37508 GL 4 PET HD1 HP 0.115000 1.0080 0 37509 GL 4 PET CE1 CAP -0.115000 12.0110 0 37510 GL 4 PET HE1 HP 0.115000 1.0080 0 37511 GL 4 PET CD2 CAP -0.115000 12.0110 0 37512 GL 4 PET HD2 HP 0.115000 1.0080 0 37513 GL 4 PET CE2 CAP -0.115000 12.0110 0 37514 GL 4 PET HE2 HP 0.115000 1.0080 0 37515 GL 4 PET CG CAP 0.100000 12.0110 0 37516 GL 4 PET C1 CL 0.630000 12.0110 0 37517 GL 4 PET O11 OBL -0.520000 15.9990 0 37518 GL 4 PET O12 OSL -0.340000 15.9990 0 37519 GL 4 PET C3 CTL2 -0.050000 12.0110 0 37520 GL 4 PET H31 HAL2 0.090000 1.0080 0 37521 GL 4 PET H32 HAL2 0.090000 1.0080 0 37522 GL 4 PET CZ CAP 0.100000 12.0110 0 37523 GL 4 PET C2 CL 0.630000 12.0110 0 37524 GL 4 PET O21 OBL -0.520000 15.9990 0 37525 GL 4 PET O22 OSL -0.340000 15.9990 0 37526 GL 4 PET C4 CTL2 -0.050000 12.0110 0 37527 GL 4 PET H41 HAL2 0.090000 1.0080 0 37528 GL 4 PET H42 HAL2 0.090000 1.0080 0 37529 GL 5 PET CD1 CAP -0.115000 12.0110 0 37530 GL 5 PET HD1 HP 0.115000 1.0080 0 37531 GL 5 PET CE1 CAP -0.115000 12.0110 0 37532 GL 5 PET HE1 HP 0.115000 1.0080 0 37533 GL 5 PET CD2 CAP -0.115000 12.0110 0 37534 GL 5 PET HD2 HP 0.115000 1.0080 0 37535 GL 5 PET CE2 CAP -0.115000 12.0110 0 37536 GL 5 PET HE2 HP 0.115000 1.0080 0 37537 GL 5 PET CG CAP 0.100000 12.0110 0 37538 GL 5 PET C1 CL 0.630000 12.0110 0 37539 GL 5 PET O11 OBL -0.520000 15.9990 0 37540 GL 5 PET O12 OSL -0.340000 15.9990 0 37541 GL 5 PET C3 CTL2 -0.050000 12.0110 0 37542 GL 5 PET H31 HAL2 0.090000 1.0080 0 37543 GL 5 PET H32 HAL2 0.090000 1.0080 0 37544 GL 5 PET CZ CAP 0.100000 12.0110 0 37545 GL 5 PET C2 CL 0.630000 12.0110 0 37546 GL 5 PET O21 OBL -0.520000 15.9990 0 37547 GL 5 PET O22 OSL -0.340000 15.9990 0 37548 GL 5 PET C4 CTL2 -0.050000 12.0110 0 37549 GL 5 PET H41 HAL2 0.090000 1.0080 0 37550 GL 5 PET H42 HAL2 0.090000 1.0080 0 37551 GL 6 PET CD1 CAP -0.115000 12.0110 0 37552 GL 6 PET HD1 HP 0.115000 1.0080 0 37553 GL 6 PET CE1 CAP -0.115000 12.0110 0 37554 GL 6 PET HE1 HP 0.115000 1.0080 0 37555 GL 6 PET CD2 CAP -0.115000 12.0110 0 37556 GL 6 PET HD2 HP 0.115000 1.0080 0 37557 GL 6 PET CE2 CAP -0.115000 12.0110 0 37558 GL 6 PET HE2 HP 0.115000 1.0080 0 37559 GL 6 PET CG CAP 0.100000 12.0110 0 37560 GL 6 PET C1 CL 0.630000 12.0110 0 37561 GL 6 PET O11 OBL -0.520000 15.9990 0 37562 GL 6 PET O12 OSL -0.340000 15.9990 0 37563 GL 6 PET C3 CTL2 -0.050000 12.0110 0 37564 GL 6 PET H31 HAL2 0.090000 1.0080 0 37565 GL 6 PET H32 HAL2 0.090000 1.0080 0 37566 GL 6 PET CZ CAP 0.100000 12.0110 0 37567 GL 6 PET C2 CL 0.630000 12.0110 0 37568 GL 6 PET O21 OBL -0.520000 15.9990 0 37569 GL 6 PET O22 OSL -0.340000 15.9990 0 37570 GL 6 PET C4 CTL2 -0.050000 12.0110 0 37571 GL 6 PET H41 HAL2 0.090000 1.0080 0 37572 GL 6 PET H42 HAL2 0.090000 1.0080 0 37573 GL 7 PET CD1 CAP -0.115000 12.0110 0 37574 GL 7 PET HD1 HP 0.115000 1.0080 0 37575 GL 7 PET CE1 CAP -0.115000 12.0110 0 37576 GL 7 PET HE1 HP 0.115000 1.0080 0 37577 GL 7 PET CD2 CAP -0.115000 12.0110 0 37578 GL 7 PET HD2 HP 0.115000 1.0080 0 37579 GL 7 PET CE2 CAP -0.115000 12.0110 0 37580 GL 7 PET HE2 HP 0.115000 1.0080 0 37581 GL 7 PET CG CAP 0.100000 12.0110 0 37582 GL 7 PET C1 CL 0.630000 12.0110 0 37583 GL 7 PET O11 OBL -0.520000 15.9990 0 37584 GL 7 PET O12 OSL -0.340000 15.9990 0 37585 GL 7 PET C3 CTL2 -0.050000 12.0110 0 37586 GL 7 PET H31 HAL2 0.090000 1.0080 0 37587 GL 7 PET H32 HAL2 0.090000 1.0080 0 37588 GL 7 PET CZ CAP 0.100000 12.0110 0 37589 GL 7 PET C2 CL 0.630000 12.0110 0 37590 GL 7 PET O21 OBL -0.520000 15.9990 0 37591 GL 7 PET O22 OSL -0.340000 15.9990 0 37592 GL 7 PET C4 CTL2 -0.050000 12.0110 0 37593 GL 7 PET H41 HAL2 0.090000 1.0080 0 37594 GL 7 PET H42 HAL2 0.090000 1.0080 0 37595 GL 8 PET CD1 CAP -0.115000 12.0110 0 37596 GL 8 PET HD1 HP 0.115000 1.0080 0 37597 GL 8 PET CE1 CAP -0.115000 12.0110 0 37598 GL 8 PET HE1 HP 0.115000 1.0080 0 37599 GL 8 PET CD2 CAP -0.115000 12.0110 0 37600 GL 8 PET HD2 HP 0.115000 1.0080 0 37601 GL 8 PET CE2 CAP -0.115000 12.0110 0 37602 GL 8 PET HE2 HP 0.115000 1.0080 0 37603 GL 8 PET CG CAP 0.100000 12.0110 0 37604 GL 8 PET C1 CL 0.630000 12.0110 0 37605 GL 8 PET O11 OBL -0.520000 15.9990 0 37606 GL 8 PET O12 OSL -0.340000 15.9990 0 37607 GL 8 PET C3 CTL2 -0.050000 12.0110 0 37608 GL 8 PET H31 HAL2 0.090000 1.0080 0 37609 GL 8 PET H32 HAL2 0.090000 1.0080 0 37610 GL 8 PET CZ CAP 0.100000 12.0110 0 37611 GL 8 PET C2 CL 0.630000 12.0110 0 37612 GL 8 PET O21 OBL -0.520000 15.9990 0 37613 GL 8 PET O22 OSL -0.340000 15.9990 0 37614 GL 8 PET C4 CTL2 -0.050000 12.0110 0 37615 GL 8 PET H41 HAL2 0.090000 1.0080 0 37616 GL 8 PET H42 HAL2 0.090000 1.0080 0 37617 GL 9 PET C1 CD 0.750000 12.0110 0 37618 GL 9 PET O11 OB -0.550000 15.9990 0 37619 GL 9 PET O12 OH1 -0.610000 15.9990 0 37620 GL 9 PET CG CAP -0.030000 12.0110 0 37621 GL 9 PET H12 H 0.440000 1.0080 0 37622 GL 9 PET CD1 CAP -0.115000 12.0110 0 37623 GL 9 PET HD1 HP 0.115000 1.0080 0 37624 GL 9 PET CE1 CAP -0.115000 12.0110 0 37625 GL 9 PET HE1 HP 0.115000 1.0080 0 37626 GL 9 PET CD2 CAP -0.115000 12.0110 0 37627 GL 9 PET HD2 HP 0.115000 1.0080 0 37628 GL 9 PET CE2 CAP -0.115000 12.0110 0 37629 GL 9 PET HE2 HP 0.115000 1.0080 0 37630 GL 9 PET CZ CAP 0.100000 12.0110 0 37631 GL 9 PET C2 CL 0.630000 12.0110 0 37632 GL 9 PET O21 OBL -0.520000 15.9990 0 37633 GL 9 PET O22 OSL -0.340000 15.9990 0 37634 GL 9 PET C4 CTL2 -0.050000 12.0110 0 37635 GL 9 PET H41 HAL2 0.090000 1.0080 0 37636 GL 9 PET H42 HAL2 0.090000 1.0080 0 37637 GM 1 PET C2 CD 0.750000 12.0110 0 37638 GM 1 PET O21 OB -0.550000 15.9990 0 37639 GM 1 PET O22 OH1 -0.610000 15.9990 0 37640 GM 1 PET CZ CAP -0.030000 12.0110 0 37641 GM 1 PET H22 H 0.440000 1.0080 0 37642 GM 1 PET CD1 CAP -0.115000 12.0110 0 37643 GM 1 PET HD1 HP 0.115000 1.0080 0 37644 GM 1 PET CE1 CAP -0.115000 12.0110 0 37645 GM 1 PET HE1 HP 0.115000 1.0080 0 37646 GM 1 PET CD2 CAP -0.115000 12.0110 0 37647 GM 1 PET HD2 HP 0.115000 1.0080 0 37648 GM 1 PET CE2 CAP -0.115000 12.0110 0 37649 GM 1 PET HE2 HP 0.115000 1.0080 0 37650 GM 1 PET CG CAP 0.100000 12.0110 0 37651 GM 1 PET C1 CL 0.630000 12.0110 0 37652 GM 1 PET O11 OBL -0.520000 15.9990 0 37653 GM 1 PET O12 OSL -0.340000 15.9990 0 37654 GM 1 PET C3 CTL2 -0.050000 12.0110 0 37655 GM 1 PET H31 HAL2 0.090000 1.0080 0 37656 GM 1 PET H32 HAL2 0.090000 1.0080 0 37657 GM 2 PET CD1 CAP -0.115000 12.0110 0 37658 GM 2 PET HD1 HP 0.115000 1.0080 0 37659 GM 2 PET CE1 CAP -0.115000 12.0110 0 37660 GM 2 PET HE1 HP 0.115000 1.0080 0 37661 GM 2 PET CD2 CAP -0.115000 12.0110 0 37662 GM 2 PET HD2 HP 0.115000 1.0080 0 37663 GM 2 PET CE2 CAP -0.115000 12.0110 0 37664 GM 2 PET HE2 HP 0.115000 1.0080 0 37665 GM 2 PET CG CAP 0.100000 12.0110 0 37666 GM 2 PET C1 CL 0.630000 12.0110 0 37667 GM 2 PET O11 OBL -0.520000 15.9990 0 37668 GM 2 PET O12 OSL -0.340000 15.9990 0 37669 GM 2 PET C3 CTL2 -0.050000 12.0110 0 37670 GM 2 PET H31 HAL2 0.090000 1.0080 0 37671 GM 2 PET H32 HAL2 0.090000 1.0080 0 37672 GM 2 PET CZ CAP 0.100000 12.0110 0 37673 GM 2 PET C2 CL 0.630000 12.0110 0 37674 GM 2 PET O21 OBL -0.520000 15.9990 0 37675 GM 2 PET O22 OSL -0.340000 15.9990 0 37676 GM 2 PET C4 CTL2 -0.050000 12.0110 0 37677 GM 2 PET H41 HAL2 0.090000 1.0080 0 37678 GM 2 PET H42 HAL2 0.090000 1.0080 0 37679 GM 3 PET CD1 CAP -0.115000 12.0110 0 37680 GM 3 PET HD1 HP 0.115000 1.0080 0 37681 GM 3 PET CE1 CAP -0.115000 12.0110 0 37682 GM 3 PET HE1 HP 0.115000 1.0080 0 37683 GM 3 PET CD2 CAP -0.115000 12.0110 0 37684 GM 3 PET HD2 HP 0.115000 1.0080 0 37685 GM 3 PET CE2 CAP -0.115000 12.0110 0 37686 GM 3 PET HE2 HP 0.115000 1.0080 0 37687 GM 3 PET CG CAP 0.100000 12.0110 0 37688 GM 3 PET C1 CL 0.630000 12.0110 0 37689 GM 3 PET O11 OBL -0.520000 15.9990 0 37690 GM 3 PET O12 OSL -0.340000 15.9990 0 37691 GM 3 PET C3 CTL2 -0.050000 12.0110 0 37692 GM 3 PET H31 HAL2 0.090000 1.0080 0 37693 GM 3 PET H32 HAL2 0.090000 1.0080 0 37694 GM 3 PET CZ CAP 0.100000 12.0110 0 37695 GM 3 PET C2 CL 0.630000 12.0110 0 37696 GM 3 PET O21 OBL -0.520000 15.9990 0 37697 GM 3 PET O22 OSL -0.340000 15.9990 0 37698 GM 3 PET C4 CTL2 -0.050000 12.0110 0 37699 GM 3 PET H41 HAL2 0.090000 1.0080 0 37700 GM 3 PET H42 HAL2 0.090000 1.0080 0 37701 GM 4 PET CD1 CAP -0.115000 12.0110 0 37702 GM 4 PET HD1 HP 0.115000 1.0080 0 37703 GM 4 PET CE1 CAP -0.115000 12.0110 0 37704 GM 4 PET HE1 HP 0.115000 1.0080 0 37705 GM 4 PET CD2 CAP -0.115000 12.0110 0 37706 GM 4 PET HD2 HP 0.115000 1.0080 0 37707 GM 4 PET CE2 CAP -0.115000 12.0110 0 37708 GM 4 PET HE2 HP 0.115000 1.0080 0 37709 GM 4 PET CG CAP 0.100000 12.0110 0 37710 GM 4 PET C1 CL 0.630000 12.0110 0 37711 GM 4 PET O11 OBL -0.520000 15.9990 0 37712 GM 4 PET O12 OSL -0.340000 15.9990 0 37713 GM 4 PET C3 CTL2 -0.050000 12.0110 0 37714 GM 4 PET H31 HAL2 0.090000 1.0080 0 37715 GM 4 PET H32 HAL2 0.090000 1.0080 0 37716 GM 4 PET CZ CAP 0.100000 12.0110 0 37717 GM 4 PET C2 CL 0.630000 12.0110 0 37718 GM 4 PET O21 OBL -0.520000 15.9990 0 37719 GM 4 PET O22 OSL -0.340000 15.9990 0 37720 GM 4 PET C4 CTL2 -0.050000 12.0110 0 37721 GM 4 PET H41 HAL2 0.090000 1.0080 0 37722 GM 4 PET H42 HAL2 0.090000 1.0080 0 37723 GM 5 PET CD1 CAP -0.115000 12.0110 0 37724 GM 5 PET HD1 HP 0.115000 1.0080 0 37725 GM 5 PET CE1 CAP -0.115000 12.0110 0 37726 GM 5 PET HE1 HP 0.115000 1.0080 0 37727 GM 5 PET CD2 CAP -0.115000 12.0110 0 37728 GM 5 PET HD2 HP 0.115000 1.0080 0 37729 GM 5 PET CE2 CAP -0.115000 12.0110 0 37730 GM 5 PET HE2 HP 0.115000 1.0080 0 37731 GM 5 PET CG CAP 0.100000 12.0110 0 37732 GM 5 PET C1 CL 0.630000 12.0110 0 37733 GM 5 PET O11 OBL -0.520000 15.9990 0 37734 GM 5 PET O12 OSL -0.340000 15.9990 0 37735 GM 5 PET C3 CTL2 -0.050000 12.0110 0 37736 GM 5 PET H31 HAL2 0.090000 1.0080 0 37737 GM 5 PET H32 HAL2 0.090000 1.0080 0 37738 GM 5 PET CZ CAP 0.100000 12.0110 0 37739 GM 5 PET C2 CL 0.630000 12.0110 0 37740 GM 5 PET O21 OBL -0.520000 15.9990 0 37741 GM 5 PET O22 OSL -0.340000 15.9990 0 37742 GM 5 PET C4 CTL2 -0.050000 12.0110 0 37743 GM 5 PET H41 HAL2 0.090000 1.0080 0 37744 GM 5 PET H42 HAL2 0.090000 1.0080 0 37745 GM 6 PET CD1 CAP -0.115000 12.0110 0 37746 GM 6 PET HD1 HP 0.115000 1.0080 0 37747 GM 6 PET CE1 CAP -0.115000 12.0110 0 37748 GM 6 PET HE1 HP 0.115000 1.0080 0 37749 GM 6 PET CD2 CAP -0.115000 12.0110 0 37750 GM 6 PET HD2 HP 0.115000 1.0080 0 37751 GM 6 PET CE2 CAP -0.115000 12.0110 0 37752 GM 6 PET HE2 HP 0.115000 1.0080 0 37753 GM 6 PET CG CAP 0.100000 12.0110 0 37754 GM 6 PET C1 CL 0.630000 12.0110 0 37755 GM 6 PET O11 OBL -0.520000 15.9990 0 37756 GM 6 PET O12 OSL -0.340000 15.9990 0 37757 GM 6 PET C3 CTL2 -0.050000 12.0110 0 37758 GM 6 PET H31 HAL2 0.090000 1.0080 0 37759 GM 6 PET H32 HAL2 0.090000 1.0080 0 37760 GM 6 PET CZ CAP 0.100000 12.0110 0 37761 GM 6 PET C2 CL 0.630000 12.0110 0 37762 GM 6 PET O21 OBL -0.520000 15.9990 0 37763 GM 6 PET O22 OSL -0.340000 15.9990 0 37764 GM 6 PET C4 CTL2 -0.050000 12.0110 0 37765 GM 6 PET H41 HAL2 0.090000 1.0080 0 37766 GM 6 PET H42 HAL2 0.090000 1.0080 0 37767 GM 7 PET CD1 CAP -0.115000 12.0110 0 37768 GM 7 PET HD1 HP 0.115000 1.0080 0 37769 GM 7 PET CE1 CAP -0.115000 12.0110 0 37770 GM 7 PET HE1 HP 0.115000 1.0080 0 37771 GM 7 PET CD2 CAP -0.115000 12.0110 0 37772 GM 7 PET HD2 HP 0.115000 1.0080 0 37773 GM 7 PET CE2 CAP -0.115000 12.0110 0 37774 GM 7 PET HE2 HP 0.115000 1.0080 0 37775 GM 7 PET CG CAP 0.100000 12.0110 0 37776 GM 7 PET C1 CL 0.630000 12.0110 0 37777 GM 7 PET O11 OBL -0.520000 15.9990 0 37778 GM 7 PET O12 OSL -0.340000 15.9990 0 37779 GM 7 PET C3 CTL2 -0.050000 12.0110 0 37780 GM 7 PET H31 HAL2 0.090000 1.0080 0 37781 GM 7 PET H32 HAL2 0.090000 1.0080 0 37782 GM 7 PET CZ CAP 0.100000 12.0110 0 37783 GM 7 PET C2 CL 0.630000 12.0110 0 37784 GM 7 PET O21 OBL -0.520000 15.9990 0 37785 GM 7 PET O22 OSL -0.340000 15.9990 0 37786 GM 7 PET C4 CTL2 -0.050000 12.0110 0 37787 GM 7 PET H41 HAL2 0.090000 1.0080 0 37788 GM 7 PET H42 HAL2 0.090000 1.0080 0 37789 GM 8 PET CD1 CAP -0.115000 12.0110 0 37790 GM 8 PET HD1 HP 0.115000 1.0080 0 37791 GM 8 PET CE1 CAP -0.115000 12.0110 0 37792 GM 8 PET HE1 HP 0.115000 1.0080 0 37793 GM 8 PET CD2 CAP -0.115000 12.0110 0 37794 GM 8 PET HD2 HP 0.115000 1.0080 0 37795 GM 8 PET CE2 CAP -0.115000 12.0110 0 37796 GM 8 PET HE2 HP 0.115000 1.0080 0 37797 GM 8 PET CG CAP 0.100000 12.0110 0 37798 GM 8 PET C1 CL 0.630000 12.0110 0 37799 GM 8 PET O11 OBL -0.520000 15.9990 0 37800 GM 8 PET O12 OSL -0.340000 15.9990 0 37801 GM 8 PET C3 CTL2 -0.050000 12.0110 0 37802 GM 8 PET H31 HAL2 0.090000 1.0080 0 37803 GM 8 PET H32 HAL2 0.090000 1.0080 0 37804 GM 8 PET CZ CAP 0.100000 12.0110 0 37805 GM 8 PET C2 CL 0.630000 12.0110 0 37806 GM 8 PET O21 OBL -0.520000 15.9990 0 37807 GM 8 PET O22 OSL -0.340000 15.9990 0 37808 GM 8 PET C4 CTL2 -0.050000 12.0110 0 37809 GM 8 PET H41 HAL2 0.090000 1.0080 0 37810 GM 8 PET H42 HAL2 0.090000 1.0080 0 37811 GM 9 PET C1 CD 0.750000 12.0110 0 37812 GM 9 PET O11 OB -0.550000 15.9990 0 37813 GM 9 PET O12 OH1 -0.610000 15.9990 0 37814 GM 9 PET CG CAP -0.030000 12.0110 0 37815 GM 9 PET H12 H 0.440000 1.0080 0 37816 GM 9 PET CD1 CAP -0.115000 12.0110 0 37817 GM 9 PET HD1 HP 0.115000 1.0080 0 37818 GM 9 PET CE1 CAP -0.115000 12.0110 0 37819 GM 9 PET HE1 HP 0.115000 1.0080 0 37820 GM 9 PET CD2 CAP -0.115000 12.0110 0 37821 GM 9 PET HD2 HP 0.115000 1.0080 0 37822 GM 9 PET CE2 CAP -0.115000 12.0110 0 37823 GM 9 PET HE2 HP 0.115000 1.0080 0 37824 GM 9 PET CZ CAP 0.100000 12.0110 0 37825 GM 9 PET C2 CL 0.630000 12.0110 0 37826 GM 9 PET O21 OBL -0.520000 15.9990 0 37827 GM 9 PET O22 OSL -0.340000 15.9990 0 37828 GM 9 PET C4 CTL2 -0.050000 12.0110 0 37829 GM 9 PET H41 HAL2 0.090000 1.0080 0 37830 GM 9 PET H42 HAL2 0.090000 1.0080 0 37831 GN 1 PET C2 CD 0.750000 12.0110 0 37832 GN 1 PET O21 OB -0.550000 15.9990 0 37833 GN 1 PET O22 OH1 -0.610000 15.9990 0 37834 GN 1 PET CZ CAP -0.030000 12.0110 0 37835 GN 1 PET H22 H 0.440000 1.0080 0 37836 GN 1 PET CD1 CAP -0.115000 12.0110 0 37837 GN 1 PET HD1 HP 0.115000 1.0080 0 37838 GN 1 PET CE1 CAP -0.115000 12.0110 0 37839 GN 1 PET HE1 HP 0.115000 1.0080 0 37840 GN 1 PET CD2 CAP -0.115000 12.0110 0 37841 GN 1 PET HD2 HP 0.115000 1.0080 0 37842 GN 1 PET CE2 CAP -0.115000 12.0110 0 37843 GN 1 PET HE2 HP 0.115000 1.0080 0 37844 GN 1 PET CG CAP 0.100000 12.0110 0 37845 GN 1 PET C1 CL 0.630000 12.0110 0 37846 GN 1 PET O11 OBL -0.520000 15.9990 0 37847 GN 1 PET O12 OSL -0.340000 15.9990 0 37848 GN 1 PET C3 CTL2 -0.050000 12.0110 0 37849 GN 1 PET H31 HAL2 0.090000 1.0080 0 37850 GN 1 PET H32 HAL2 0.090000 1.0080 0 37851 GN 2 PET CD1 CAP -0.115000 12.0110 0 37852 GN 2 PET HD1 HP 0.115000 1.0080 0 37853 GN 2 PET CE1 CAP -0.115000 12.0110 0 37854 GN 2 PET HE1 HP 0.115000 1.0080 0 37855 GN 2 PET CD2 CAP -0.115000 12.0110 0 37856 GN 2 PET HD2 HP 0.115000 1.0080 0 37857 GN 2 PET CE2 CAP -0.115000 12.0110 0 37858 GN 2 PET HE2 HP 0.115000 1.0080 0 37859 GN 2 PET CG CAP 0.100000 12.0110 0 37860 GN 2 PET C1 CL 0.630000 12.0110 0 37861 GN 2 PET O11 OBL -0.520000 15.9990 0 37862 GN 2 PET O12 OSL -0.340000 15.9990 0 37863 GN 2 PET C3 CTL2 -0.050000 12.0110 0 37864 GN 2 PET H31 HAL2 0.090000 1.0080 0 37865 GN 2 PET H32 HAL2 0.090000 1.0080 0 37866 GN 2 PET CZ CAP 0.100000 12.0110 0 37867 GN 2 PET C2 CL 0.630000 12.0110 0 37868 GN 2 PET O21 OBL -0.520000 15.9990 0 37869 GN 2 PET O22 OSL -0.340000 15.9990 0 37870 GN 2 PET C4 CTL2 -0.050000 12.0110 0 37871 GN 2 PET H41 HAL2 0.090000 1.0080 0 37872 GN 2 PET H42 HAL2 0.090000 1.0080 0 37873 GN 3 PET CD1 CAP -0.115000 12.0110 0 37874 GN 3 PET HD1 HP 0.115000 1.0080 0 37875 GN 3 PET CE1 CAP -0.115000 12.0110 0 37876 GN 3 PET HE1 HP 0.115000 1.0080 0 37877 GN 3 PET CD2 CAP -0.115000 12.0110 0 37878 GN 3 PET HD2 HP 0.115000 1.0080 0 37879 GN 3 PET CE2 CAP -0.115000 12.0110 0 37880 GN 3 PET HE2 HP 0.115000 1.0080 0 37881 GN 3 PET CG CAP 0.100000 12.0110 0 37882 GN 3 PET C1 CL 0.630000 12.0110 0 37883 GN 3 PET O11 OBL -0.520000 15.9990 0 37884 GN 3 PET O12 OSL -0.340000 15.9990 0 37885 GN 3 PET C3 CTL2 -0.050000 12.0110 0 37886 GN 3 PET H31 HAL2 0.090000 1.0080 0 37887 GN 3 PET H32 HAL2 0.090000 1.0080 0 37888 GN 3 PET CZ CAP 0.100000 12.0110 0 37889 GN 3 PET C2 CL 0.630000 12.0110 0 37890 GN 3 PET O21 OBL -0.520000 15.9990 0 37891 GN 3 PET O22 OSL -0.340000 15.9990 0 37892 GN 3 PET C4 CTL2 -0.050000 12.0110 0 37893 GN 3 PET H41 HAL2 0.090000 1.0080 0 37894 GN 3 PET H42 HAL2 0.090000 1.0080 0 37895 GN 4 PET CD1 CAP -0.115000 12.0110 0 37896 GN 4 PET HD1 HP 0.115000 1.0080 0 37897 GN 4 PET CE1 CAP -0.115000 12.0110 0 37898 GN 4 PET HE1 HP 0.115000 1.0080 0 37899 GN 4 PET CD2 CAP -0.115000 12.0110 0 37900 GN 4 PET HD2 HP 0.115000 1.0080 0 37901 GN 4 PET CE2 CAP -0.115000 12.0110 0 37902 GN 4 PET HE2 HP 0.115000 1.0080 0 37903 GN 4 PET CG CAP 0.100000 12.0110 0 37904 GN 4 PET C1 CL 0.630000 12.0110 0 37905 GN 4 PET O11 OBL -0.520000 15.9990 0 37906 GN 4 PET O12 OSL -0.340000 15.9990 0 37907 GN 4 PET C3 CTL2 -0.050000 12.0110 0 37908 GN 4 PET H31 HAL2 0.090000 1.0080 0 37909 GN 4 PET H32 HAL2 0.090000 1.0080 0 37910 GN 4 PET CZ CAP 0.100000 12.0110 0 37911 GN 4 PET C2 CL 0.630000 12.0110 0 37912 GN 4 PET O21 OBL -0.520000 15.9990 0 37913 GN 4 PET O22 OSL -0.340000 15.9990 0 37914 GN 4 PET C4 CTL2 -0.050000 12.0110 0 37915 GN 4 PET H41 HAL2 0.090000 1.0080 0 37916 GN 4 PET H42 HAL2 0.090000 1.0080 0 37917 GN 5 PET CD1 CAP -0.115000 12.0110 0 37918 GN 5 PET HD1 HP 0.115000 1.0080 0 37919 GN 5 PET CE1 CAP -0.115000 12.0110 0 37920 GN 5 PET HE1 HP 0.115000 1.0080 0 37921 GN 5 PET CD2 CAP -0.115000 12.0110 0 37922 GN 5 PET HD2 HP 0.115000 1.0080 0 37923 GN 5 PET CE2 CAP -0.115000 12.0110 0 37924 GN 5 PET HE2 HP 0.115000 1.0080 0 37925 GN 5 PET CG CAP 0.100000 12.0110 0 37926 GN 5 PET C1 CL 0.630000 12.0110 0 37927 GN 5 PET O11 OBL -0.520000 15.9990 0 37928 GN 5 PET O12 OSL -0.340000 15.9990 0 37929 GN 5 PET C3 CTL2 -0.050000 12.0110 0 37930 GN 5 PET H31 HAL2 0.090000 1.0080 0 37931 GN 5 PET H32 HAL2 0.090000 1.0080 0 37932 GN 5 PET CZ CAP 0.100000 12.0110 0 37933 GN 5 PET C2 CL 0.630000 12.0110 0 37934 GN 5 PET O21 OBL -0.520000 15.9990 0 37935 GN 5 PET O22 OSL -0.340000 15.9990 0 37936 GN 5 PET C4 CTL2 -0.050000 12.0110 0 37937 GN 5 PET H41 HAL2 0.090000 1.0080 0 37938 GN 5 PET H42 HAL2 0.090000 1.0080 0 37939 GN 6 PET CD1 CAP -0.115000 12.0110 0 37940 GN 6 PET HD1 HP 0.115000 1.0080 0 37941 GN 6 PET CE1 CAP -0.115000 12.0110 0 37942 GN 6 PET HE1 HP 0.115000 1.0080 0 37943 GN 6 PET CD2 CAP -0.115000 12.0110 0 37944 GN 6 PET HD2 HP 0.115000 1.0080 0 37945 GN 6 PET CE2 CAP -0.115000 12.0110 0 37946 GN 6 PET HE2 HP 0.115000 1.0080 0 37947 GN 6 PET CG CAP 0.100000 12.0110 0 37948 GN 6 PET C1 CL 0.630000 12.0110 0 37949 GN 6 PET O11 OBL -0.520000 15.9990 0 37950 GN 6 PET O12 OSL -0.340000 15.9990 0 37951 GN 6 PET C3 CTL2 -0.050000 12.0110 0 37952 GN 6 PET H31 HAL2 0.090000 1.0080 0 37953 GN 6 PET H32 HAL2 0.090000 1.0080 0 37954 GN 6 PET CZ CAP 0.100000 12.0110 0 37955 GN 6 PET C2 CL 0.630000 12.0110 0 37956 GN 6 PET O21 OBL -0.520000 15.9990 0 37957 GN 6 PET O22 OSL -0.340000 15.9990 0 37958 GN 6 PET C4 CTL2 -0.050000 12.0110 0 37959 GN 6 PET H41 HAL2 0.090000 1.0080 0 37960 GN 6 PET H42 HAL2 0.090000 1.0080 0 37961 GN 7 PET CD1 CAP -0.115000 12.0110 0 37962 GN 7 PET HD1 HP 0.115000 1.0080 0 37963 GN 7 PET CE1 CAP -0.115000 12.0110 0 37964 GN 7 PET HE1 HP 0.115000 1.0080 0 37965 GN 7 PET CD2 CAP -0.115000 12.0110 0 37966 GN 7 PET HD2 HP 0.115000 1.0080 0 37967 GN 7 PET CE2 CAP -0.115000 12.0110 0 37968 GN 7 PET HE2 HP 0.115000 1.0080 0 37969 GN 7 PET CG CAP 0.100000 12.0110 0 37970 GN 7 PET C1 CL 0.630000 12.0110 0 37971 GN 7 PET O11 OBL -0.520000 15.9990 0 37972 GN 7 PET O12 OSL -0.340000 15.9990 0 37973 GN 7 PET C3 CTL2 -0.050000 12.0110 0 37974 GN 7 PET H31 HAL2 0.090000 1.0080 0 37975 GN 7 PET H32 HAL2 0.090000 1.0080 0 37976 GN 7 PET CZ CAP 0.100000 12.0110 0 37977 GN 7 PET C2 CL 0.630000 12.0110 0 37978 GN 7 PET O21 OBL -0.520000 15.9990 0 37979 GN 7 PET O22 OSL -0.340000 15.9990 0 37980 GN 7 PET C4 CTL2 -0.050000 12.0110 0 37981 GN 7 PET H41 HAL2 0.090000 1.0080 0 37982 GN 7 PET H42 HAL2 0.090000 1.0080 0 37983 GN 8 PET CD1 CAP -0.115000 12.0110 0 37984 GN 8 PET HD1 HP 0.115000 1.0080 0 37985 GN 8 PET CE1 CAP -0.115000 12.0110 0 37986 GN 8 PET HE1 HP 0.115000 1.0080 0 37987 GN 8 PET CD2 CAP -0.115000 12.0110 0 37988 GN 8 PET HD2 HP 0.115000 1.0080 0 37989 GN 8 PET CE2 CAP -0.115000 12.0110 0 37990 GN 8 PET HE2 HP 0.115000 1.0080 0 37991 GN 8 PET CG CAP 0.100000 12.0110 0 37992 GN 8 PET C1 CL 0.630000 12.0110 0 37993 GN 8 PET O11 OBL -0.520000 15.9990 0 37994 GN 8 PET O12 OSL -0.340000 15.9990 0 37995 GN 8 PET C3 CTL2 -0.050000 12.0110 0 37996 GN 8 PET H31 HAL2 0.090000 1.0080 0 37997 GN 8 PET H32 HAL2 0.090000 1.0080 0 37998 GN 8 PET CZ CAP 0.100000 12.0110 0 37999 GN 8 PET C2 CL 0.630000 12.0110 0 38000 GN 8 PET O21 OBL -0.520000 15.9990 0 38001 GN 8 PET O22 OSL -0.340000 15.9990 0 38002 GN 8 PET C4 CTL2 -0.050000 12.0110 0 38003 GN 8 PET H41 HAL2 0.090000 1.0080 0 38004 GN 8 PET H42 HAL2 0.090000 1.0080 0 38005 GN 9 PET C1 CD 0.750000 12.0110 0 38006 GN 9 PET O11 OB -0.550000 15.9990 0 38007 GN 9 PET O12 OH1 -0.610000 15.9990 0 38008 GN 9 PET CG CAP -0.030000 12.0110 0 38009 GN 9 PET H12 H 0.440000 1.0080 0 38010 GN 9 PET CD1 CAP -0.115000 12.0110 0 38011 GN 9 PET HD1 HP 0.115000 1.0080 0 38012 GN 9 PET CE1 CAP -0.115000 12.0110 0 38013 GN 9 PET HE1 HP 0.115000 1.0080 0 38014 GN 9 PET CD2 CAP -0.115000 12.0110 0 38015 GN 9 PET HD2 HP 0.115000 1.0080 0 38016 GN 9 PET CE2 CAP -0.115000 12.0110 0 38017 GN 9 PET HE2 HP 0.115000 1.0080 0 38018 GN 9 PET CZ CAP 0.100000 12.0110 0 38019 GN 9 PET C2 CL 0.630000 12.0110 0 38020 GN 9 PET O21 OBL -0.520000 15.9990 0 38021 GN 9 PET O22 OSL -0.340000 15.9990 0 38022 GN 9 PET C4 CTL2 -0.050000 12.0110 0 38023 GN 9 PET H41 HAL2 0.090000 1.0080 0 38024 GN 9 PET H42 HAL2 0.090000 1.0080 0 38025 GO 1 PET C2 CD 0.750000 12.0110 0 38026 GO 1 PET O21 OB -0.550000 15.9990 0 38027 GO 1 PET O22 OH1 -0.610000 15.9990 0 38028 GO 1 PET CZ CAP -0.030000 12.0110 0 38029 GO 1 PET H22 H 0.440000 1.0080 0 38030 GO 1 PET CD1 CAP -0.115000 12.0110 0 38031 GO 1 PET HD1 HP 0.115000 1.0080 0 38032 GO 1 PET CE1 CAP -0.115000 12.0110 0 38033 GO 1 PET HE1 HP 0.115000 1.0080 0 38034 GO 1 PET CD2 CAP -0.115000 12.0110 0 38035 GO 1 PET HD2 HP 0.115000 1.0080 0 38036 GO 1 PET CE2 CAP -0.115000 12.0110 0 38037 GO 1 PET HE2 HP 0.115000 1.0080 0 38038 GO 1 PET CG CAP 0.100000 12.0110 0 38039 GO 1 PET C1 CL 0.630000 12.0110 0 38040 GO 1 PET O11 OBL -0.520000 15.9990 0 38041 GO 1 PET O12 OSL -0.340000 15.9990 0 38042 GO 1 PET C3 CTL2 -0.050000 12.0110 0 38043 GO 1 PET H31 HAL2 0.090000 1.0080 0 38044 GO 1 PET H32 HAL2 0.090000 1.0080 0 38045 GO 2 PET CD1 CAP -0.115000 12.0110 0 38046 GO 2 PET HD1 HP 0.115000 1.0080 0 38047 GO 2 PET CE1 CAP -0.115000 12.0110 0 38048 GO 2 PET HE1 HP 0.115000 1.0080 0 38049 GO 2 PET CD2 CAP -0.115000 12.0110 0 38050 GO 2 PET HD2 HP 0.115000 1.0080 0 38051 GO 2 PET CE2 CAP -0.115000 12.0110 0 38052 GO 2 PET HE2 HP 0.115000 1.0080 0 38053 GO 2 PET CG CAP 0.100000 12.0110 0 38054 GO 2 PET C1 CL 0.630000 12.0110 0 38055 GO 2 PET O11 OBL -0.520000 15.9990 0 38056 GO 2 PET O12 OSL -0.340000 15.9990 0 38057 GO 2 PET C3 CTL2 -0.050000 12.0110 0 38058 GO 2 PET H31 HAL2 0.090000 1.0080 0 38059 GO 2 PET H32 HAL2 0.090000 1.0080 0 38060 GO 2 PET CZ CAP 0.100000 12.0110 0 38061 GO 2 PET C2 CL 0.630000 12.0110 0 38062 GO 2 PET O21 OBL -0.520000 15.9990 0 38063 GO 2 PET O22 OSL -0.340000 15.9990 0 38064 GO 2 PET C4 CTL2 -0.050000 12.0110 0 38065 GO 2 PET H41 HAL2 0.090000 1.0080 0 38066 GO 2 PET H42 HAL2 0.090000 1.0080 0 38067 GO 3 PET CD1 CAP -0.115000 12.0110 0 38068 GO 3 PET HD1 HP 0.115000 1.0080 0 38069 GO 3 PET CE1 CAP -0.115000 12.0110 0 38070 GO 3 PET HE1 HP 0.115000 1.0080 0 38071 GO 3 PET CD2 CAP -0.115000 12.0110 0 38072 GO 3 PET HD2 HP 0.115000 1.0080 0 38073 GO 3 PET CE2 CAP -0.115000 12.0110 0 38074 GO 3 PET HE2 HP 0.115000 1.0080 0 38075 GO 3 PET CG CAP 0.100000 12.0110 0 38076 GO 3 PET C1 CL 0.630000 12.0110 0 38077 GO 3 PET O11 OBL -0.520000 15.9990 0 38078 GO 3 PET O12 OSL -0.340000 15.9990 0 38079 GO 3 PET C3 CTL2 -0.050000 12.0110 0 38080 GO 3 PET H31 HAL2 0.090000 1.0080 0 38081 GO 3 PET H32 HAL2 0.090000 1.0080 0 38082 GO 3 PET CZ CAP 0.100000 12.0110 0 38083 GO 3 PET C2 CL 0.630000 12.0110 0 38084 GO 3 PET O21 OBL -0.520000 15.9990 0 38085 GO 3 PET O22 OSL -0.340000 15.9990 0 38086 GO 3 PET C4 CTL2 -0.050000 12.0110 0 38087 GO 3 PET H41 HAL2 0.090000 1.0080 0 38088 GO 3 PET H42 HAL2 0.090000 1.0080 0 38089 GO 4 PET CD1 CAP -0.115000 12.0110 0 38090 GO 4 PET HD1 HP 0.115000 1.0080 0 38091 GO 4 PET CE1 CAP -0.115000 12.0110 0 38092 GO 4 PET HE1 HP 0.115000 1.0080 0 38093 GO 4 PET CD2 CAP -0.115000 12.0110 0 38094 GO 4 PET HD2 HP 0.115000 1.0080 0 38095 GO 4 PET CE2 CAP -0.115000 12.0110 0 38096 GO 4 PET HE2 HP 0.115000 1.0080 0 38097 GO 4 PET CG CAP 0.100000 12.0110 0 38098 GO 4 PET C1 CL 0.630000 12.0110 0 38099 GO 4 PET O11 OBL -0.520000 15.9990 0 38100 GO 4 PET O12 OSL -0.340000 15.9990 0 38101 GO 4 PET C3 CTL2 -0.050000 12.0110 0 38102 GO 4 PET H31 HAL2 0.090000 1.0080 0 38103 GO 4 PET H32 HAL2 0.090000 1.0080 0 38104 GO 4 PET CZ CAP 0.100000 12.0110 0 38105 GO 4 PET C2 CL 0.630000 12.0110 0 38106 GO 4 PET O21 OBL -0.520000 15.9990 0 38107 GO 4 PET O22 OSL -0.340000 15.9990 0 38108 GO 4 PET C4 CTL2 -0.050000 12.0110 0 38109 GO 4 PET H41 HAL2 0.090000 1.0080 0 38110 GO 4 PET H42 HAL2 0.090000 1.0080 0 38111 GO 5 PET CD1 CAP -0.115000 12.0110 0 38112 GO 5 PET HD1 HP 0.115000 1.0080 0 38113 GO 5 PET CE1 CAP -0.115000 12.0110 0 38114 GO 5 PET HE1 HP 0.115000 1.0080 0 38115 GO 5 PET CD2 CAP -0.115000 12.0110 0 38116 GO 5 PET HD2 HP 0.115000 1.0080 0 38117 GO 5 PET CE2 CAP -0.115000 12.0110 0 38118 GO 5 PET HE2 HP 0.115000 1.0080 0 38119 GO 5 PET CG CAP 0.100000 12.0110 0 38120 GO 5 PET C1 CL 0.630000 12.0110 0 38121 GO 5 PET O11 OBL -0.520000 15.9990 0 38122 GO 5 PET O12 OSL -0.340000 15.9990 0 38123 GO 5 PET C3 CTL2 -0.050000 12.0110 0 38124 GO 5 PET H31 HAL2 0.090000 1.0080 0 38125 GO 5 PET H32 HAL2 0.090000 1.0080 0 38126 GO 5 PET CZ CAP 0.100000 12.0110 0 38127 GO 5 PET C2 CL 0.630000 12.0110 0 38128 GO 5 PET O21 OBL -0.520000 15.9990 0 38129 GO 5 PET O22 OSL -0.340000 15.9990 0 38130 GO 5 PET C4 CTL2 -0.050000 12.0110 0 38131 GO 5 PET H41 HAL2 0.090000 1.0080 0 38132 GO 5 PET H42 HAL2 0.090000 1.0080 0 38133 GO 6 PET CD1 CAP -0.115000 12.0110 0 38134 GO 6 PET HD1 HP 0.115000 1.0080 0 38135 GO 6 PET CE1 CAP -0.115000 12.0110 0 38136 GO 6 PET HE1 HP 0.115000 1.0080 0 38137 GO 6 PET CD2 CAP -0.115000 12.0110 0 38138 GO 6 PET HD2 HP 0.115000 1.0080 0 38139 GO 6 PET CE2 CAP -0.115000 12.0110 0 38140 GO 6 PET HE2 HP 0.115000 1.0080 0 38141 GO 6 PET CG CAP 0.100000 12.0110 0 38142 GO 6 PET C1 CL 0.630000 12.0110 0 38143 GO 6 PET O11 OBL -0.520000 15.9990 0 38144 GO 6 PET O12 OSL -0.340000 15.9990 0 38145 GO 6 PET C3 CTL2 -0.050000 12.0110 0 38146 GO 6 PET H31 HAL2 0.090000 1.0080 0 38147 GO 6 PET H32 HAL2 0.090000 1.0080 0 38148 GO 6 PET CZ CAP 0.100000 12.0110 0 38149 GO 6 PET C2 CL 0.630000 12.0110 0 38150 GO 6 PET O21 OBL -0.520000 15.9990 0 38151 GO 6 PET O22 OSL -0.340000 15.9990 0 38152 GO 6 PET C4 CTL2 -0.050000 12.0110 0 38153 GO 6 PET H41 HAL2 0.090000 1.0080 0 38154 GO 6 PET H42 HAL2 0.090000 1.0080 0 38155 GO 7 PET CD1 CAP -0.115000 12.0110 0 38156 GO 7 PET HD1 HP 0.115000 1.0080 0 38157 GO 7 PET CE1 CAP -0.115000 12.0110 0 38158 GO 7 PET HE1 HP 0.115000 1.0080 0 38159 GO 7 PET CD2 CAP -0.115000 12.0110 0 38160 GO 7 PET HD2 HP 0.115000 1.0080 0 38161 GO 7 PET CE2 CAP -0.115000 12.0110 0 38162 GO 7 PET HE2 HP 0.115000 1.0080 0 38163 GO 7 PET CG CAP 0.100000 12.0110 0 38164 GO 7 PET C1 CL 0.630000 12.0110 0 38165 GO 7 PET O11 OBL -0.520000 15.9990 0 38166 GO 7 PET O12 OSL -0.340000 15.9990 0 38167 GO 7 PET C3 CTL2 -0.050000 12.0110 0 38168 GO 7 PET H31 HAL2 0.090000 1.0080 0 38169 GO 7 PET H32 HAL2 0.090000 1.0080 0 38170 GO 7 PET CZ CAP 0.100000 12.0110 0 38171 GO 7 PET C2 CL 0.630000 12.0110 0 38172 GO 7 PET O21 OBL -0.520000 15.9990 0 38173 GO 7 PET O22 OSL -0.340000 15.9990 0 38174 GO 7 PET C4 CTL2 -0.050000 12.0110 0 38175 GO 7 PET H41 HAL2 0.090000 1.0080 0 38176 GO 7 PET H42 HAL2 0.090000 1.0080 0 38177 GO 8 PET CD1 CAP -0.115000 12.0110 0 38178 GO 8 PET HD1 HP 0.115000 1.0080 0 38179 GO 8 PET CE1 CAP -0.115000 12.0110 0 38180 GO 8 PET HE1 HP 0.115000 1.0080 0 38181 GO 8 PET CD2 CAP -0.115000 12.0110 0 38182 GO 8 PET HD2 HP 0.115000 1.0080 0 38183 GO 8 PET CE2 CAP -0.115000 12.0110 0 38184 GO 8 PET HE2 HP 0.115000 1.0080 0 38185 GO 8 PET CG CAP 0.100000 12.0110 0 38186 GO 8 PET C1 CL 0.630000 12.0110 0 38187 GO 8 PET O11 OBL -0.520000 15.9990 0 38188 GO 8 PET O12 OSL -0.340000 15.9990 0 38189 GO 8 PET C3 CTL2 -0.050000 12.0110 0 38190 GO 8 PET H31 HAL2 0.090000 1.0080 0 38191 GO 8 PET H32 HAL2 0.090000 1.0080 0 38192 GO 8 PET CZ CAP 0.100000 12.0110 0 38193 GO 8 PET C2 CL 0.630000 12.0110 0 38194 GO 8 PET O21 OBL -0.520000 15.9990 0 38195 GO 8 PET O22 OSL -0.340000 15.9990 0 38196 GO 8 PET C4 CTL2 -0.050000 12.0110 0 38197 GO 8 PET H41 HAL2 0.090000 1.0080 0 38198 GO 8 PET H42 HAL2 0.090000 1.0080 0 38199 GO 9 PET C1 CD 0.750000 12.0110 0 38200 GO 9 PET O11 OB -0.550000 15.9990 0 38201 GO 9 PET O12 OH1 -0.610000 15.9990 0 38202 GO 9 PET CG CAP -0.030000 12.0110 0 38203 GO 9 PET H12 H 0.440000 1.0080 0 38204 GO 9 PET CD1 CAP -0.115000 12.0110 0 38205 GO 9 PET HD1 HP 0.115000 1.0080 0 38206 GO 9 PET CE1 CAP -0.115000 12.0110 0 38207 GO 9 PET HE1 HP 0.115000 1.0080 0 38208 GO 9 PET CD2 CAP -0.115000 12.0110 0 38209 GO 9 PET HD2 HP 0.115000 1.0080 0 38210 GO 9 PET CE2 CAP -0.115000 12.0110 0 38211 GO 9 PET HE2 HP 0.115000 1.0080 0 38212 GO 9 PET CZ CAP 0.100000 12.0110 0 38213 GO 9 PET C2 CL 0.630000 12.0110 0 38214 GO 9 PET O21 OBL -0.520000 15.9990 0 38215 GO 9 PET O22 OSL -0.340000 15.9990 0 38216 GO 9 PET C4 CTL2 -0.050000 12.0110 0 38217 GO 9 PET H41 HAL2 0.090000 1.0080 0 38218 GO 9 PET H42 HAL2 0.090000 1.0080 0 38219 GP 1 PET C2 CD 0.750000 12.0110 0 38220 GP 1 PET O21 OB -0.550000 15.9990 0 38221 GP 1 PET O22 OH1 -0.610000 15.9990 0 38222 GP 1 PET CZ CAP -0.030000 12.0110 0 38223 GP 1 PET H22 H 0.440000 1.0080 0 38224 GP 1 PET CD1 CAP -0.115000 12.0110 0 38225 GP 1 PET HD1 HP 0.115000 1.0080 0 38226 GP 1 PET CE1 CAP -0.115000 12.0110 0 38227 GP 1 PET HE1 HP 0.115000 1.0080 0 38228 GP 1 PET CD2 CAP -0.115000 12.0110 0 38229 GP 1 PET HD2 HP 0.115000 1.0080 0 38230 GP 1 PET CE2 CAP -0.115000 12.0110 0 38231 GP 1 PET HE2 HP 0.115000 1.0080 0 38232 GP 1 PET CG CAP 0.100000 12.0110 0 38233 GP 1 PET C1 CL 0.630000 12.0110 0 38234 GP 1 PET O11 OBL -0.520000 15.9990 0 38235 GP 1 PET O12 OSL -0.340000 15.9990 0 38236 GP 1 PET C3 CTL2 -0.050000 12.0110 0 38237 GP 1 PET H31 HAL2 0.090000 1.0080 0 38238 GP 1 PET H32 HAL2 0.090000 1.0080 0 38239 GP 2 PET CD1 CAP -0.115000 12.0110 0 38240 GP 2 PET HD1 HP 0.115000 1.0080 0 38241 GP 2 PET CE1 CAP -0.115000 12.0110 0 38242 GP 2 PET HE1 HP 0.115000 1.0080 0 38243 GP 2 PET CD2 CAP -0.115000 12.0110 0 38244 GP 2 PET HD2 HP 0.115000 1.0080 0 38245 GP 2 PET CE2 CAP -0.115000 12.0110 0 38246 GP 2 PET HE2 HP 0.115000 1.0080 0 38247 GP 2 PET CG CAP 0.100000 12.0110 0 38248 GP 2 PET C1 CL 0.630000 12.0110 0 38249 GP 2 PET O11 OBL -0.520000 15.9990 0 38250 GP 2 PET O12 OSL -0.340000 15.9990 0 38251 GP 2 PET C3 CTL2 -0.050000 12.0110 0 38252 GP 2 PET H31 HAL2 0.090000 1.0080 0 38253 GP 2 PET H32 HAL2 0.090000 1.0080 0 38254 GP 2 PET CZ CAP 0.100000 12.0110 0 38255 GP 2 PET C2 CL 0.630000 12.0110 0 38256 GP 2 PET O21 OBL -0.520000 15.9990 0 38257 GP 2 PET O22 OSL -0.340000 15.9990 0 38258 GP 2 PET C4 CTL2 -0.050000 12.0110 0 38259 GP 2 PET H41 HAL2 0.090000 1.0080 0 38260 GP 2 PET H42 HAL2 0.090000 1.0080 0 38261 GP 3 PET CD1 CAP -0.115000 12.0110 0 38262 GP 3 PET HD1 HP 0.115000 1.0080 0 38263 GP 3 PET CE1 CAP -0.115000 12.0110 0 38264 GP 3 PET HE1 HP 0.115000 1.0080 0 38265 GP 3 PET CD2 CAP -0.115000 12.0110 0 38266 GP 3 PET HD2 HP 0.115000 1.0080 0 38267 GP 3 PET CE2 CAP -0.115000 12.0110 0 38268 GP 3 PET HE2 HP 0.115000 1.0080 0 38269 GP 3 PET CG CAP 0.100000 12.0110 0 38270 GP 3 PET C1 CL 0.630000 12.0110 0 38271 GP 3 PET O11 OBL -0.520000 15.9990 0 38272 GP 3 PET O12 OSL -0.340000 15.9990 0 38273 GP 3 PET C3 CTL2 -0.050000 12.0110 0 38274 GP 3 PET H31 HAL2 0.090000 1.0080 0 38275 GP 3 PET H32 HAL2 0.090000 1.0080 0 38276 GP 3 PET CZ CAP 0.100000 12.0110 0 38277 GP 3 PET C2 CL 0.630000 12.0110 0 38278 GP 3 PET O21 OBL -0.520000 15.9990 0 38279 GP 3 PET O22 OSL -0.340000 15.9990 0 38280 GP 3 PET C4 CTL2 -0.050000 12.0110 0 38281 GP 3 PET H41 HAL2 0.090000 1.0080 0 38282 GP 3 PET H42 HAL2 0.090000 1.0080 0 38283 GP 4 PET CD1 CAP -0.115000 12.0110 0 38284 GP 4 PET HD1 HP 0.115000 1.0080 0 38285 GP 4 PET CE1 CAP -0.115000 12.0110 0 38286 GP 4 PET HE1 HP 0.115000 1.0080 0 38287 GP 4 PET CD2 CAP -0.115000 12.0110 0 38288 GP 4 PET HD2 HP 0.115000 1.0080 0 38289 GP 4 PET CE2 CAP -0.115000 12.0110 0 38290 GP 4 PET HE2 HP 0.115000 1.0080 0 38291 GP 4 PET CG CAP 0.100000 12.0110 0 38292 GP 4 PET C1 CL 0.630000 12.0110 0 38293 GP 4 PET O11 OBL -0.520000 15.9990 0 38294 GP 4 PET O12 OSL -0.340000 15.9990 0 38295 GP 4 PET C3 CTL2 -0.050000 12.0110 0 38296 GP 4 PET H31 HAL2 0.090000 1.0080 0 38297 GP 4 PET H32 HAL2 0.090000 1.0080 0 38298 GP 4 PET CZ CAP 0.100000 12.0110 0 38299 GP 4 PET C2 CL 0.630000 12.0110 0 38300 GP 4 PET O21 OBL -0.520000 15.9990 0 38301 GP 4 PET O22 OSL -0.340000 15.9990 0 38302 GP 4 PET C4 CTL2 -0.050000 12.0110 0 38303 GP 4 PET H41 HAL2 0.090000 1.0080 0 38304 GP 4 PET H42 HAL2 0.090000 1.0080 0 38305 GP 5 PET CD1 CAP -0.115000 12.0110 0 38306 GP 5 PET HD1 HP 0.115000 1.0080 0 38307 GP 5 PET CE1 CAP -0.115000 12.0110 0 38308 GP 5 PET HE1 HP 0.115000 1.0080 0 38309 GP 5 PET CD2 CAP -0.115000 12.0110 0 38310 GP 5 PET HD2 HP 0.115000 1.0080 0 38311 GP 5 PET CE2 CAP -0.115000 12.0110 0 38312 GP 5 PET HE2 HP 0.115000 1.0080 0 38313 GP 5 PET CG CAP 0.100000 12.0110 0 38314 GP 5 PET C1 CL 0.630000 12.0110 0 38315 GP 5 PET O11 OBL -0.520000 15.9990 0 38316 GP 5 PET O12 OSL -0.340000 15.9990 0 38317 GP 5 PET C3 CTL2 -0.050000 12.0110 0 38318 GP 5 PET H31 HAL2 0.090000 1.0080 0 38319 GP 5 PET H32 HAL2 0.090000 1.0080 0 38320 GP 5 PET CZ CAP 0.100000 12.0110 0 38321 GP 5 PET C2 CL 0.630000 12.0110 0 38322 GP 5 PET O21 OBL -0.520000 15.9990 0 38323 GP 5 PET O22 OSL -0.340000 15.9990 0 38324 GP 5 PET C4 CTL2 -0.050000 12.0110 0 38325 GP 5 PET H41 HAL2 0.090000 1.0080 0 38326 GP 5 PET H42 HAL2 0.090000 1.0080 0 38327 GP 6 PET CD1 CAP -0.115000 12.0110 0 38328 GP 6 PET HD1 HP 0.115000 1.0080 0 38329 GP 6 PET CE1 CAP -0.115000 12.0110 0 38330 GP 6 PET HE1 HP 0.115000 1.0080 0 38331 GP 6 PET CD2 CAP -0.115000 12.0110 0 38332 GP 6 PET HD2 HP 0.115000 1.0080 0 38333 GP 6 PET CE2 CAP -0.115000 12.0110 0 38334 GP 6 PET HE2 HP 0.115000 1.0080 0 38335 GP 6 PET CG CAP 0.100000 12.0110 0 38336 GP 6 PET C1 CL 0.630000 12.0110 0 38337 GP 6 PET O11 OBL -0.520000 15.9990 0 38338 GP 6 PET O12 OSL -0.340000 15.9990 0 38339 GP 6 PET C3 CTL2 -0.050000 12.0110 0 38340 GP 6 PET H31 HAL2 0.090000 1.0080 0 38341 GP 6 PET H32 HAL2 0.090000 1.0080 0 38342 GP 6 PET CZ CAP 0.100000 12.0110 0 38343 GP 6 PET C2 CL 0.630000 12.0110 0 38344 GP 6 PET O21 OBL -0.520000 15.9990 0 38345 GP 6 PET O22 OSL -0.340000 15.9990 0 38346 GP 6 PET C4 CTL2 -0.050000 12.0110 0 38347 GP 6 PET H41 HAL2 0.090000 1.0080 0 38348 GP 6 PET H42 HAL2 0.090000 1.0080 0 38349 GP 7 PET CD1 CAP -0.115000 12.0110 0 38350 GP 7 PET HD1 HP 0.115000 1.0080 0 38351 GP 7 PET CE1 CAP -0.115000 12.0110 0 38352 GP 7 PET HE1 HP 0.115000 1.0080 0 38353 GP 7 PET CD2 CAP -0.115000 12.0110 0 38354 GP 7 PET HD2 HP 0.115000 1.0080 0 38355 GP 7 PET CE2 CAP -0.115000 12.0110 0 38356 GP 7 PET HE2 HP 0.115000 1.0080 0 38357 GP 7 PET CG CAP 0.100000 12.0110 0 38358 GP 7 PET C1 CL 0.630000 12.0110 0 38359 GP 7 PET O11 OBL -0.520000 15.9990 0 38360 GP 7 PET O12 OSL -0.340000 15.9990 0 38361 GP 7 PET C3 CTL2 -0.050000 12.0110 0 38362 GP 7 PET H31 HAL2 0.090000 1.0080 0 38363 GP 7 PET H32 HAL2 0.090000 1.0080 0 38364 GP 7 PET CZ CAP 0.100000 12.0110 0 38365 GP 7 PET C2 CL 0.630000 12.0110 0 38366 GP 7 PET O21 OBL -0.520000 15.9990 0 38367 GP 7 PET O22 OSL -0.340000 15.9990 0 38368 GP 7 PET C4 CTL2 -0.050000 12.0110 0 38369 GP 7 PET H41 HAL2 0.090000 1.0080 0 38370 GP 7 PET H42 HAL2 0.090000 1.0080 0 38371 GP 8 PET CD1 CAP -0.115000 12.0110 0 38372 GP 8 PET HD1 HP 0.115000 1.0080 0 38373 GP 8 PET CE1 CAP -0.115000 12.0110 0 38374 GP 8 PET HE1 HP 0.115000 1.0080 0 38375 GP 8 PET CD2 CAP -0.115000 12.0110 0 38376 GP 8 PET HD2 HP 0.115000 1.0080 0 38377 GP 8 PET CE2 CAP -0.115000 12.0110 0 38378 GP 8 PET HE2 HP 0.115000 1.0080 0 38379 GP 8 PET CG CAP 0.100000 12.0110 0 38380 GP 8 PET C1 CL 0.630000 12.0110 0 38381 GP 8 PET O11 OBL -0.520000 15.9990 0 38382 GP 8 PET O12 OSL -0.340000 15.9990 0 38383 GP 8 PET C3 CTL2 -0.050000 12.0110 0 38384 GP 8 PET H31 HAL2 0.090000 1.0080 0 38385 GP 8 PET H32 HAL2 0.090000 1.0080 0 38386 GP 8 PET CZ CAP 0.100000 12.0110 0 38387 GP 8 PET C2 CL 0.630000 12.0110 0 38388 GP 8 PET O21 OBL -0.520000 15.9990 0 38389 GP 8 PET O22 OSL -0.340000 15.9990 0 38390 GP 8 PET C4 CTL2 -0.050000 12.0110 0 38391 GP 8 PET H41 HAL2 0.090000 1.0080 0 38392 GP 8 PET H42 HAL2 0.090000 1.0080 0 38393 GP 9 PET C1 CD 0.750000 12.0110 0 38394 GP 9 PET O11 OB -0.550000 15.9990 0 38395 GP 9 PET O12 OH1 -0.610000 15.9990 0 38396 GP 9 PET CG CAP -0.030000 12.0110 0 38397 GP 9 PET H12 H 0.440000 1.0080 0 38398 GP 9 PET CD1 CAP -0.115000 12.0110 0 38399 GP 9 PET HD1 HP 0.115000 1.0080 0 38400 GP 9 PET CE1 CAP -0.115000 12.0110 0 38401 GP 9 PET HE1 HP 0.115000 1.0080 0 38402 GP 9 PET CD2 CAP -0.115000 12.0110 0 38403 GP 9 PET HD2 HP 0.115000 1.0080 0 38404 GP 9 PET CE2 CAP -0.115000 12.0110 0 38405 GP 9 PET HE2 HP 0.115000 1.0080 0 38406 GP 9 PET CZ CAP 0.100000 12.0110 0 38407 GP 9 PET C2 CL 0.630000 12.0110 0 38408 GP 9 PET O21 OBL -0.520000 15.9990 0 38409 GP 9 PET O22 OSL -0.340000 15.9990 0 38410 GP 9 PET C4 CTL2 -0.050000 12.0110 0 38411 GP 9 PET H41 HAL2 0.090000 1.0080 0 38412 GP 9 PET H42 HAL2 0.090000 1.0080 0 38413 GQ 1 PET C2 CD 0.750000 12.0110 0 38414 GQ 1 PET O21 OB -0.550000 15.9990 0 38415 GQ 1 PET O22 OH1 -0.610000 15.9990 0 38416 GQ 1 PET CZ CAP -0.030000 12.0110 0 38417 GQ 1 PET H22 H 0.440000 1.0080 0 38418 GQ 1 PET CD1 CAP -0.115000 12.0110 0 38419 GQ 1 PET HD1 HP 0.115000 1.0080 0 38420 GQ 1 PET CE1 CAP -0.115000 12.0110 0 38421 GQ 1 PET HE1 HP 0.115000 1.0080 0 38422 GQ 1 PET CD2 CAP -0.115000 12.0110 0 38423 GQ 1 PET HD2 HP 0.115000 1.0080 0 38424 GQ 1 PET CE2 CAP -0.115000 12.0110 0 38425 GQ 1 PET HE2 HP 0.115000 1.0080 0 38426 GQ 1 PET CG CAP 0.100000 12.0110 0 38427 GQ 1 PET C1 CL 0.630000 12.0110 0 38428 GQ 1 PET O11 OBL -0.520000 15.9990 0 38429 GQ 1 PET O12 OSL -0.340000 15.9990 0 38430 GQ 1 PET C3 CTL2 -0.050000 12.0110 0 38431 GQ 1 PET H31 HAL2 0.090000 1.0080 0 38432 GQ 1 PET H32 HAL2 0.090000 1.0080 0 38433 GQ 2 PET CD1 CAP -0.115000 12.0110 0 38434 GQ 2 PET HD1 HP 0.115000 1.0080 0 38435 GQ 2 PET CE1 CAP -0.115000 12.0110 0 38436 GQ 2 PET HE1 HP 0.115000 1.0080 0 38437 GQ 2 PET CD2 CAP -0.115000 12.0110 0 38438 GQ 2 PET HD2 HP 0.115000 1.0080 0 38439 GQ 2 PET CE2 CAP -0.115000 12.0110 0 38440 GQ 2 PET HE2 HP 0.115000 1.0080 0 38441 GQ 2 PET CG CAP 0.100000 12.0110 0 38442 GQ 2 PET C1 CL 0.630000 12.0110 0 38443 GQ 2 PET O11 OBL -0.520000 15.9990 0 38444 GQ 2 PET O12 OSL -0.340000 15.9990 0 38445 GQ 2 PET C3 CTL2 -0.050000 12.0110 0 38446 GQ 2 PET H31 HAL2 0.090000 1.0080 0 38447 GQ 2 PET H32 HAL2 0.090000 1.0080 0 38448 GQ 2 PET CZ CAP 0.100000 12.0110 0 38449 GQ 2 PET C2 CL 0.630000 12.0110 0 38450 GQ 2 PET O21 OBL -0.520000 15.9990 0 38451 GQ 2 PET O22 OSL -0.340000 15.9990 0 38452 GQ 2 PET C4 CTL2 -0.050000 12.0110 0 38453 GQ 2 PET H41 HAL2 0.090000 1.0080 0 38454 GQ 2 PET H42 HAL2 0.090000 1.0080 0 38455 GQ 3 PET CD1 CAP -0.115000 12.0110 0 38456 GQ 3 PET HD1 HP 0.115000 1.0080 0 38457 GQ 3 PET CE1 CAP -0.115000 12.0110 0 38458 GQ 3 PET HE1 HP 0.115000 1.0080 0 38459 GQ 3 PET CD2 CAP -0.115000 12.0110 0 38460 GQ 3 PET HD2 HP 0.115000 1.0080 0 38461 GQ 3 PET CE2 CAP -0.115000 12.0110 0 38462 GQ 3 PET HE2 HP 0.115000 1.0080 0 38463 GQ 3 PET CG CAP 0.100000 12.0110 0 38464 GQ 3 PET C1 CL 0.630000 12.0110 0 38465 GQ 3 PET O11 OBL -0.520000 15.9990 0 38466 GQ 3 PET O12 OSL -0.340000 15.9990 0 38467 GQ 3 PET C3 CTL2 -0.050000 12.0110 0 38468 GQ 3 PET H31 HAL2 0.090000 1.0080 0 38469 GQ 3 PET H32 HAL2 0.090000 1.0080 0 38470 GQ 3 PET CZ CAP 0.100000 12.0110 0 38471 GQ 3 PET C2 CL 0.630000 12.0110 0 38472 GQ 3 PET O21 OBL -0.520000 15.9990 0 38473 GQ 3 PET O22 OSL -0.340000 15.9990 0 38474 GQ 3 PET C4 CTL2 -0.050000 12.0110 0 38475 GQ 3 PET H41 HAL2 0.090000 1.0080 0 38476 GQ 3 PET H42 HAL2 0.090000 1.0080 0 38477 GQ 4 PET CD1 CAP -0.115000 12.0110 0 38478 GQ 4 PET HD1 HP 0.115000 1.0080 0 38479 GQ 4 PET CE1 CAP -0.115000 12.0110 0 38480 GQ 4 PET HE1 HP 0.115000 1.0080 0 38481 GQ 4 PET CD2 CAP -0.115000 12.0110 0 38482 GQ 4 PET HD2 HP 0.115000 1.0080 0 38483 GQ 4 PET CE2 CAP -0.115000 12.0110 0 38484 GQ 4 PET HE2 HP 0.115000 1.0080 0 38485 GQ 4 PET CG CAP 0.100000 12.0110 0 38486 GQ 4 PET C1 CL 0.630000 12.0110 0 38487 GQ 4 PET O11 OBL -0.520000 15.9990 0 38488 GQ 4 PET O12 OSL -0.340000 15.9990 0 38489 GQ 4 PET C3 CTL2 -0.050000 12.0110 0 38490 GQ 4 PET H31 HAL2 0.090000 1.0080 0 38491 GQ 4 PET H32 HAL2 0.090000 1.0080 0 38492 GQ 4 PET CZ CAP 0.100000 12.0110 0 38493 GQ 4 PET C2 CL 0.630000 12.0110 0 38494 GQ 4 PET O21 OBL -0.520000 15.9990 0 38495 GQ 4 PET O22 OSL -0.340000 15.9990 0 38496 GQ 4 PET C4 CTL2 -0.050000 12.0110 0 38497 GQ 4 PET H41 HAL2 0.090000 1.0080 0 38498 GQ 4 PET H42 HAL2 0.090000 1.0080 0 38499 GQ 5 PET CD1 CAP -0.115000 12.0110 0 38500 GQ 5 PET HD1 HP 0.115000 1.0080 0 38501 GQ 5 PET CE1 CAP -0.115000 12.0110 0 38502 GQ 5 PET HE1 HP 0.115000 1.0080 0 38503 GQ 5 PET CD2 CAP -0.115000 12.0110 0 38504 GQ 5 PET HD2 HP 0.115000 1.0080 0 38505 GQ 5 PET CE2 CAP -0.115000 12.0110 0 38506 GQ 5 PET HE2 HP 0.115000 1.0080 0 38507 GQ 5 PET CG CAP 0.100000 12.0110 0 38508 GQ 5 PET C1 CL 0.630000 12.0110 0 38509 GQ 5 PET O11 OBL -0.520000 15.9990 0 38510 GQ 5 PET O12 OSL -0.340000 15.9990 0 38511 GQ 5 PET C3 CTL2 -0.050000 12.0110 0 38512 GQ 5 PET H31 HAL2 0.090000 1.0080 0 38513 GQ 5 PET H32 HAL2 0.090000 1.0080 0 38514 GQ 5 PET CZ CAP 0.100000 12.0110 0 38515 GQ 5 PET C2 CL 0.630000 12.0110 0 38516 GQ 5 PET O21 OBL -0.520000 15.9990 0 38517 GQ 5 PET O22 OSL -0.340000 15.9990 0 38518 GQ 5 PET C4 CTL2 -0.050000 12.0110 0 38519 GQ 5 PET H41 HAL2 0.090000 1.0080 0 38520 GQ 5 PET H42 HAL2 0.090000 1.0080 0 38521 GQ 6 PET CD1 CAP -0.115000 12.0110 0 38522 GQ 6 PET HD1 HP 0.115000 1.0080 0 38523 GQ 6 PET CE1 CAP -0.115000 12.0110 0 38524 GQ 6 PET HE1 HP 0.115000 1.0080 0 38525 GQ 6 PET CD2 CAP -0.115000 12.0110 0 38526 GQ 6 PET HD2 HP 0.115000 1.0080 0 38527 GQ 6 PET CE2 CAP -0.115000 12.0110 0 38528 GQ 6 PET HE2 HP 0.115000 1.0080 0 38529 GQ 6 PET CG CAP 0.100000 12.0110 0 38530 GQ 6 PET C1 CL 0.630000 12.0110 0 38531 GQ 6 PET O11 OBL -0.520000 15.9990 0 38532 GQ 6 PET O12 OSL -0.340000 15.9990 0 38533 GQ 6 PET C3 CTL2 -0.050000 12.0110 0 38534 GQ 6 PET H31 HAL2 0.090000 1.0080 0 38535 GQ 6 PET H32 HAL2 0.090000 1.0080 0 38536 GQ 6 PET CZ CAP 0.100000 12.0110 0 38537 GQ 6 PET C2 CL 0.630000 12.0110 0 38538 GQ 6 PET O21 OBL -0.520000 15.9990 0 38539 GQ 6 PET O22 OSL -0.340000 15.9990 0 38540 GQ 6 PET C4 CTL2 -0.050000 12.0110 0 38541 GQ 6 PET H41 HAL2 0.090000 1.0080 0 38542 GQ 6 PET H42 HAL2 0.090000 1.0080 0 38543 GQ 7 PET CD1 CAP -0.115000 12.0110 0 38544 GQ 7 PET HD1 HP 0.115000 1.0080 0 38545 GQ 7 PET CE1 CAP -0.115000 12.0110 0 38546 GQ 7 PET HE1 HP 0.115000 1.0080 0 38547 GQ 7 PET CD2 CAP -0.115000 12.0110 0 38548 GQ 7 PET HD2 HP 0.115000 1.0080 0 38549 GQ 7 PET CE2 CAP -0.115000 12.0110 0 38550 GQ 7 PET HE2 HP 0.115000 1.0080 0 38551 GQ 7 PET CG CAP 0.100000 12.0110 0 38552 GQ 7 PET C1 CL 0.630000 12.0110 0 38553 GQ 7 PET O11 OBL -0.520000 15.9990 0 38554 GQ 7 PET O12 OSL -0.340000 15.9990 0 38555 GQ 7 PET C3 CTL2 -0.050000 12.0110 0 38556 GQ 7 PET H31 HAL2 0.090000 1.0080 0 38557 GQ 7 PET H32 HAL2 0.090000 1.0080 0 38558 GQ 7 PET CZ CAP 0.100000 12.0110 0 38559 GQ 7 PET C2 CL 0.630000 12.0110 0 38560 GQ 7 PET O21 OBL -0.520000 15.9990 0 38561 GQ 7 PET O22 OSL -0.340000 15.9990 0 38562 GQ 7 PET C4 CTL2 -0.050000 12.0110 0 38563 GQ 7 PET H41 HAL2 0.090000 1.0080 0 38564 GQ 7 PET H42 HAL2 0.090000 1.0080 0 38565 GQ 8 PET CD1 CAP -0.115000 12.0110 0 38566 GQ 8 PET HD1 HP 0.115000 1.0080 0 38567 GQ 8 PET CE1 CAP -0.115000 12.0110 0 38568 GQ 8 PET HE1 HP 0.115000 1.0080 0 38569 GQ 8 PET CD2 CAP -0.115000 12.0110 0 38570 GQ 8 PET HD2 HP 0.115000 1.0080 0 38571 GQ 8 PET CE2 CAP -0.115000 12.0110 0 38572 GQ 8 PET HE2 HP 0.115000 1.0080 0 38573 GQ 8 PET CG CAP 0.100000 12.0110 0 38574 GQ 8 PET C1 CL 0.630000 12.0110 0 38575 GQ 8 PET O11 OBL -0.520000 15.9990 0 38576 GQ 8 PET O12 OSL -0.340000 15.9990 0 38577 GQ 8 PET C3 CTL2 -0.050000 12.0110 0 38578 GQ 8 PET H31 HAL2 0.090000 1.0080 0 38579 GQ 8 PET H32 HAL2 0.090000 1.0080 0 38580 GQ 8 PET CZ CAP 0.100000 12.0110 0 38581 GQ 8 PET C2 CL 0.630000 12.0110 0 38582 GQ 8 PET O21 OBL -0.520000 15.9990 0 38583 GQ 8 PET O22 OSL -0.340000 15.9990 0 38584 GQ 8 PET C4 CTL2 -0.050000 12.0110 0 38585 GQ 8 PET H41 HAL2 0.090000 1.0080 0 38586 GQ 8 PET H42 HAL2 0.090000 1.0080 0 38587 GQ 9 PET C1 CD 0.750000 12.0110 0 38588 GQ 9 PET O11 OB -0.550000 15.9990 0 38589 GQ 9 PET O12 OH1 -0.610000 15.9990 0 38590 GQ 9 PET CG CAP -0.030000 12.0110 0 38591 GQ 9 PET H12 H 0.440000 1.0080 0 38592 GQ 9 PET CD1 CAP -0.115000 12.0110 0 38593 GQ 9 PET HD1 HP 0.115000 1.0080 0 38594 GQ 9 PET CE1 CAP -0.115000 12.0110 0 38595 GQ 9 PET HE1 HP 0.115000 1.0080 0 38596 GQ 9 PET CD2 CAP -0.115000 12.0110 0 38597 GQ 9 PET HD2 HP 0.115000 1.0080 0 38598 GQ 9 PET CE2 CAP -0.115000 12.0110 0 38599 GQ 9 PET HE2 HP 0.115000 1.0080 0 38600 GQ 9 PET CZ CAP 0.100000 12.0110 0 38601 GQ 9 PET C2 CL 0.630000 12.0110 0 38602 GQ 9 PET O21 OBL -0.520000 15.9990 0 38603 GQ 9 PET O22 OSL -0.340000 15.9990 0 38604 GQ 9 PET C4 CTL2 -0.050000 12.0110 0 38605 GQ 9 PET H41 HAL2 0.090000 1.0080 0 38606 GQ 9 PET H42 HAL2 0.090000 1.0080 0 38607 GR 1 PET C2 CD 0.750000 12.0110 0 38608 GR 1 PET O21 OB -0.550000 15.9990 0 38609 GR 1 PET O22 OH1 -0.610000 15.9990 0 38610 GR 1 PET CZ CAP -0.030000 12.0110 0 38611 GR 1 PET H22 H 0.440000 1.0080 0 38612 GR 1 PET CD1 CAP -0.115000 12.0110 0 38613 GR 1 PET HD1 HP 0.115000 1.0080 0 38614 GR 1 PET CE1 CAP -0.115000 12.0110 0 38615 GR 1 PET HE1 HP 0.115000 1.0080 0 38616 GR 1 PET CD2 CAP -0.115000 12.0110 0 38617 GR 1 PET HD2 HP 0.115000 1.0080 0 38618 GR 1 PET CE2 CAP -0.115000 12.0110 0 38619 GR 1 PET HE2 HP 0.115000 1.0080 0 38620 GR 1 PET CG CAP 0.100000 12.0110 0 38621 GR 1 PET C1 CL 0.630000 12.0110 0 38622 GR 1 PET O11 OBL -0.520000 15.9990 0 38623 GR 1 PET O12 OSL -0.340000 15.9990 0 38624 GR 1 PET C3 CTL2 -0.050000 12.0110 0 38625 GR 1 PET H31 HAL2 0.090000 1.0080 0 38626 GR 1 PET H32 HAL2 0.090000 1.0080 0 38627 GR 2 PET CD1 CAP -0.115000 12.0110 0 38628 GR 2 PET HD1 HP 0.115000 1.0080 0 38629 GR 2 PET CE1 CAP -0.115000 12.0110 0 38630 GR 2 PET HE1 HP 0.115000 1.0080 0 38631 GR 2 PET CD2 CAP -0.115000 12.0110 0 38632 GR 2 PET HD2 HP 0.115000 1.0080 0 38633 GR 2 PET CE2 CAP -0.115000 12.0110 0 38634 GR 2 PET HE2 HP 0.115000 1.0080 0 38635 GR 2 PET CG CAP 0.100000 12.0110 0 38636 GR 2 PET C1 CL 0.630000 12.0110 0 38637 GR 2 PET O11 OBL -0.520000 15.9990 0 38638 GR 2 PET O12 OSL -0.340000 15.9990 0 38639 GR 2 PET C3 CTL2 -0.050000 12.0110 0 38640 GR 2 PET H31 HAL2 0.090000 1.0080 0 38641 GR 2 PET H32 HAL2 0.090000 1.0080 0 38642 GR 2 PET CZ CAP 0.100000 12.0110 0 38643 GR 2 PET C2 CL 0.630000 12.0110 0 38644 GR 2 PET O21 OBL -0.520000 15.9990 0 38645 GR 2 PET O22 OSL -0.340000 15.9990 0 38646 GR 2 PET C4 CTL2 -0.050000 12.0110 0 38647 GR 2 PET H41 HAL2 0.090000 1.0080 0 38648 GR 2 PET H42 HAL2 0.090000 1.0080 0 38649 GR 3 PET CD1 CAP -0.115000 12.0110 0 38650 GR 3 PET HD1 HP 0.115000 1.0080 0 38651 GR 3 PET CE1 CAP -0.115000 12.0110 0 38652 GR 3 PET HE1 HP 0.115000 1.0080 0 38653 GR 3 PET CD2 CAP -0.115000 12.0110 0 38654 GR 3 PET HD2 HP 0.115000 1.0080 0 38655 GR 3 PET CE2 CAP -0.115000 12.0110 0 38656 GR 3 PET HE2 HP 0.115000 1.0080 0 38657 GR 3 PET CG CAP 0.100000 12.0110 0 38658 GR 3 PET C1 CL 0.630000 12.0110 0 38659 GR 3 PET O11 OBL -0.520000 15.9990 0 38660 GR 3 PET O12 OSL -0.340000 15.9990 0 38661 GR 3 PET C3 CTL2 -0.050000 12.0110 0 38662 GR 3 PET H31 HAL2 0.090000 1.0080 0 38663 GR 3 PET H32 HAL2 0.090000 1.0080 0 38664 GR 3 PET CZ CAP 0.100000 12.0110 0 38665 GR 3 PET C2 CL 0.630000 12.0110 0 38666 GR 3 PET O21 OBL -0.520000 15.9990 0 38667 GR 3 PET O22 OSL -0.340000 15.9990 0 38668 GR 3 PET C4 CTL2 -0.050000 12.0110 0 38669 GR 3 PET H41 HAL2 0.090000 1.0080 0 38670 GR 3 PET H42 HAL2 0.090000 1.0080 0 38671 GR 4 PET CD1 CAP -0.115000 12.0110 0 38672 GR 4 PET HD1 HP 0.115000 1.0080 0 38673 GR 4 PET CE1 CAP -0.115000 12.0110 0 38674 GR 4 PET HE1 HP 0.115000 1.0080 0 38675 GR 4 PET CD2 CAP -0.115000 12.0110 0 38676 GR 4 PET HD2 HP 0.115000 1.0080 0 38677 GR 4 PET CE2 CAP -0.115000 12.0110 0 38678 GR 4 PET HE2 HP 0.115000 1.0080 0 38679 GR 4 PET CG CAP 0.100000 12.0110 0 38680 GR 4 PET C1 CL 0.630000 12.0110 0 38681 GR 4 PET O11 OBL -0.520000 15.9990 0 38682 GR 4 PET O12 OSL -0.340000 15.9990 0 38683 GR 4 PET C3 CTL2 -0.050000 12.0110 0 38684 GR 4 PET H31 HAL2 0.090000 1.0080 0 38685 GR 4 PET H32 HAL2 0.090000 1.0080 0 38686 GR 4 PET CZ CAP 0.100000 12.0110 0 38687 GR 4 PET C2 CL 0.630000 12.0110 0 38688 GR 4 PET O21 OBL -0.520000 15.9990 0 38689 GR 4 PET O22 OSL -0.340000 15.9990 0 38690 GR 4 PET C4 CTL2 -0.050000 12.0110 0 38691 GR 4 PET H41 HAL2 0.090000 1.0080 0 38692 GR 4 PET H42 HAL2 0.090000 1.0080 0 38693 GR 5 PET CD1 CAP -0.115000 12.0110 0 38694 GR 5 PET HD1 HP 0.115000 1.0080 0 38695 GR 5 PET CE1 CAP -0.115000 12.0110 0 38696 GR 5 PET HE1 HP 0.115000 1.0080 0 38697 GR 5 PET CD2 CAP -0.115000 12.0110 0 38698 GR 5 PET HD2 HP 0.115000 1.0080 0 38699 GR 5 PET CE2 CAP -0.115000 12.0110 0 38700 GR 5 PET HE2 HP 0.115000 1.0080 0 38701 GR 5 PET CG CAP 0.100000 12.0110 0 38702 GR 5 PET C1 CL 0.630000 12.0110 0 38703 GR 5 PET O11 OBL -0.520000 15.9990 0 38704 GR 5 PET O12 OSL -0.340000 15.9990 0 38705 GR 5 PET C3 CTL2 -0.050000 12.0110 0 38706 GR 5 PET H31 HAL2 0.090000 1.0080 0 38707 GR 5 PET H32 HAL2 0.090000 1.0080 0 38708 GR 5 PET CZ CAP 0.100000 12.0110 0 38709 GR 5 PET C2 CL 0.630000 12.0110 0 38710 GR 5 PET O21 OBL -0.520000 15.9990 0 38711 GR 5 PET O22 OSL -0.340000 15.9990 0 38712 GR 5 PET C4 CTL2 -0.050000 12.0110 0 38713 GR 5 PET H41 HAL2 0.090000 1.0080 0 38714 GR 5 PET H42 HAL2 0.090000 1.0080 0 38715 GR 6 PET CD1 CAP -0.115000 12.0110 0 38716 GR 6 PET HD1 HP 0.115000 1.0080 0 38717 GR 6 PET CE1 CAP -0.115000 12.0110 0 38718 GR 6 PET HE1 HP 0.115000 1.0080 0 38719 GR 6 PET CD2 CAP -0.115000 12.0110 0 38720 GR 6 PET HD2 HP 0.115000 1.0080 0 38721 GR 6 PET CE2 CAP -0.115000 12.0110 0 38722 GR 6 PET HE2 HP 0.115000 1.0080 0 38723 GR 6 PET CG CAP 0.100000 12.0110 0 38724 GR 6 PET C1 CL 0.630000 12.0110 0 38725 GR 6 PET O11 OBL -0.520000 15.9990 0 38726 GR 6 PET O12 OSL -0.340000 15.9990 0 38727 GR 6 PET C3 CTL2 -0.050000 12.0110 0 38728 GR 6 PET H31 HAL2 0.090000 1.0080 0 38729 GR 6 PET H32 HAL2 0.090000 1.0080 0 38730 GR 6 PET CZ CAP 0.100000 12.0110 0 38731 GR 6 PET C2 CL 0.630000 12.0110 0 38732 GR 6 PET O21 OBL -0.520000 15.9990 0 38733 GR 6 PET O22 OSL -0.340000 15.9990 0 38734 GR 6 PET C4 CTL2 -0.050000 12.0110 0 38735 GR 6 PET H41 HAL2 0.090000 1.0080 0 38736 GR 6 PET H42 HAL2 0.090000 1.0080 0 38737 GR 7 PET CD1 CAP -0.115000 12.0110 0 38738 GR 7 PET HD1 HP 0.115000 1.0080 0 38739 GR 7 PET CE1 CAP -0.115000 12.0110 0 38740 GR 7 PET HE1 HP 0.115000 1.0080 0 38741 GR 7 PET CD2 CAP -0.115000 12.0110 0 38742 GR 7 PET HD2 HP 0.115000 1.0080 0 38743 GR 7 PET CE2 CAP -0.115000 12.0110 0 38744 GR 7 PET HE2 HP 0.115000 1.0080 0 38745 GR 7 PET CG CAP 0.100000 12.0110 0 38746 GR 7 PET C1 CL 0.630000 12.0110 0 38747 GR 7 PET O11 OBL -0.520000 15.9990 0 38748 GR 7 PET O12 OSL -0.340000 15.9990 0 38749 GR 7 PET C3 CTL2 -0.050000 12.0110 0 38750 GR 7 PET H31 HAL2 0.090000 1.0080 0 38751 GR 7 PET H32 HAL2 0.090000 1.0080 0 38752 GR 7 PET CZ CAP 0.100000 12.0110 0 38753 GR 7 PET C2 CL 0.630000 12.0110 0 38754 GR 7 PET O21 OBL -0.520000 15.9990 0 38755 GR 7 PET O22 OSL -0.340000 15.9990 0 38756 GR 7 PET C4 CTL2 -0.050000 12.0110 0 38757 GR 7 PET H41 HAL2 0.090000 1.0080 0 38758 GR 7 PET H42 HAL2 0.090000 1.0080 0 38759 GR 8 PET CD1 CAP -0.115000 12.0110 0 38760 GR 8 PET HD1 HP 0.115000 1.0080 0 38761 GR 8 PET CE1 CAP -0.115000 12.0110 0 38762 GR 8 PET HE1 HP 0.115000 1.0080 0 38763 GR 8 PET CD2 CAP -0.115000 12.0110 0 38764 GR 8 PET HD2 HP 0.115000 1.0080 0 38765 GR 8 PET CE2 CAP -0.115000 12.0110 0 38766 GR 8 PET HE2 HP 0.115000 1.0080 0 38767 GR 8 PET CG CAP 0.100000 12.0110 0 38768 GR 8 PET C1 CL 0.630000 12.0110 0 38769 GR 8 PET O11 OBL -0.520000 15.9990 0 38770 GR 8 PET O12 OSL -0.340000 15.9990 0 38771 GR 8 PET C3 CTL2 -0.050000 12.0110 0 38772 GR 8 PET H31 HAL2 0.090000 1.0080 0 38773 GR 8 PET H32 HAL2 0.090000 1.0080 0 38774 GR 8 PET CZ CAP 0.100000 12.0110 0 38775 GR 8 PET C2 CL 0.630000 12.0110 0 38776 GR 8 PET O21 OBL -0.520000 15.9990 0 38777 GR 8 PET O22 OSL -0.340000 15.9990 0 38778 GR 8 PET C4 CTL2 -0.050000 12.0110 0 38779 GR 8 PET H41 HAL2 0.090000 1.0080 0 38780 GR 8 PET H42 HAL2 0.090000 1.0080 0 38781 GR 9 PET C1 CD 0.750000 12.0110 0 38782 GR 9 PET O11 OB -0.550000 15.9990 0 38783 GR 9 PET O12 OH1 -0.610000 15.9990 0 38784 GR 9 PET CG CAP -0.030000 12.0110 0 38785 GR 9 PET H12 H 0.440000 1.0080 0 38786 GR 9 PET CD1 CAP -0.115000 12.0110 0 38787 GR 9 PET HD1 HP 0.115000 1.0080 0 38788 GR 9 PET CE1 CAP -0.115000 12.0110 0 38789 GR 9 PET HE1 HP 0.115000 1.0080 0 38790 GR 9 PET CD2 CAP -0.115000 12.0110 0 38791 GR 9 PET HD2 HP 0.115000 1.0080 0 38792 GR 9 PET CE2 CAP -0.115000 12.0110 0 38793 GR 9 PET HE2 HP 0.115000 1.0080 0 38794 GR 9 PET CZ CAP 0.100000 12.0110 0 38795 GR 9 PET C2 CL 0.630000 12.0110 0 38796 GR 9 PET O21 OBL -0.520000 15.9990 0 38797 GR 9 PET O22 OSL -0.340000 15.9990 0 38798 GR 9 PET C4 CTL2 -0.050000 12.0110 0 38799 GR 9 PET H41 HAL2 0.090000 1.0080 0 38800 GR 9 PET H42 HAL2 0.090000 1.0080 0 38801 GS 1 PET C2 CD 0.750000 12.0110 0 38802 GS 1 PET O21 OB -0.550000 15.9990 0 38803 GS 1 PET O22 OH1 -0.610000 15.9990 0 38804 GS 1 PET CZ CAP -0.030000 12.0110 0 38805 GS 1 PET H22 H 0.440000 1.0080 0 38806 GS 1 PET CD1 CAP -0.115000 12.0110 0 38807 GS 1 PET HD1 HP 0.115000 1.0080 0 38808 GS 1 PET CE1 CAP -0.115000 12.0110 0 38809 GS 1 PET HE1 HP 0.115000 1.0080 0 38810 GS 1 PET CD2 CAP -0.115000 12.0110 0 38811 GS 1 PET HD2 HP 0.115000 1.0080 0 38812 GS 1 PET CE2 CAP -0.115000 12.0110 0 38813 GS 1 PET HE2 HP 0.115000 1.0080 0 38814 GS 1 PET CG CAP 0.100000 12.0110 0 38815 GS 1 PET C1 CL 0.630000 12.0110 0 38816 GS 1 PET O11 OBL -0.520000 15.9990 0 38817 GS 1 PET O12 OSL -0.340000 15.9990 0 38818 GS 1 PET C3 CTL2 -0.050000 12.0110 0 38819 GS 1 PET H31 HAL2 0.090000 1.0080 0 38820 GS 1 PET H32 HAL2 0.090000 1.0080 0 38821 GS 2 PET CD1 CAP -0.115000 12.0110 0 38822 GS 2 PET HD1 HP 0.115000 1.0080 0 38823 GS 2 PET CE1 CAP -0.115000 12.0110 0 38824 GS 2 PET HE1 HP 0.115000 1.0080 0 38825 GS 2 PET CD2 CAP -0.115000 12.0110 0 38826 GS 2 PET HD2 HP 0.115000 1.0080 0 38827 GS 2 PET CE2 CAP -0.115000 12.0110 0 38828 GS 2 PET HE2 HP 0.115000 1.0080 0 38829 GS 2 PET CG CAP 0.100000 12.0110 0 38830 GS 2 PET C1 CL 0.630000 12.0110 0 38831 GS 2 PET O11 OBL -0.520000 15.9990 0 38832 GS 2 PET O12 OSL -0.340000 15.9990 0 38833 GS 2 PET C3 CTL2 -0.050000 12.0110 0 38834 GS 2 PET H31 HAL2 0.090000 1.0080 0 38835 GS 2 PET H32 HAL2 0.090000 1.0080 0 38836 GS 2 PET CZ CAP 0.100000 12.0110 0 38837 GS 2 PET C2 CL 0.630000 12.0110 0 38838 GS 2 PET O21 OBL -0.520000 15.9990 0 38839 GS 2 PET O22 OSL -0.340000 15.9990 0 38840 GS 2 PET C4 CTL2 -0.050000 12.0110 0 38841 GS 2 PET H41 HAL2 0.090000 1.0080 0 38842 GS 2 PET H42 HAL2 0.090000 1.0080 0 38843 GS 3 PET CD1 CAP -0.115000 12.0110 0 38844 GS 3 PET HD1 HP 0.115000 1.0080 0 38845 GS 3 PET CE1 CAP -0.115000 12.0110 0 38846 GS 3 PET HE1 HP 0.115000 1.0080 0 38847 GS 3 PET CD2 CAP -0.115000 12.0110 0 38848 GS 3 PET HD2 HP 0.115000 1.0080 0 38849 GS 3 PET CE2 CAP -0.115000 12.0110 0 38850 GS 3 PET HE2 HP 0.115000 1.0080 0 38851 GS 3 PET CG CAP 0.100000 12.0110 0 38852 GS 3 PET C1 CL 0.630000 12.0110 0 38853 GS 3 PET O11 OBL -0.520000 15.9990 0 38854 GS 3 PET O12 OSL -0.340000 15.9990 0 38855 GS 3 PET C3 CTL2 -0.050000 12.0110 0 38856 GS 3 PET H31 HAL2 0.090000 1.0080 0 38857 GS 3 PET H32 HAL2 0.090000 1.0080 0 38858 GS 3 PET CZ CAP 0.100000 12.0110 0 38859 GS 3 PET C2 CL 0.630000 12.0110 0 38860 GS 3 PET O21 OBL -0.520000 15.9990 0 38861 GS 3 PET O22 OSL -0.340000 15.9990 0 38862 GS 3 PET C4 CTL2 -0.050000 12.0110 0 38863 GS 3 PET H41 HAL2 0.090000 1.0080 0 38864 GS 3 PET H42 HAL2 0.090000 1.0080 0 38865 GS 4 PET CD1 CAP -0.115000 12.0110 0 38866 GS 4 PET HD1 HP 0.115000 1.0080 0 38867 GS 4 PET CE1 CAP -0.115000 12.0110 0 38868 GS 4 PET HE1 HP 0.115000 1.0080 0 38869 GS 4 PET CD2 CAP -0.115000 12.0110 0 38870 GS 4 PET HD2 HP 0.115000 1.0080 0 38871 GS 4 PET CE2 CAP -0.115000 12.0110 0 38872 GS 4 PET HE2 HP 0.115000 1.0080 0 38873 GS 4 PET CG CAP 0.100000 12.0110 0 38874 GS 4 PET C1 CL 0.630000 12.0110 0 38875 GS 4 PET O11 OBL -0.520000 15.9990 0 38876 GS 4 PET O12 OSL -0.340000 15.9990 0 38877 GS 4 PET C3 CTL2 -0.050000 12.0110 0 38878 GS 4 PET H31 HAL2 0.090000 1.0080 0 38879 GS 4 PET H32 HAL2 0.090000 1.0080 0 38880 GS 4 PET CZ CAP 0.100000 12.0110 0 38881 GS 4 PET C2 CL 0.630000 12.0110 0 38882 GS 4 PET O21 OBL -0.520000 15.9990 0 38883 GS 4 PET O22 OSL -0.340000 15.9990 0 38884 GS 4 PET C4 CTL2 -0.050000 12.0110 0 38885 GS 4 PET H41 HAL2 0.090000 1.0080 0 38886 GS 4 PET H42 HAL2 0.090000 1.0080 0 38887 GS 5 PET CD1 CAP -0.115000 12.0110 0 38888 GS 5 PET HD1 HP 0.115000 1.0080 0 38889 GS 5 PET CE1 CAP -0.115000 12.0110 0 38890 GS 5 PET HE1 HP 0.115000 1.0080 0 38891 GS 5 PET CD2 CAP -0.115000 12.0110 0 38892 GS 5 PET HD2 HP 0.115000 1.0080 0 38893 GS 5 PET CE2 CAP -0.115000 12.0110 0 38894 GS 5 PET HE2 HP 0.115000 1.0080 0 38895 GS 5 PET CG CAP 0.100000 12.0110 0 38896 GS 5 PET C1 CL 0.630000 12.0110 0 38897 GS 5 PET O11 OBL -0.520000 15.9990 0 38898 GS 5 PET O12 OSL -0.340000 15.9990 0 38899 GS 5 PET C3 CTL2 -0.050000 12.0110 0 38900 GS 5 PET H31 HAL2 0.090000 1.0080 0 38901 GS 5 PET H32 HAL2 0.090000 1.0080 0 38902 GS 5 PET CZ CAP 0.100000 12.0110 0 38903 GS 5 PET C2 CL 0.630000 12.0110 0 38904 GS 5 PET O21 OBL -0.520000 15.9990 0 38905 GS 5 PET O22 OSL -0.340000 15.9990 0 38906 GS 5 PET C4 CTL2 -0.050000 12.0110 0 38907 GS 5 PET H41 HAL2 0.090000 1.0080 0 38908 GS 5 PET H42 HAL2 0.090000 1.0080 0 38909 GS 6 PET CD1 CAP -0.115000 12.0110 0 38910 GS 6 PET HD1 HP 0.115000 1.0080 0 38911 GS 6 PET CE1 CAP -0.115000 12.0110 0 38912 GS 6 PET HE1 HP 0.115000 1.0080 0 38913 GS 6 PET CD2 CAP -0.115000 12.0110 0 38914 GS 6 PET HD2 HP 0.115000 1.0080 0 38915 GS 6 PET CE2 CAP -0.115000 12.0110 0 38916 GS 6 PET HE2 HP 0.115000 1.0080 0 38917 GS 6 PET CG CAP 0.100000 12.0110 0 38918 GS 6 PET C1 CL 0.630000 12.0110 0 38919 GS 6 PET O11 OBL -0.520000 15.9990 0 38920 GS 6 PET O12 OSL -0.340000 15.9990 0 38921 GS 6 PET C3 CTL2 -0.050000 12.0110 0 38922 GS 6 PET H31 HAL2 0.090000 1.0080 0 38923 GS 6 PET H32 HAL2 0.090000 1.0080 0 38924 GS 6 PET CZ CAP 0.100000 12.0110 0 38925 GS 6 PET C2 CL 0.630000 12.0110 0 38926 GS 6 PET O21 OBL -0.520000 15.9990 0 38927 GS 6 PET O22 OSL -0.340000 15.9990 0 38928 GS 6 PET C4 CTL2 -0.050000 12.0110 0 38929 GS 6 PET H41 HAL2 0.090000 1.0080 0 38930 GS 6 PET H42 HAL2 0.090000 1.0080 0 38931 GS 7 PET CD1 CAP -0.115000 12.0110 0 38932 GS 7 PET HD1 HP 0.115000 1.0080 0 38933 GS 7 PET CE1 CAP -0.115000 12.0110 0 38934 GS 7 PET HE1 HP 0.115000 1.0080 0 38935 GS 7 PET CD2 CAP -0.115000 12.0110 0 38936 GS 7 PET HD2 HP 0.115000 1.0080 0 38937 GS 7 PET CE2 CAP -0.115000 12.0110 0 38938 GS 7 PET HE2 HP 0.115000 1.0080 0 38939 GS 7 PET CG CAP 0.100000 12.0110 0 38940 GS 7 PET C1 CL 0.630000 12.0110 0 38941 GS 7 PET O11 OBL -0.520000 15.9990 0 38942 GS 7 PET O12 OSL -0.340000 15.9990 0 38943 GS 7 PET C3 CTL2 -0.050000 12.0110 0 38944 GS 7 PET H31 HAL2 0.090000 1.0080 0 38945 GS 7 PET H32 HAL2 0.090000 1.0080 0 38946 GS 7 PET CZ CAP 0.100000 12.0110 0 38947 GS 7 PET C2 CL 0.630000 12.0110 0 38948 GS 7 PET O21 OBL -0.520000 15.9990 0 38949 GS 7 PET O22 OSL -0.340000 15.9990 0 38950 GS 7 PET C4 CTL2 -0.050000 12.0110 0 38951 GS 7 PET H41 HAL2 0.090000 1.0080 0 38952 GS 7 PET H42 HAL2 0.090000 1.0080 0 38953 GS 8 PET CD1 CAP -0.115000 12.0110 0 38954 GS 8 PET HD1 HP 0.115000 1.0080 0 38955 GS 8 PET CE1 CAP -0.115000 12.0110 0 38956 GS 8 PET HE1 HP 0.115000 1.0080 0 38957 GS 8 PET CD2 CAP -0.115000 12.0110 0 38958 GS 8 PET HD2 HP 0.115000 1.0080 0 38959 GS 8 PET CE2 CAP -0.115000 12.0110 0 38960 GS 8 PET HE2 HP 0.115000 1.0080 0 38961 GS 8 PET CG CAP 0.100000 12.0110 0 38962 GS 8 PET C1 CL 0.630000 12.0110 0 38963 GS 8 PET O11 OBL -0.520000 15.9990 0 38964 GS 8 PET O12 OSL -0.340000 15.9990 0 38965 GS 8 PET C3 CTL2 -0.050000 12.0110 0 38966 GS 8 PET H31 HAL2 0.090000 1.0080 0 38967 GS 8 PET H32 HAL2 0.090000 1.0080 0 38968 GS 8 PET CZ CAP 0.100000 12.0110 0 38969 GS 8 PET C2 CL 0.630000 12.0110 0 38970 GS 8 PET O21 OBL -0.520000 15.9990 0 38971 GS 8 PET O22 OSL -0.340000 15.9990 0 38972 GS 8 PET C4 CTL2 -0.050000 12.0110 0 38973 GS 8 PET H41 HAL2 0.090000 1.0080 0 38974 GS 8 PET H42 HAL2 0.090000 1.0080 0 38975 GS 9 PET C1 CD 0.750000 12.0110 0 38976 GS 9 PET O11 OB -0.550000 15.9990 0 38977 GS 9 PET O12 OH1 -0.610000 15.9990 0 38978 GS 9 PET CG CAP -0.030000 12.0110 0 38979 GS 9 PET H12 H 0.440000 1.0080 0 38980 GS 9 PET CD1 CAP -0.115000 12.0110 0 38981 GS 9 PET HD1 HP 0.115000 1.0080 0 38982 GS 9 PET CE1 CAP -0.115000 12.0110 0 38983 GS 9 PET HE1 HP 0.115000 1.0080 0 38984 GS 9 PET CD2 CAP -0.115000 12.0110 0 38985 GS 9 PET HD2 HP 0.115000 1.0080 0 38986 GS 9 PET CE2 CAP -0.115000 12.0110 0 38987 GS 9 PET HE2 HP 0.115000 1.0080 0 38988 GS 9 PET CZ CAP 0.100000 12.0110 0 38989 GS 9 PET C2 CL 0.630000 12.0110 0 38990 GS 9 PET O21 OBL -0.520000 15.9990 0 38991 GS 9 PET O22 OSL -0.340000 15.9990 0 38992 GS 9 PET C4 CTL2 -0.050000 12.0110 0 38993 GS 9 PET H41 HAL2 0.090000 1.0080 0 38994 GS 9 PET H42 HAL2 0.090000 1.0080 0 38995 GT 1 PET C2 CD 0.750000 12.0110 0 38996 GT 1 PET O21 OB -0.550000 15.9990 0 38997 GT 1 PET O22 OH1 -0.610000 15.9990 0 38998 GT 1 PET CZ CAP -0.030000 12.0110 0 38999 GT 1 PET H22 H 0.440000 1.0080 0 39000 GT 1 PET CD1 CAP -0.115000 12.0110 0 39001 GT 1 PET HD1 HP 0.115000 1.0080 0 39002 GT 1 PET CE1 CAP -0.115000 12.0110 0 39003 GT 1 PET HE1 HP 0.115000 1.0080 0 39004 GT 1 PET CD2 CAP -0.115000 12.0110 0 39005 GT 1 PET HD2 HP 0.115000 1.0080 0 39006 GT 1 PET CE2 CAP -0.115000 12.0110 0 39007 GT 1 PET HE2 HP 0.115000 1.0080 0 39008 GT 1 PET CG CAP 0.100000 12.0110 0 39009 GT 1 PET C1 CL 0.630000 12.0110 0 39010 GT 1 PET O11 OBL -0.520000 15.9990 0 39011 GT 1 PET O12 OSL -0.340000 15.9990 0 39012 GT 1 PET C3 CTL2 -0.050000 12.0110 0 39013 GT 1 PET H31 HAL2 0.090000 1.0080 0 39014 GT 1 PET H32 HAL2 0.090000 1.0080 0 39015 GT 2 PET CD1 CAP -0.115000 12.0110 0 39016 GT 2 PET HD1 HP 0.115000 1.0080 0 39017 GT 2 PET CE1 CAP -0.115000 12.0110 0 39018 GT 2 PET HE1 HP 0.115000 1.0080 0 39019 GT 2 PET CD2 CAP -0.115000 12.0110 0 39020 GT 2 PET HD2 HP 0.115000 1.0080 0 39021 GT 2 PET CE2 CAP -0.115000 12.0110 0 39022 GT 2 PET HE2 HP 0.115000 1.0080 0 39023 GT 2 PET CG CAP 0.100000 12.0110 0 39024 GT 2 PET C1 CL 0.630000 12.0110 0 39025 GT 2 PET O11 OBL -0.520000 15.9990 0 39026 GT 2 PET O12 OSL -0.340000 15.9990 0 39027 GT 2 PET C3 CTL2 -0.050000 12.0110 0 39028 GT 2 PET H31 HAL2 0.090000 1.0080 0 39029 GT 2 PET H32 HAL2 0.090000 1.0080 0 39030 GT 2 PET CZ CAP 0.100000 12.0110 0 39031 GT 2 PET C2 CL 0.630000 12.0110 0 39032 GT 2 PET O21 OBL -0.520000 15.9990 0 39033 GT 2 PET O22 OSL -0.340000 15.9990 0 39034 GT 2 PET C4 CTL2 -0.050000 12.0110 0 39035 GT 2 PET H41 HAL2 0.090000 1.0080 0 39036 GT 2 PET H42 HAL2 0.090000 1.0080 0 39037 GT 3 PET CD1 CAP -0.115000 12.0110 0 39038 GT 3 PET HD1 HP 0.115000 1.0080 0 39039 GT 3 PET CE1 CAP -0.115000 12.0110 0 39040 GT 3 PET HE1 HP 0.115000 1.0080 0 39041 GT 3 PET CD2 CAP -0.115000 12.0110 0 39042 GT 3 PET HD2 HP 0.115000 1.0080 0 39043 GT 3 PET CE2 CAP -0.115000 12.0110 0 39044 GT 3 PET HE2 HP 0.115000 1.0080 0 39045 GT 3 PET CG CAP 0.100000 12.0110 0 39046 GT 3 PET C1 CL 0.630000 12.0110 0 39047 GT 3 PET O11 OBL -0.520000 15.9990 0 39048 GT 3 PET O12 OSL -0.340000 15.9990 0 39049 GT 3 PET C3 CTL2 -0.050000 12.0110 0 39050 GT 3 PET H31 HAL2 0.090000 1.0080 0 39051 GT 3 PET H32 HAL2 0.090000 1.0080 0 39052 GT 3 PET CZ CAP 0.100000 12.0110 0 39053 GT 3 PET C2 CL 0.630000 12.0110 0 39054 GT 3 PET O21 OBL -0.520000 15.9990 0 39055 GT 3 PET O22 OSL -0.340000 15.9990 0 39056 GT 3 PET C4 CTL2 -0.050000 12.0110 0 39057 GT 3 PET H41 HAL2 0.090000 1.0080 0 39058 GT 3 PET H42 HAL2 0.090000 1.0080 0 39059 GT 4 PET CD1 CAP -0.115000 12.0110 0 39060 GT 4 PET HD1 HP 0.115000 1.0080 0 39061 GT 4 PET CE1 CAP -0.115000 12.0110 0 39062 GT 4 PET HE1 HP 0.115000 1.0080 0 39063 GT 4 PET CD2 CAP -0.115000 12.0110 0 39064 GT 4 PET HD2 HP 0.115000 1.0080 0 39065 GT 4 PET CE2 CAP -0.115000 12.0110 0 39066 GT 4 PET HE2 HP 0.115000 1.0080 0 39067 GT 4 PET CG CAP 0.100000 12.0110 0 39068 GT 4 PET C1 CL 0.630000 12.0110 0 39069 GT 4 PET O11 OBL -0.520000 15.9990 0 39070 GT 4 PET O12 OSL -0.340000 15.9990 0 39071 GT 4 PET C3 CTL2 -0.050000 12.0110 0 39072 GT 4 PET H31 HAL2 0.090000 1.0080 0 39073 GT 4 PET H32 HAL2 0.090000 1.0080 0 39074 GT 4 PET CZ CAP 0.100000 12.0110 0 39075 GT 4 PET C2 CL 0.630000 12.0110 0 39076 GT 4 PET O21 OBL -0.520000 15.9990 0 39077 GT 4 PET O22 OSL -0.340000 15.9990 0 39078 GT 4 PET C4 CTL2 -0.050000 12.0110 0 39079 GT 4 PET H41 HAL2 0.090000 1.0080 0 39080 GT 4 PET H42 HAL2 0.090000 1.0080 0 39081 GT 5 PET CD1 CAP -0.115000 12.0110 0 39082 GT 5 PET HD1 HP 0.115000 1.0080 0 39083 GT 5 PET CE1 CAP -0.115000 12.0110 0 39084 GT 5 PET HE1 HP 0.115000 1.0080 0 39085 GT 5 PET CD2 CAP -0.115000 12.0110 0 39086 GT 5 PET HD2 HP 0.115000 1.0080 0 39087 GT 5 PET CE2 CAP -0.115000 12.0110 0 39088 GT 5 PET HE2 HP 0.115000 1.0080 0 39089 GT 5 PET CG CAP 0.100000 12.0110 0 39090 GT 5 PET C1 CL 0.630000 12.0110 0 39091 GT 5 PET O11 OBL -0.520000 15.9990 0 39092 GT 5 PET O12 OSL -0.340000 15.9990 0 39093 GT 5 PET C3 CTL2 -0.050000 12.0110 0 39094 GT 5 PET H31 HAL2 0.090000 1.0080 0 39095 GT 5 PET H32 HAL2 0.090000 1.0080 0 39096 GT 5 PET CZ CAP 0.100000 12.0110 0 39097 GT 5 PET C2 CL 0.630000 12.0110 0 39098 GT 5 PET O21 OBL -0.520000 15.9990 0 39099 GT 5 PET O22 OSL -0.340000 15.9990 0 39100 GT 5 PET C4 CTL2 -0.050000 12.0110 0 39101 GT 5 PET H41 HAL2 0.090000 1.0080 0 39102 GT 5 PET H42 HAL2 0.090000 1.0080 0 39103 GT 6 PET CD1 CAP -0.115000 12.0110 0 39104 GT 6 PET HD1 HP 0.115000 1.0080 0 39105 GT 6 PET CE1 CAP -0.115000 12.0110 0 39106 GT 6 PET HE1 HP 0.115000 1.0080 0 39107 GT 6 PET CD2 CAP -0.115000 12.0110 0 39108 GT 6 PET HD2 HP 0.115000 1.0080 0 39109 GT 6 PET CE2 CAP -0.115000 12.0110 0 39110 GT 6 PET HE2 HP 0.115000 1.0080 0 39111 GT 6 PET CG CAP 0.100000 12.0110 0 39112 GT 6 PET C1 CL 0.630000 12.0110 0 39113 GT 6 PET O11 OBL -0.520000 15.9990 0 39114 GT 6 PET O12 OSL -0.340000 15.9990 0 39115 GT 6 PET C3 CTL2 -0.050000 12.0110 0 39116 GT 6 PET H31 HAL2 0.090000 1.0080 0 39117 GT 6 PET H32 HAL2 0.090000 1.0080 0 39118 GT 6 PET CZ CAP 0.100000 12.0110 0 39119 GT 6 PET C2 CL 0.630000 12.0110 0 39120 GT 6 PET O21 OBL -0.520000 15.9990 0 39121 GT 6 PET O22 OSL -0.340000 15.9990 0 39122 GT 6 PET C4 CTL2 -0.050000 12.0110 0 39123 GT 6 PET H41 HAL2 0.090000 1.0080 0 39124 GT 6 PET H42 HAL2 0.090000 1.0080 0 39125 GT 7 PET CD1 CAP -0.115000 12.0110 0 39126 GT 7 PET HD1 HP 0.115000 1.0080 0 39127 GT 7 PET CE1 CAP -0.115000 12.0110 0 39128 GT 7 PET HE1 HP 0.115000 1.0080 0 39129 GT 7 PET CD2 CAP -0.115000 12.0110 0 39130 GT 7 PET HD2 HP 0.115000 1.0080 0 39131 GT 7 PET CE2 CAP -0.115000 12.0110 0 39132 GT 7 PET HE2 HP 0.115000 1.0080 0 39133 GT 7 PET CG CAP 0.100000 12.0110 0 39134 GT 7 PET C1 CL 0.630000 12.0110 0 39135 GT 7 PET O11 OBL -0.520000 15.9990 0 39136 GT 7 PET O12 OSL -0.340000 15.9990 0 39137 GT 7 PET C3 CTL2 -0.050000 12.0110 0 39138 GT 7 PET H31 HAL2 0.090000 1.0080 0 39139 GT 7 PET H32 HAL2 0.090000 1.0080 0 39140 GT 7 PET CZ CAP 0.100000 12.0110 0 39141 GT 7 PET C2 CL 0.630000 12.0110 0 39142 GT 7 PET O21 OBL -0.520000 15.9990 0 39143 GT 7 PET O22 OSL -0.340000 15.9990 0 39144 GT 7 PET C4 CTL2 -0.050000 12.0110 0 39145 GT 7 PET H41 HAL2 0.090000 1.0080 0 39146 GT 7 PET H42 HAL2 0.090000 1.0080 0 39147 GT 8 PET CD1 CAP -0.115000 12.0110 0 39148 GT 8 PET HD1 HP 0.115000 1.0080 0 39149 GT 8 PET CE1 CAP -0.115000 12.0110 0 39150 GT 8 PET HE1 HP 0.115000 1.0080 0 39151 GT 8 PET CD2 CAP -0.115000 12.0110 0 39152 GT 8 PET HD2 HP 0.115000 1.0080 0 39153 GT 8 PET CE2 CAP -0.115000 12.0110 0 39154 GT 8 PET HE2 HP 0.115000 1.0080 0 39155 GT 8 PET CG CAP 0.100000 12.0110 0 39156 GT 8 PET C1 CL 0.630000 12.0110 0 39157 GT 8 PET O11 OBL -0.520000 15.9990 0 39158 GT 8 PET O12 OSL -0.340000 15.9990 0 39159 GT 8 PET C3 CTL2 -0.050000 12.0110 0 39160 GT 8 PET H31 HAL2 0.090000 1.0080 0 39161 GT 8 PET H32 HAL2 0.090000 1.0080 0 39162 GT 8 PET CZ CAP 0.100000 12.0110 0 39163 GT 8 PET C2 CL 0.630000 12.0110 0 39164 GT 8 PET O21 OBL -0.520000 15.9990 0 39165 GT 8 PET O22 OSL -0.340000 15.9990 0 39166 GT 8 PET C4 CTL2 -0.050000 12.0110 0 39167 GT 8 PET H41 HAL2 0.090000 1.0080 0 39168 GT 8 PET H42 HAL2 0.090000 1.0080 0 39169 GT 9 PET C1 CD 0.750000 12.0110 0 39170 GT 9 PET O11 OB -0.550000 15.9990 0 39171 GT 9 PET O12 OH1 -0.610000 15.9990 0 39172 GT 9 PET CG CAP -0.030000 12.0110 0 39173 GT 9 PET H12 H 0.440000 1.0080 0 39174 GT 9 PET CD1 CAP -0.115000 12.0110 0 39175 GT 9 PET HD1 HP 0.115000 1.0080 0 39176 GT 9 PET CE1 CAP -0.115000 12.0110 0 39177 GT 9 PET HE1 HP 0.115000 1.0080 0 39178 GT 9 PET CD2 CAP -0.115000 12.0110 0 39179 GT 9 PET HD2 HP 0.115000 1.0080 0 39180 GT 9 PET CE2 CAP -0.115000 12.0110 0 39181 GT 9 PET HE2 HP 0.115000 1.0080 0 39182 GT 9 PET CZ CAP 0.100000 12.0110 0 39183 GT 9 PET C2 CL 0.630000 12.0110 0 39184 GT 9 PET O21 OBL -0.520000 15.9990 0 39185 GT 9 PET O22 OSL -0.340000 15.9990 0 39186 GT 9 PET C4 CTL2 -0.050000 12.0110 0 39187 GT 9 PET H41 HAL2 0.090000 1.0080 0 39188 GT 9 PET H42 HAL2 0.090000 1.0080 0 39189 GU 1 PET C2 CD 0.750000 12.0110 0 39190 GU 1 PET O21 OB -0.550000 15.9990 0 39191 GU 1 PET O22 OH1 -0.610000 15.9990 0 39192 GU 1 PET CZ CAP -0.030000 12.0110 0 39193 GU 1 PET H22 H 0.440000 1.0080 0 39194 GU 1 PET CD1 CAP -0.115000 12.0110 0 39195 GU 1 PET HD1 HP 0.115000 1.0080 0 39196 GU 1 PET CE1 CAP -0.115000 12.0110 0 39197 GU 1 PET HE1 HP 0.115000 1.0080 0 39198 GU 1 PET CD2 CAP -0.115000 12.0110 0 39199 GU 1 PET HD2 HP 0.115000 1.0080 0 39200 GU 1 PET CE2 CAP -0.115000 12.0110 0 39201 GU 1 PET HE2 HP 0.115000 1.0080 0 39202 GU 1 PET CG CAP 0.100000 12.0110 0 39203 GU 1 PET C1 CL 0.630000 12.0110 0 39204 GU 1 PET O11 OBL -0.520000 15.9990 0 39205 GU 1 PET O12 OSL -0.340000 15.9990 0 39206 GU 1 PET C3 CTL2 -0.050000 12.0110 0 39207 GU 1 PET H31 HAL2 0.090000 1.0080 0 39208 GU 1 PET H32 HAL2 0.090000 1.0080 0 39209 GU 2 PET CD1 CAP -0.115000 12.0110 0 39210 GU 2 PET HD1 HP 0.115000 1.0080 0 39211 GU 2 PET CE1 CAP -0.115000 12.0110 0 39212 GU 2 PET HE1 HP 0.115000 1.0080 0 39213 GU 2 PET CD2 CAP -0.115000 12.0110 0 39214 GU 2 PET HD2 HP 0.115000 1.0080 0 39215 GU 2 PET CE2 CAP -0.115000 12.0110 0 39216 GU 2 PET HE2 HP 0.115000 1.0080 0 39217 GU 2 PET CG CAP 0.100000 12.0110 0 39218 GU 2 PET C1 CL 0.630000 12.0110 0 39219 GU 2 PET O11 OBL -0.520000 15.9990 0 39220 GU 2 PET O12 OSL -0.340000 15.9990 0 39221 GU 2 PET C3 CTL2 -0.050000 12.0110 0 39222 GU 2 PET H31 HAL2 0.090000 1.0080 0 39223 GU 2 PET H32 HAL2 0.090000 1.0080 0 39224 GU 2 PET CZ CAP 0.100000 12.0110 0 39225 GU 2 PET C2 CL 0.630000 12.0110 0 39226 GU 2 PET O21 OBL -0.520000 15.9990 0 39227 GU 2 PET O22 OSL -0.340000 15.9990 0 39228 GU 2 PET C4 CTL2 -0.050000 12.0110 0 39229 GU 2 PET H41 HAL2 0.090000 1.0080 0 39230 GU 2 PET H42 HAL2 0.090000 1.0080 0 39231 GU 3 PET CD1 CAP -0.115000 12.0110 0 39232 GU 3 PET HD1 HP 0.115000 1.0080 0 39233 GU 3 PET CE1 CAP -0.115000 12.0110 0 39234 GU 3 PET HE1 HP 0.115000 1.0080 0 39235 GU 3 PET CD2 CAP -0.115000 12.0110 0 39236 GU 3 PET HD2 HP 0.115000 1.0080 0 39237 GU 3 PET CE2 CAP -0.115000 12.0110 0 39238 GU 3 PET HE2 HP 0.115000 1.0080 0 39239 GU 3 PET CG CAP 0.100000 12.0110 0 39240 GU 3 PET C1 CL 0.630000 12.0110 0 39241 GU 3 PET O11 OBL -0.520000 15.9990 0 39242 GU 3 PET O12 OSL -0.340000 15.9990 0 39243 GU 3 PET C3 CTL2 -0.050000 12.0110 0 39244 GU 3 PET H31 HAL2 0.090000 1.0080 0 39245 GU 3 PET H32 HAL2 0.090000 1.0080 0 39246 GU 3 PET CZ CAP 0.100000 12.0110 0 39247 GU 3 PET C2 CL 0.630000 12.0110 0 39248 GU 3 PET O21 OBL -0.520000 15.9990 0 39249 GU 3 PET O22 OSL -0.340000 15.9990 0 39250 GU 3 PET C4 CTL2 -0.050000 12.0110 0 39251 GU 3 PET H41 HAL2 0.090000 1.0080 0 39252 GU 3 PET H42 HAL2 0.090000 1.0080 0 39253 GU 4 PET CD1 CAP -0.115000 12.0110 0 39254 GU 4 PET HD1 HP 0.115000 1.0080 0 39255 GU 4 PET CE1 CAP -0.115000 12.0110 0 39256 GU 4 PET HE1 HP 0.115000 1.0080 0 39257 GU 4 PET CD2 CAP -0.115000 12.0110 0 39258 GU 4 PET HD2 HP 0.115000 1.0080 0 39259 GU 4 PET CE2 CAP -0.115000 12.0110 0 39260 GU 4 PET HE2 HP 0.115000 1.0080 0 39261 GU 4 PET CG CAP 0.100000 12.0110 0 39262 GU 4 PET C1 CL 0.630000 12.0110 0 39263 GU 4 PET O11 OBL -0.520000 15.9990 0 39264 GU 4 PET O12 OSL -0.340000 15.9990 0 39265 GU 4 PET C3 CTL2 -0.050000 12.0110 0 39266 GU 4 PET H31 HAL2 0.090000 1.0080 0 39267 GU 4 PET H32 HAL2 0.090000 1.0080 0 39268 GU 4 PET CZ CAP 0.100000 12.0110 0 39269 GU 4 PET C2 CL 0.630000 12.0110 0 39270 GU 4 PET O21 OBL -0.520000 15.9990 0 39271 GU 4 PET O22 OSL -0.340000 15.9990 0 39272 GU 4 PET C4 CTL2 -0.050000 12.0110 0 39273 GU 4 PET H41 HAL2 0.090000 1.0080 0 39274 GU 4 PET H42 HAL2 0.090000 1.0080 0 39275 GU 5 PET CD1 CAP -0.115000 12.0110 0 39276 GU 5 PET HD1 HP 0.115000 1.0080 0 39277 GU 5 PET CE1 CAP -0.115000 12.0110 0 39278 GU 5 PET HE1 HP 0.115000 1.0080 0 39279 GU 5 PET CD2 CAP -0.115000 12.0110 0 39280 GU 5 PET HD2 HP 0.115000 1.0080 0 39281 GU 5 PET CE2 CAP -0.115000 12.0110 0 39282 GU 5 PET HE2 HP 0.115000 1.0080 0 39283 GU 5 PET CG CAP 0.100000 12.0110 0 39284 GU 5 PET C1 CL 0.630000 12.0110 0 39285 GU 5 PET O11 OBL -0.520000 15.9990 0 39286 GU 5 PET O12 OSL -0.340000 15.9990 0 39287 GU 5 PET C3 CTL2 -0.050000 12.0110 0 39288 GU 5 PET H31 HAL2 0.090000 1.0080 0 39289 GU 5 PET H32 HAL2 0.090000 1.0080 0 39290 GU 5 PET CZ CAP 0.100000 12.0110 0 39291 GU 5 PET C2 CL 0.630000 12.0110 0 39292 GU 5 PET O21 OBL -0.520000 15.9990 0 39293 GU 5 PET O22 OSL -0.340000 15.9990 0 39294 GU 5 PET C4 CTL2 -0.050000 12.0110 0 39295 GU 5 PET H41 HAL2 0.090000 1.0080 0 39296 GU 5 PET H42 HAL2 0.090000 1.0080 0 39297 GU 6 PET CD1 CAP -0.115000 12.0110 0 39298 GU 6 PET HD1 HP 0.115000 1.0080 0 39299 GU 6 PET CE1 CAP -0.115000 12.0110 0 39300 GU 6 PET HE1 HP 0.115000 1.0080 0 39301 GU 6 PET CD2 CAP -0.115000 12.0110 0 39302 GU 6 PET HD2 HP 0.115000 1.0080 0 39303 GU 6 PET CE2 CAP -0.115000 12.0110 0 39304 GU 6 PET HE2 HP 0.115000 1.0080 0 39305 GU 6 PET CG CAP 0.100000 12.0110 0 39306 GU 6 PET C1 CL 0.630000 12.0110 0 39307 GU 6 PET O11 OBL -0.520000 15.9990 0 39308 GU 6 PET O12 OSL -0.340000 15.9990 0 39309 GU 6 PET C3 CTL2 -0.050000 12.0110 0 39310 GU 6 PET H31 HAL2 0.090000 1.0080 0 39311 GU 6 PET H32 HAL2 0.090000 1.0080 0 39312 GU 6 PET CZ CAP 0.100000 12.0110 0 39313 GU 6 PET C2 CL 0.630000 12.0110 0 39314 GU 6 PET O21 OBL -0.520000 15.9990 0 39315 GU 6 PET O22 OSL -0.340000 15.9990 0 39316 GU 6 PET C4 CTL2 -0.050000 12.0110 0 39317 GU 6 PET H41 HAL2 0.090000 1.0080 0 39318 GU 6 PET H42 HAL2 0.090000 1.0080 0 39319 GU 7 PET CD1 CAP -0.115000 12.0110 0 39320 GU 7 PET HD1 HP 0.115000 1.0080 0 39321 GU 7 PET CE1 CAP -0.115000 12.0110 0 39322 GU 7 PET HE1 HP 0.115000 1.0080 0 39323 GU 7 PET CD2 CAP -0.115000 12.0110 0 39324 GU 7 PET HD2 HP 0.115000 1.0080 0 39325 GU 7 PET CE2 CAP -0.115000 12.0110 0 39326 GU 7 PET HE2 HP 0.115000 1.0080 0 39327 GU 7 PET CG CAP 0.100000 12.0110 0 39328 GU 7 PET C1 CL 0.630000 12.0110 0 39329 GU 7 PET O11 OBL -0.520000 15.9990 0 39330 GU 7 PET O12 OSL -0.340000 15.9990 0 39331 GU 7 PET C3 CTL2 -0.050000 12.0110 0 39332 GU 7 PET H31 HAL2 0.090000 1.0080 0 39333 GU 7 PET H32 HAL2 0.090000 1.0080 0 39334 GU 7 PET CZ CAP 0.100000 12.0110 0 39335 GU 7 PET C2 CL 0.630000 12.0110 0 39336 GU 7 PET O21 OBL -0.520000 15.9990 0 39337 GU 7 PET O22 OSL -0.340000 15.9990 0 39338 GU 7 PET C4 CTL2 -0.050000 12.0110 0 39339 GU 7 PET H41 HAL2 0.090000 1.0080 0 39340 GU 7 PET H42 HAL2 0.090000 1.0080 0 39341 GU 8 PET CD1 CAP -0.115000 12.0110 0 39342 GU 8 PET HD1 HP 0.115000 1.0080 0 39343 GU 8 PET CE1 CAP -0.115000 12.0110 0 39344 GU 8 PET HE1 HP 0.115000 1.0080 0 39345 GU 8 PET CD2 CAP -0.115000 12.0110 0 39346 GU 8 PET HD2 HP 0.115000 1.0080 0 39347 GU 8 PET CE2 CAP -0.115000 12.0110 0 39348 GU 8 PET HE2 HP 0.115000 1.0080 0 39349 GU 8 PET CG CAP 0.100000 12.0110 0 39350 GU 8 PET C1 CL 0.630000 12.0110 0 39351 GU 8 PET O11 OBL -0.520000 15.9990 0 39352 GU 8 PET O12 OSL -0.340000 15.9990 0 39353 GU 8 PET C3 CTL2 -0.050000 12.0110 0 39354 GU 8 PET H31 HAL2 0.090000 1.0080 0 39355 GU 8 PET H32 HAL2 0.090000 1.0080 0 39356 GU 8 PET CZ CAP 0.100000 12.0110 0 39357 GU 8 PET C2 CL 0.630000 12.0110 0 39358 GU 8 PET O21 OBL -0.520000 15.9990 0 39359 GU 8 PET O22 OSL -0.340000 15.9990 0 39360 GU 8 PET C4 CTL2 -0.050000 12.0110 0 39361 GU 8 PET H41 HAL2 0.090000 1.0080 0 39362 GU 8 PET H42 HAL2 0.090000 1.0080 0 39363 GU 9 PET C1 CD 0.750000 12.0110 0 39364 GU 9 PET O11 OB -0.550000 15.9990 0 39365 GU 9 PET O12 OH1 -0.610000 15.9990 0 39366 GU 9 PET CG CAP -0.030000 12.0110 0 39367 GU 9 PET H12 H 0.440000 1.0080 0 39368 GU 9 PET CD1 CAP -0.115000 12.0110 0 39369 GU 9 PET HD1 HP 0.115000 1.0080 0 39370 GU 9 PET CE1 CAP -0.115000 12.0110 0 39371 GU 9 PET HE1 HP 0.115000 1.0080 0 39372 GU 9 PET CD2 CAP -0.115000 12.0110 0 39373 GU 9 PET HD2 HP 0.115000 1.0080 0 39374 GU 9 PET CE2 CAP -0.115000 12.0110 0 39375 GU 9 PET HE2 HP 0.115000 1.0080 0 39376 GU 9 PET CZ CAP 0.100000 12.0110 0 39377 GU 9 PET C2 CL 0.630000 12.0110 0 39378 GU 9 PET O21 OBL -0.520000 15.9990 0 39379 GU 9 PET O22 OSL -0.340000 15.9990 0 39380 GU 9 PET C4 CTL2 -0.050000 12.0110 0 39381 GU 9 PET H41 HAL2 0.090000 1.0080 0 39382 GU 9 PET H42 HAL2 0.090000 1.0080 0 39383 GV 1 PET C2 CD 0.750000 12.0110 0 39384 GV 1 PET O21 OB -0.550000 15.9990 0 39385 GV 1 PET O22 OH1 -0.610000 15.9990 0 39386 GV 1 PET CZ CAP -0.030000 12.0110 0 39387 GV 1 PET H22 H 0.440000 1.0080 0 39388 GV 1 PET CD1 CAP -0.115000 12.0110 0 39389 GV 1 PET HD1 HP 0.115000 1.0080 0 39390 GV 1 PET CE1 CAP -0.115000 12.0110 0 39391 GV 1 PET HE1 HP 0.115000 1.0080 0 39392 GV 1 PET CD2 CAP -0.115000 12.0110 0 39393 GV 1 PET HD2 HP 0.115000 1.0080 0 39394 GV 1 PET CE2 CAP -0.115000 12.0110 0 39395 GV 1 PET HE2 HP 0.115000 1.0080 0 39396 GV 1 PET CG CAP 0.100000 12.0110 0 39397 GV 1 PET C1 CL 0.630000 12.0110 0 39398 GV 1 PET O11 OBL -0.520000 15.9990 0 39399 GV 1 PET O12 OSL -0.340000 15.9990 0 39400 GV 1 PET C3 CTL2 -0.050000 12.0110 0 39401 GV 1 PET H31 HAL2 0.090000 1.0080 0 39402 GV 1 PET H32 HAL2 0.090000 1.0080 0 39403 GV 2 PET CD1 CAP -0.115000 12.0110 0 39404 GV 2 PET HD1 HP 0.115000 1.0080 0 39405 GV 2 PET CE1 CAP -0.115000 12.0110 0 39406 GV 2 PET HE1 HP 0.115000 1.0080 0 39407 GV 2 PET CD2 CAP -0.115000 12.0110 0 39408 GV 2 PET HD2 HP 0.115000 1.0080 0 39409 GV 2 PET CE2 CAP -0.115000 12.0110 0 39410 GV 2 PET HE2 HP 0.115000 1.0080 0 39411 GV 2 PET CG CAP 0.100000 12.0110 0 39412 GV 2 PET C1 CL 0.630000 12.0110 0 39413 GV 2 PET O11 OBL -0.520000 15.9990 0 39414 GV 2 PET O12 OSL -0.340000 15.9990 0 39415 GV 2 PET C3 CTL2 -0.050000 12.0110 0 39416 GV 2 PET H31 HAL2 0.090000 1.0080 0 39417 GV 2 PET H32 HAL2 0.090000 1.0080 0 39418 GV 2 PET CZ CAP 0.100000 12.0110 0 39419 GV 2 PET C2 CL 0.630000 12.0110 0 39420 GV 2 PET O21 OBL -0.520000 15.9990 0 39421 GV 2 PET O22 OSL -0.340000 15.9990 0 39422 GV 2 PET C4 CTL2 -0.050000 12.0110 0 39423 GV 2 PET H41 HAL2 0.090000 1.0080 0 39424 GV 2 PET H42 HAL2 0.090000 1.0080 0 39425 GV 3 PET CD1 CAP -0.115000 12.0110 0 39426 GV 3 PET HD1 HP 0.115000 1.0080 0 39427 GV 3 PET CE1 CAP -0.115000 12.0110 0 39428 GV 3 PET HE1 HP 0.115000 1.0080 0 39429 GV 3 PET CD2 CAP -0.115000 12.0110 0 39430 GV 3 PET HD2 HP 0.115000 1.0080 0 39431 GV 3 PET CE2 CAP -0.115000 12.0110 0 39432 GV 3 PET HE2 HP 0.115000 1.0080 0 39433 GV 3 PET CG CAP 0.100000 12.0110 0 39434 GV 3 PET C1 CL 0.630000 12.0110 0 39435 GV 3 PET O11 OBL -0.520000 15.9990 0 39436 GV 3 PET O12 OSL -0.340000 15.9990 0 39437 GV 3 PET C3 CTL2 -0.050000 12.0110 0 39438 GV 3 PET H31 HAL2 0.090000 1.0080 0 39439 GV 3 PET H32 HAL2 0.090000 1.0080 0 39440 GV 3 PET CZ CAP 0.100000 12.0110 0 39441 GV 3 PET C2 CL 0.630000 12.0110 0 39442 GV 3 PET O21 OBL -0.520000 15.9990 0 39443 GV 3 PET O22 OSL -0.340000 15.9990 0 39444 GV 3 PET C4 CTL2 -0.050000 12.0110 0 39445 GV 3 PET H41 HAL2 0.090000 1.0080 0 39446 GV 3 PET H42 HAL2 0.090000 1.0080 0 39447 GV 4 PET CD1 CAP -0.115000 12.0110 0 39448 GV 4 PET HD1 HP 0.115000 1.0080 0 39449 GV 4 PET CE1 CAP -0.115000 12.0110 0 39450 GV 4 PET HE1 HP 0.115000 1.0080 0 39451 GV 4 PET CD2 CAP -0.115000 12.0110 0 39452 GV 4 PET HD2 HP 0.115000 1.0080 0 39453 GV 4 PET CE2 CAP -0.115000 12.0110 0 39454 GV 4 PET HE2 HP 0.115000 1.0080 0 39455 GV 4 PET CG CAP 0.100000 12.0110 0 39456 GV 4 PET C1 CL 0.630000 12.0110 0 39457 GV 4 PET O11 OBL -0.520000 15.9990 0 39458 GV 4 PET O12 OSL -0.340000 15.9990 0 39459 GV 4 PET C3 CTL2 -0.050000 12.0110 0 39460 GV 4 PET H31 HAL2 0.090000 1.0080 0 39461 GV 4 PET H32 HAL2 0.090000 1.0080 0 39462 GV 4 PET CZ CAP 0.100000 12.0110 0 39463 GV 4 PET C2 CL 0.630000 12.0110 0 39464 GV 4 PET O21 OBL -0.520000 15.9990 0 39465 GV 4 PET O22 OSL -0.340000 15.9990 0 39466 GV 4 PET C4 CTL2 -0.050000 12.0110 0 39467 GV 4 PET H41 HAL2 0.090000 1.0080 0 39468 GV 4 PET H42 HAL2 0.090000 1.0080 0 39469 GV 5 PET CD1 CAP -0.115000 12.0110 0 39470 GV 5 PET HD1 HP 0.115000 1.0080 0 39471 GV 5 PET CE1 CAP -0.115000 12.0110 0 39472 GV 5 PET HE1 HP 0.115000 1.0080 0 39473 GV 5 PET CD2 CAP -0.115000 12.0110 0 39474 GV 5 PET HD2 HP 0.115000 1.0080 0 39475 GV 5 PET CE2 CAP -0.115000 12.0110 0 39476 GV 5 PET HE2 HP 0.115000 1.0080 0 39477 GV 5 PET CG CAP 0.100000 12.0110 0 39478 GV 5 PET C1 CL 0.630000 12.0110 0 39479 GV 5 PET O11 OBL -0.520000 15.9990 0 39480 GV 5 PET O12 OSL -0.340000 15.9990 0 39481 GV 5 PET C3 CTL2 -0.050000 12.0110 0 39482 GV 5 PET H31 HAL2 0.090000 1.0080 0 39483 GV 5 PET H32 HAL2 0.090000 1.0080 0 39484 GV 5 PET CZ CAP 0.100000 12.0110 0 39485 GV 5 PET C2 CL 0.630000 12.0110 0 39486 GV 5 PET O21 OBL -0.520000 15.9990 0 39487 GV 5 PET O22 OSL -0.340000 15.9990 0 39488 GV 5 PET C4 CTL2 -0.050000 12.0110 0 39489 GV 5 PET H41 HAL2 0.090000 1.0080 0 39490 GV 5 PET H42 HAL2 0.090000 1.0080 0 39491 GV 6 PET CD1 CAP -0.115000 12.0110 0 39492 GV 6 PET HD1 HP 0.115000 1.0080 0 39493 GV 6 PET CE1 CAP -0.115000 12.0110 0 39494 GV 6 PET HE1 HP 0.115000 1.0080 0 39495 GV 6 PET CD2 CAP -0.115000 12.0110 0 39496 GV 6 PET HD2 HP 0.115000 1.0080 0 39497 GV 6 PET CE2 CAP -0.115000 12.0110 0 39498 GV 6 PET HE2 HP 0.115000 1.0080 0 39499 GV 6 PET CG CAP 0.100000 12.0110 0 39500 GV 6 PET C1 CL 0.630000 12.0110 0 39501 GV 6 PET O11 OBL -0.520000 15.9990 0 39502 GV 6 PET O12 OSL -0.340000 15.9990 0 39503 GV 6 PET C3 CTL2 -0.050000 12.0110 0 39504 GV 6 PET H31 HAL2 0.090000 1.0080 0 39505 GV 6 PET H32 HAL2 0.090000 1.0080 0 39506 GV 6 PET CZ CAP 0.100000 12.0110 0 39507 GV 6 PET C2 CL 0.630000 12.0110 0 39508 GV 6 PET O21 OBL -0.520000 15.9990 0 39509 GV 6 PET O22 OSL -0.340000 15.9990 0 39510 GV 6 PET C4 CTL2 -0.050000 12.0110 0 39511 GV 6 PET H41 HAL2 0.090000 1.0080 0 39512 GV 6 PET H42 HAL2 0.090000 1.0080 0 39513 GV 7 PET CD1 CAP -0.115000 12.0110 0 39514 GV 7 PET HD1 HP 0.115000 1.0080 0 39515 GV 7 PET CE1 CAP -0.115000 12.0110 0 39516 GV 7 PET HE1 HP 0.115000 1.0080 0 39517 GV 7 PET CD2 CAP -0.115000 12.0110 0 39518 GV 7 PET HD2 HP 0.115000 1.0080 0 39519 GV 7 PET CE2 CAP -0.115000 12.0110 0 39520 GV 7 PET HE2 HP 0.115000 1.0080 0 39521 GV 7 PET CG CAP 0.100000 12.0110 0 39522 GV 7 PET C1 CL 0.630000 12.0110 0 39523 GV 7 PET O11 OBL -0.520000 15.9990 0 39524 GV 7 PET O12 OSL -0.340000 15.9990 0 39525 GV 7 PET C3 CTL2 -0.050000 12.0110 0 39526 GV 7 PET H31 HAL2 0.090000 1.0080 0 39527 GV 7 PET H32 HAL2 0.090000 1.0080 0 39528 GV 7 PET CZ CAP 0.100000 12.0110 0 39529 GV 7 PET C2 CL 0.630000 12.0110 0 39530 GV 7 PET O21 OBL -0.520000 15.9990 0 39531 GV 7 PET O22 OSL -0.340000 15.9990 0 39532 GV 7 PET C4 CTL2 -0.050000 12.0110 0 39533 GV 7 PET H41 HAL2 0.090000 1.0080 0 39534 GV 7 PET H42 HAL2 0.090000 1.0080 0 39535 GV 8 PET CD1 CAP -0.115000 12.0110 0 39536 GV 8 PET HD1 HP 0.115000 1.0080 0 39537 GV 8 PET CE1 CAP -0.115000 12.0110 0 39538 GV 8 PET HE1 HP 0.115000 1.0080 0 39539 GV 8 PET CD2 CAP -0.115000 12.0110 0 39540 GV 8 PET HD2 HP 0.115000 1.0080 0 39541 GV 8 PET CE2 CAP -0.115000 12.0110 0 39542 GV 8 PET HE2 HP 0.115000 1.0080 0 39543 GV 8 PET CG CAP 0.100000 12.0110 0 39544 GV 8 PET C1 CL 0.630000 12.0110 0 39545 GV 8 PET O11 OBL -0.520000 15.9990 0 39546 GV 8 PET O12 OSL -0.340000 15.9990 0 39547 GV 8 PET C3 CTL2 -0.050000 12.0110 0 39548 GV 8 PET H31 HAL2 0.090000 1.0080 0 39549 GV 8 PET H32 HAL2 0.090000 1.0080 0 39550 GV 8 PET CZ CAP 0.100000 12.0110 0 39551 GV 8 PET C2 CL 0.630000 12.0110 0 39552 GV 8 PET O21 OBL -0.520000 15.9990 0 39553 GV 8 PET O22 OSL -0.340000 15.9990 0 39554 GV 8 PET C4 CTL2 -0.050000 12.0110 0 39555 GV 8 PET H41 HAL2 0.090000 1.0080 0 39556 GV 8 PET H42 HAL2 0.090000 1.0080 0 39557 GV 9 PET C1 CD 0.750000 12.0110 0 39558 GV 9 PET O11 OB -0.550000 15.9990 0 39559 GV 9 PET O12 OH1 -0.610000 15.9990 0 39560 GV 9 PET CG CAP -0.030000 12.0110 0 39561 GV 9 PET H12 H 0.440000 1.0080 0 39562 GV 9 PET CD1 CAP -0.115000 12.0110 0 39563 GV 9 PET HD1 HP 0.115000 1.0080 0 39564 GV 9 PET CE1 CAP -0.115000 12.0110 0 39565 GV 9 PET HE1 HP 0.115000 1.0080 0 39566 GV 9 PET CD2 CAP -0.115000 12.0110 0 39567 GV 9 PET HD2 HP 0.115000 1.0080 0 39568 GV 9 PET CE2 CAP -0.115000 12.0110 0 39569 GV 9 PET HE2 HP 0.115000 1.0080 0 39570 GV 9 PET CZ CAP 0.100000 12.0110 0 39571 GV 9 PET C2 CL 0.630000 12.0110 0 39572 GV 9 PET O21 OBL -0.520000 15.9990 0 39573 GV 9 PET O22 OSL -0.340000 15.9990 0 39574 GV 9 PET C4 CTL2 -0.050000 12.0110 0 39575 GV 9 PET H41 HAL2 0.090000 1.0080 0 39576 GV 9 PET H42 HAL2 0.090000 1.0080 0 39577 GW 1 PET C2 CD 0.750000 12.0110 0 39578 GW 1 PET O21 OB -0.550000 15.9990 0 39579 GW 1 PET O22 OH1 -0.610000 15.9990 0 39580 GW 1 PET CZ CAP -0.030000 12.0110 0 39581 GW 1 PET H22 H 0.440000 1.0080 0 39582 GW 1 PET CD1 CAP -0.115000 12.0110 0 39583 GW 1 PET HD1 HP 0.115000 1.0080 0 39584 GW 1 PET CE1 CAP -0.115000 12.0110 0 39585 GW 1 PET HE1 HP 0.115000 1.0080 0 39586 GW 1 PET CD2 CAP -0.115000 12.0110 0 39587 GW 1 PET HD2 HP 0.115000 1.0080 0 39588 GW 1 PET CE2 CAP -0.115000 12.0110 0 39589 GW 1 PET HE2 HP 0.115000 1.0080 0 39590 GW 1 PET CG CAP 0.100000 12.0110 0 39591 GW 1 PET C1 CL 0.630000 12.0110 0 39592 GW 1 PET O11 OBL -0.520000 15.9990 0 39593 GW 1 PET O12 OSL -0.340000 15.9990 0 39594 GW 1 PET C3 CTL2 -0.050000 12.0110 0 39595 GW 1 PET H31 HAL2 0.090000 1.0080 0 39596 GW 1 PET H32 HAL2 0.090000 1.0080 0 39597 GW 2 PET CD1 CAP -0.115000 12.0110 0 39598 GW 2 PET HD1 HP 0.115000 1.0080 0 39599 GW 2 PET CE1 CAP -0.115000 12.0110 0 39600 GW 2 PET HE1 HP 0.115000 1.0080 0 39601 GW 2 PET CD2 CAP -0.115000 12.0110 0 39602 GW 2 PET HD2 HP 0.115000 1.0080 0 39603 GW 2 PET CE2 CAP -0.115000 12.0110 0 39604 GW 2 PET HE2 HP 0.115000 1.0080 0 39605 GW 2 PET CG CAP 0.100000 12.0110 0 39606 GW 2 PET C1 CL 0.630000 12.0110 0 39607 GW 2 PET O11 OBL -0.520000 15.9990 0 39608 GW 2 PET O12 OSL -0.340000 15.9990 0 39609 GW 2 PET C3 CTL2 -0.050000 12.0110 0 39610 GW 2 PET H31 HAL2 0.090000 1.0080 0 39611 GW 2 PET H32 HAL2 0.090000 1.0080 0 39612 GW 2 PET CZ CAP 0.100000 12.0110 0 39613 GW 2 PET C2 CL 0.630000 12.0110 0 39614 GW 2 PET O21 OBL -0.520000 15.9990 0 39615 GW 2 PET O22 OSL -0.340000 15.9990 0 39616 GW 2 PET C4 CTL2 -0.050000 12.0110 0 39617 GW 2 PET H41 HAL2 0.090000 1.0080 0 39618 GW 2 PET H42 HAL2 0.090000 1.0080 0 39619 GW 3 PET CD1 CAP -0.115000 12.0110 0 39620 GW 3 PET HD1 HP 0.115000 1.0080 0 39621 GW 3 PET CE1 CAP -0.115000 12.0110 0 39622 GW 3 PET HE1 HP 0.115000 1.0080 0 39623 GW 3 PET CD2 CAP -0.115000 12.0110 0 39624 GW 3 PET HD2 HP 0.115000 1.0080 0 39625 GW 3 PET CE2 CAP -0.115000 12.0110 0 39626 GW 3 PET HE2 HP 0.115000 1.0080 0 39627 GW 3 PET CG CAP 0.100000 12.0110 0 39628 GW 3 PET C1 CL 0.630000 12.0110 0 39629 GW 3 PET O11 OBL -0.520000 15.9990 0 39630 GW 3 PET O12 OSL -0.340000 15.9990 0 39631 GW 3 PET C3 CTL2 -0.050000 12.0110 0 39632 GW 3 PET H31 HAL2 0.090000 1.0080 0 39633 GW 3 PET H32 HAL2 0.090000 1.0080 0 39634 GW 3 PET CZ CAP 0.100000 12.0110 0 39635 GW 3 PET C2 CL 0.630000 12.0110 0 39636 GW 3 PET O21 OBL -0.520000 15.9990 0 39637 GW 3 PET O22 OSL -0.340000 15.9990 0 39638 GW 3 PET C4 CTL2 -0.050000 12.0110 0 39639 GW 3 PET H41 HAL2 0.090000 1.0080 0 39640 GW 3 PET H42 HAL2 0.090000 1.0080 0 39641 GW 4 PET CD1 CAP -0.115000 12.0110 0 39642 GW 4 PET HD1 HP 0.115000 1.0080 0 39643 GW 4 PET CE1 CAP -0.115000 12.0110 0 39644 GW 4 PET HE1 HP 0.115000 1.0080 0 39645 GW 4 PET CD2 CAP -0.115000 12.0110 0 39646 GW 4 PET HD2 HP 0.115000 1.0080 0 39647 GW 4 PET CE2 CAP -0.115000 12.0110 0 39648 GW 4 PET HE2 HP 0.115000 1.0080 0 39649 GW 4 PET CG CAP 0.100000 12.0110 0 39650 GW 4 PET C1 CL 0.630000 12.0110 0 39651 GW 4 PET O11 OBL -0.520000 15.9990 0 39652 GW 4 PET O12 OSL -0.340000 15.9990 0 39653 GW 4 PET C3 CTL2 -0.050000 12.0110 0 39654 GW 4 PET H31 HAL2 0.090000 1.0080 0 39655 GW 4 PET H32 HAL2 0.090000 1.0080 0 39656 GW 4 PET CZ CAP 0.100000 12.0110 0 39657 GW 4 PET C2 CL 0.630000 12.0110 0 39658 GW 4 PET O21 OBL -0.520000 15.9990 0 39659 GW 4 PET O22 OSL -0.340000 15.9990 0 39660 GW 4 PET C4 CTL2 -0.050000 12.0110 0 39661 GW 4 PET H41 HAL2 0.090000 1.0080 0 39662 GW 4 PET H42 HAL2 0.090000 1.0080 0 39663 GW 5 PET CD1 CAP -0.115000 12.0110 0 39664 GW 5 PET HD1 HP 0.115000 1.0080 0 39665 GW 5 PET CE1 CAP -0.115000 12.0110 0 39666 GW 5 PET HE1 HP 0.115000 1.0080 0 39667 GW 5 PET CD2 CAP -0.115000 12.0110 0 39668 GW 5 PET HD2 HP 0.115000 1.0080 0 39669 GW 5 PET CE2 CAP -0.115000 12.0110 0 39670 GW 5 PET HE2 HP 0.115000 1.0080 0 39671 GW 5 PET CG CAP 0.100000 12.0110 0 39672 GW 5 PET C1 CL 0.630000 12.0110 0 39673 GW 5 PET O11 OBL -0.520000 15.9990 0 39674 GW 5 PET O12 OSL -0.340000 15.9990 0 39675 GW 5 PET C3 CTL2 -0.050000 12.0110 0 39676 GW 5 PET H31 HAL2 0.090000 1.0080 0 39677 GW 5 PET H32 HAL2 0.090000 1.0080 0 39678 GW 5 PET CZ CAP 0.100000 12.0110 0 39679 GW 5 PET C2 CL 0.630000 12.0110 0 39680 GW 5 PET O21 OBL -0.520000 15.9990 0 39681 GW 5 PET O22 OSL -0.340000 15.9990 0 39682 GW 5 PET C4 CTL2 -0.050000 12.0110 0 39683 GW 5 PET H41 HAL2 0.090000 1.0080 0 39684 GW 5 PET H42 HAL2 0.090000 1.0080 0 39685 GW 6 PET CD1 CAP -0.115000 12.0110 0 39686 GW 6 PET HD1 HP 0.115000 1.0080 0 39687 GW 6 PET CE1 CAP -0.115000 12.0110 0 39688 GW 6 PET HE1 HP 0.115000 1.0080 0 39689 GW 6 PET CD2 CAP -0.115000 12.0110 0 39690 GW 6 PET HD2 HP 0.115000 1.0080 0 39691 GW 6 PET CE2 CAP -0.115000 12.0110 0 39692 GW 6 PET HE2 HP 0.115000 1.0080 0 39693 GW 6 PET CG CAP 0.100000 12.0110 0 39694 GW 6 PET C1 CL 0.630000 12.0110 0 39695 GW 6 PET O11 OBL -0.520000 15.9990 0 39696 GW 6 PET O12 OSL -0.340000 15.9990 0 39697 GW 6 PET C3 CTL2 -0.050000 12.0110 0 39698 GW 6 PET H31 HAL2 0.090000 1.0080 0 39699 GW 6 PET H32 HAL2 0.090000 1.0080 0 39700 GW 6 PET CZ CAP 0.100000 12.0110 0 39701 GW 6 PET C2 CL 0.630000 12.0110 0 39702 GW 6 PET O21 OBL -0.520000 15.9990 0 39703 GW 6 PET O22 OSL -0.340000 15.9990 0 39704 GW 6 PET C4 CTL2 -0.050000 12.0110 0 39705 GW 6 PET H41 HAL2 0.090000 1.0080 0 39706 GW 6 PET H42 HAL2 0.090000 1.0080 0 39707 GW 7 PET CD1 CAP -0.115000 12.0110 0 39708 GW 7 PET HD1 HP 0.115000 1.0080 0 39709 GW 7 PET CE1 CAP -0.115000 12.0110 0 39710 GW 7 PET HE1 HP 0.115000 1.0080 0 39711 GW 7 PET CD2 CAP -0.115000 12.0110 0 39712 GW 7 PET HD2 HP 0.115000 1.0080 0 39713 GW 7 PET CE2 CAP -0.115000 12.0110 0 39714 GW 7 PET HE2 HP 0.115000 1.0080 0 39715 GW 7 PET CG CAP 0.100000 12.0110 0 39716 GW 7 PET C1 CL 0.630000 12.0110 0 39717 GW 7 PET O11 OBL -0.520000 15.9990 0 39718 GW 7 PET O12 OSL -0.340000 15.9990 0 39719 GW 7 PET C3 CTL2 -0.050000 12.0110 0 39720 GW 7 PET H31 HAL2 0.090000 1.0080 0 39721 GW 7 PET H32 HAL2 0.090000 1.0080 0 39722 GW 7 PET CZ CAP 0.100000 12.0110 0 39723 GW 7 PET C2 CL 0.630000 12.0110 0 39724 GW 7 PET O21 OBL -0.520000 15.9990 0 39725 GW 7 PET O22 OSL -0.340000 15.9990 0 39726 GW 7 PET C4 CTL2 -0.050000 12.0110 0 39727 GW 7 PET H41 HAL2 0.090000 1.0080 0 39728 GW 7 PET H42 HAL2 0.090000 1.0080 0 39729 GW 8 PET CD1 CAP -0.115000 12.0110 0 39730 GW 8 PET HD1 HP 0.115000 1.0080 0 39731 GW 8 PET CE1 CAP -0.115000 12.0110 0 39732 GW 8 PET HE1 HP 0.115000 1.0080 0 39733 GW 8 PET CD2 CAP -0.115000 12.0110 0 39734 GW 8 PET HD2 HP 0.115000 1.0080 0 39735 GW 8 PET CE2 CAP -0.115000 12.0110 0 39736 GW 8 PET HE2 HP 0.115000 1.0080 0 39737 GW 8 PET CG CAP 0.100000 12.0110 0 39738 GW 8 PET C1 CL 0.630000 12.0110 0 39739 GW 8 PET O11 OBL -0.520000 15.9990 0 39740 GW 8 PET O12 OSL -0.340000 15.9990 0 39741 GW 8 PET C3 CTL2 -0.050000 12.0110 0 39742 GW 8 PET H31 HAL2 0.090000 1.0080 0 39743 GW 8 PET H32 HAL2 0.090000 1.0080 0 39744 GW 8 PET CZ CAP 0.100000 12.0110 0 39745 GW 8 PET C2 CL 0.630000 12.0110 0 39746 GW 8 PET O21 OBL -0.520000 15.9990 0 39747 GW 8 PET O22 OSL -0.340000 15.9990 0 39748 GW 8 PET C4 CTL2 -0.050000 12.0110 0 39749 GW 8 PET H41 HAL2 0.090000 1.0080 0 39750 GW 8 PET H42 HAL2 0.090000 1.0080 0 39751 GW 9 PET C1 CD 0.750000 12.0110 0 39752 GW 9 PET O11 OB -0.550000 15.9990 0 39753 GW 9 PET O12 OH1 -0.610000 15.9990 0 39754 GW 9 PET CG CAP -0.030000 12.0110 0 39755 GW 9 PET H12 H 0.440000 1.0080 0 39756 GW 9 PET CD1 CAP -0.115000 12.0110 0 39757 GW 9 PET HD1 HP 0.115000 1.0080 0 39758 GW 9 PET CE1 CAP -0.115000 12.0110 0 39759 GW 9 PET HE1 HP 0.115000 1.0080 0 39760 GW 9 PET CD2 CAP -0.115000 12.0110 0 39761 GW 9 PET HD2 HP 0.115000 1.0080 0 39762 GW 9 PET CE2 CAP -0.115000 12.0110 0 39763 GW 9 PET HE2 HP 0.115000 1.0080 0 39764 GW 9 PET CZ CAP 0.100000 12.0110 0 39765 GW 9 PET C2 CL 0.630000 12.0110 0 39766 GW 9 PET O21 OBL -0.520000 15.9990 0 39767 GW 9 PET O22 OSL -0.340000 15.9990 0 39768 GW 9 PET C4 CTL2 -0.050000 12.0110 0 39769 GW 9 PET H41 HAL2 0.090000 1.0080 0 39770 GW 9 PET H42 HAL2 0.090000 1.0080 0 39771 GX 1 PET C2 CD 0.750000 12.0110 0 39772 GX 1 PET O21 OB -0.550000 15.9990 0 39773 GX 1 PET O22 OH1 -0.610000 15.9990 0 39774 GX 1 PET CZ CAP -0.030000 12.0110 0 39775 GX 1 PET H22 H 0.440000 1.0080 0 39776 GX 1 PET CD1 CAP -0.115000 12.0110 0 39777 GX 1 PET HD1 HP 0.115000 1.0080 0 39778 GX 1 PET CE1 CAP -0.115000 12.0110 0 39779 GX 1 PET HE1 HP 0.115000 1.0080 0 39780 GX 1 PET CD2 CAP -0.115000 12.0110 0 39781 GX 1 PET HD2 HP 0.115000 1.0080 0 39782 GX 1 PET CE2 CAP -0.115000 12.0110 0 39783 GX 1 PET HE2 HP 0.115000 1.0080 0 39784 GX 1 PET CG CAP 0.100000 12.0110 0 39785 GX 1 PET C1 CL 0.630000 12.0110 0 39786 GX 1 PET O11 OBL -0.520000 15.9990 0 39787 GX 1 PET O12 OSL -0.340000 15.9990 0 39788 GX 1 PET C3 CTL2 -0.050000 12.0110 0 39789 GX 1 PET H31 HAL2 0.090000 1.0080 0 39790 GX 1 PET H32 HAL2 0.090000 1.0080 0 39791 GX 2 PET CD1 CAP -0.115000 12.0110 0 39792 GX 2 PET HD1 HP 0.115000 1.0080 0 39793 GX 2 PET CE1 CAP -0.115000 12.0110 0 39794 GX 2 PET HE1 HP 0.115000 1.0080 0 39795 GX 2 PET CD2 CAP -0.115000 12.0110 0 39796 GX 2 PET HD2 HP 0.115000 1.0080 0 39797 GX 2 PET CE2 CAP -0.115000 12.0110 0 39798 GX 2 PET HE2 HP 0.115000 1.0080 0 39799 GX 2 PET CG CAP 0.100000 12.0110 0 39800 GX 2 PET C1 CL 0.630000 12.0110 0 39801 GX 2 PET O11 OBL -0.520000 15.9990 0 39802 GX 2 PET O12 OSL -0.340000 15.9990 0 39803 GX 2 PET C3 CTL2 -0.050000 12.0110 0 39804 GX 2 PET H31 HAL2 0.090000 1.0080 0 39805 GX 2 PET H32 HAL2 0.090000 1.0080 0 39806 GX 2 PET CZ CAP 0.100000 12.0110 0 39807 GX 2 PET C2 CL 0.630000 12.0110 0 39808 GX 2 PET O21 OBL -0.520000 15.9990 0 39809 GX 2 PET O22 OSL -0.340000 15.9990 0 39810 GX 2 PET C4 CTL2 -0.050000 12.0110 0 39811 GX 2 PET H41 HAL2 0.090000 1.0080 0 39812 GX 2 PET H42 HAL2 0.090000 1.0080 0 39813 GX 3 PET CD1 CAP -0.115000 12.0110 0 39814 GX 3 PET HD1 HP 0.115000 1.0080 0 39815 GX 3 PET CE1 CAP -0.115000 12.0110 0 39816 GX 3 PET HE1 HP 0.115000 1.0080 0 39817 GX 3 PET CD2 CAP -0.115000 12.0110 0 39818 GX 3 PET HD2 HP 0.115000 1.0080 0 39819 GX 3 PET CE2 CAP -0.115000 12.0110 0 39820 GX 3 PET HE2 HP 0.115000 1.0080 0 39821 GX 3 PET CG CAP 0.100000 12.0110 0 39822 GX 3 PET C1 CL 0.630000 12.0110 0 39823 GX 3 PET O11 OBL -0.520000 15.9990 0 39824 GX 3 PET O12 OSL -0.340000 15.9990 0 39825 GX 3 PET C3 CTL2 -0.050000 12.0110 0 39826 GX 3 PET H31 HAL2 0.090000 1.0080 0 39827 GX 3 PET H32 HAL2 0.090000 1.0080 0 39828 GX 3 PET CZ CAP 0.100000 12.0110 0 39829 GX 3 PET C2 CL 0.630000 12.0110 0 39830 GX 3 PET O21 OBL -0.520000 15.9990 0 39831 GX 3 PET O22 OSL -0.340000 15.9990 0 39832 GX 3 PET C4 CTL2 -0.050000 12.0110 0 39833 GX 3 PET H41 HAL2 0.090000 1.0080 0 39834 GX 3 PET H42 HAL2 0.090000 1.0080 0 39835 GX 4 PET CD1 CAP -0.115000 12.0110 0 39836 GX 4 PET HD1 HP 0.115000 1.0080 0 39837 GX 4 PET CE1 CAP -0.115000 12.0110 0 39838 GX 4 PET HE1 HP 0.115000 1.0080 0 39839 GX 4 PET CD2 CAP -0.115000 12.0110 0 39840 GX 4 PET HD2 HP 0.115000 1.0080 0 39841 GX 4 PET CE2 CAP -0.115000 12.0110 0 39842 GX 4 PET HE2 HP 0.115000 1.0080 0 39843 GX 4 PET CG CAP 0.100000 12.0110 0 39844 GX 4 PET C1 CL 0.630000 12.0110 0 39845 GX 4 PET O11 OBL -0.520000 15.9990 0 39846 GX 4 PET O12 OSL -0.340000 15.9990 0 39847 GX 4 PET C3 CTL2 -0.050000 12.0110 0 39848 GX 4 PET H31 HAL2 0.090000 1.0080 0 39849 GX 4 PET H32 HAL2 0.090000 1.0080 0 39850 GX 4 PET CZ CAP 0.100000 12.0110 0 39851 GX 4 PET C2 CL 0.630000 12.0110 0 39852 GX 4 PET O21 OBL -0.520000 15.9990 0 39853 GX 4 PET O22 OSL -0.340000 15.9990 0 39854 GX 4 PET C4 CTL2 -0.050000 12.0110 0 39855 GX 4 PET H41 HAL2 0.090000 1.0080 0 39856 GX 4 PET H42 HAL2 0.090000 1.0080 0 39857 GX 5 PET CD1 CAP -0.115000 12.0110 0 39858 GX 5 PET HD1 HP 0.115000 1.0080 0 39859 GX 5 PET CE1 CAP -0.115000 12.0110 0 39860 GX 5 PET HE1 HP 0.115000 1.0080 0 39861 GX 5 PET CD2 CAP -0.115000 12.0110 0 39862 GX 5 PET HD2 HP 0.115000 1.0080 0 39863 GX 5 PET CE2 CAP -0.115000 12.0110 0 39864 GX 5 PET HE2 HP 0.115000 1.0080 0 39865 GX 5 PET CG CAP 0.100000 12.0110 0 39866 GX 5 PET C1 CL 0.630000 12.0110 0 39867 GX 5 PET O11 OBL -0.520000 15.9990 0 39868 GX 5 PET O12 OSL -0.340000 15.9990 0 39869 GX 5 PET C3 CTL2 -0.050000 12.0110 0 39870 GX 5 PET H31 HAL2 0.090000 1.0080 0 39871 GX 5 PET H32 HAL2 0.090000 1.0080 0 39872 GX 5 PET CZ CAP 0.100000 12.0110 0 39873 GX 5 PET C2 CL 0.630000 12.0110 0 39874 GX 5 PET O21 OBL -0.520000 15.9990 0 39875 GX 5 PET O22 OSL -0.340000 15.9990 0 39876 GX 5 PET C4 CTL2 -0.050000 12.0110 0 39877 GX 5 PET H41 HAL2 0.090000 1.0080 0 39878 GX 5 PET H42 HAL2 0.090000 1.0080 0 39879 GX 6 PET CD1 CAP -0.115000 12.0110 0 39880 GX 6 PET HD1 HP 0.115000 1.0080 0 39881 GX 6 PET CE1 CAP -0.115000 12.0110 0 39882 GX 6 PET HE1 HP 0.115000 1.0080 0 39883 GX 6 PET CD2 CAP -0.115000 12.0110 0 39884 GX 6 PET HD2 HP 0.115000 1.0080 0 39885 GX 6 PET CE2 CAP -0.115000 12.0110 0 39886 GX 6 PET HE2 HP 0.115000 1.0080 0 39887 GX 6 PET CG CAP 0.100000 12.0110 0 39888 GX 6 PET C1 CL 0.630000 12.0110 0 39889 GX 6 PET O11 OBL -0.520000 15.9990 0 39890 GX 6 PET O12 OSL -0.340000 15.9990 0 39891 GX 6 PET C3 CTL2 -0.050000 12.0110 0 39892 GX 6 PET H31 HAL2 0.090000 1.0080 0 39893 GX 6 PET H32 HAL2 0.090000 1.0080 0 39894 GX 6 PET CZ CAP 0.100000 12.0110 0 39895 GX 6 PET C2 CL 0.630000 12.0110 0 39896 GX 6 PET O21 OBL -0.520000 15.9990 0 39897 GX 6 PET O22 OSL -0.340000 15.9990 0 39898 GX 6 PET C4 CTL2 -0.050000 12.0110 0 39899 GX 6 PET H41 HAL2 0.090000 1.0080 0 39900 GX 6 PET H42 HAL2 0.090000 1.0080 0 39901 GX 7 PET CD1 CAP -0.115000 12.0110 0 39902 GX 7 PET HD1 HP 0.115000 1.0080 0 39903 GX 7 PET CE1 CAP -0.115000 12.0110 0 39904 GX 7 PET HE1 HP 0.115000 1.0080 0 39905 GX 7 PET CD2 CAP -0.115000 12.0110 0 39906 GX 7 PET HD2 HP 0.115000 1.0080 0 39907 GX 7 PET CE2 CAP -0.115000 12.0110 0 39908 GX 7 PET HE2 HP 0.115000 1.0080 0 39909 GX 7 PET CG CAP 0.100000 12.0110 0 39910 GX 7 PET C1 CL 0.630000 12.0110 0 39911 GX 7 PET O11 OBL -0.520000 15.9990 0 39912 GX 7 PET O12 OSL -0.340000 15.9990 0 39913 GX 7 PET C3 CTL2 -0.050000 12.0110 0 39914 GX 7 PET H31 HAL2 0.090000 1.0080 0 39915 GX 7 PET H32 HAL2 0.090000 1.0080 0 39916 GX 7 PET CZ CAP 0.100000 12.0110 0 39917 GX 7 PET C2 CL 0.630000 12.0110 0 39918 GX 7 PET O21 OBL -0.520000 15.9990 0 39919 GX 7 PET O22 OSL -0.340000 15.9990 0 39920 GX 7 PET C4 CTL2 -0.050000 12.0110 0 39921 GX 7 PET H41 HAL2 0.090000 1.0080 0 39922 GX 7 PET H42 HAL2 0.090000 1.0080 0 39923 GX 8 PET CD1 CAP -0.115000 12.0110 0 39924 GX 8 PET HD1 HP 0.115000 1.0080 0 39925 GX 8 PET CE1 CAP -0.115000 12.0110 0 39926 GX 8 PET HE1 HP 0.115000 1.0080 0 39927 GX 8 PET CD2 CAP -0.115000 12.0110 0 39928 GX 8 PET HD2 HP 0.115000 1.0080 0 39929 GX 8 PET CE2 CAP -0.115000 12.0110 0 39930 GX 8 PET HE2 HP 0.115000 1.0080 0 39931 GX 8 PET CG CAP 0.100000 12.0110 0 39932 GX 8 PET C1 CL 0.630000 12.0110 0 39933 GX 8 PET O11 OBL -0.520000 15.9990 0 39934 GX 8 PET O12 OSL -0.340000 15.9990 0 39935 GX 8 PET C3 CTL2 -0.050000 12.0110 0 39936 GX 8 PET H31 HAL2 0.090000 1.0080 0 39937 GX 8 PET H32 HAL2 0.090000 1.0080 0 39938 GX 8 PET CZ CAP 0.100000 12.0110 0 39939 GX 8 PET C2 CL 0.630000 12.0110 0 39940 GX 8 PET O21 OBL -0.520000 15.9990 0 39941 GX 8 PET O22 OSL -0.340000 15.9990 0 39942 GX 8 PET C4 CTL2 -0.050000 12.0110 0 39943 GX 8 PET H41 HAL2 0.090000 1.0080 0 39944 GX 8 PET H42 HAL2 0.090000 1.0080 0 39945 GX 9 PET C1 CD 0.750000 12.0110 0 39946 GX 9 PET O11 OB -0.550000 15.9990 0 39947 GX 9 PET O12 OH1 -0.610000 15.9990 0 39948 GX 9 PET CG CAP -0.030000 12.0110 0 39949 GX 9 PET H12 H 0.440000 1.0080 0 39950 GX 9 PET CD1 CAP -0.115000 12.0110 0 39951 GX 9 PET HD1 HP 0.115000 1.0080 0 39952 GX 9 PET CE1 CAP -0.115000 12.0110 0 39953 GX 9 PET HE1 HP 0.115000 1.0080 0 39954 GX 9 PET CD2 CAP -0.115000 12.0110 0 39955 GX 9 PET HD2 HP 0.115000 1.0080 0 39956 GX 9 PET CE2 CAP -0.115000 12.0110 0 39957 GX 9 PET HE2 HP 0.115000 1.0080 0 39958 GX 9 PET CZ CAP 0.100000 12.0110 0 39959 GX 9 PET C2 CL 0.630000 12.0110 0 39960 GX 9 PET O21 OBL -0.520000 15.9990 0 39961 GX 9 PET O22 OSL -0.340000 15.9990 0 39962 GX 9 PET C4 CTL2 -0.050000 12.0110 0 39963 GX 9 PET H41 HAL2 0.090000 1.0080 0 39964 GX 9 PET H42 HAL2 0.090000 1.0080 0 39965 GY 1 PET C2 CD 0.750000 12.0110 0 39966 GY 1 PET O21 OB -0.550000 15.9990 0 39967 GY 1 PET O22 OH1 -0.610000 15.9990 0 39968 GY 1 PET CZ CAP -0.030000 12.0110 0 39969 GY 1 PET H22 H 0.440000 1.0080 0 39970 GY 1 PET CD1 CAP -0.115000 12.0110 0 39971 GY 1 PET HD1 HP 0.115000 1.0080 0 39972 GY 1 PET CE1 CAP -0.115000 12.0110 0 39973 GY 1 PET HE1 HP 0.115000 1.0080 0 39974 GY 1 PET CD2 CAP -0.115000 12.0110 0 39975 GY 1 PET HD2 HP 0.115000 1.0080 0 39976 GY 1 PET CE2 CAP -0.115000 12.0110 0 39977 GY 1 PET HE2 HP 0.115000 1.0080 0 39978 GY 1 PET CG CAP 0.100000 12.0110 0 39979 GY 1 PET C1 CL 0.630000 12.0110 0 39980 GY 1 PET O11 OBL -0.520000 15.9990 0 39981 GY 1 PET O12 OSL -0.340000 15.9990 0 39982 GY 1 PET C3 CTL2 -0.050000 12.0110 0 39983 GY 1 PET H31 HAL2 0.090000 1.0080 0 39984 GY 1 PET H32 HAL2 0.090000 1.0080 0 39985 GY 2 PET CD1 CAP -0.115000 12.0110 0 39986 GY 2 PET HD1 HP 0.115000 1.0080 0 39987 GY 2 PET CE1 CAP -0.115000 12.0110 0 39988 GY 2 PET HE1 HP 0.115000 1.0080 0 39989 GY 2 PET CD2 CAP -0.115000 12.0110 0 39990 GY 2 PET HD2 HP 0.115000 1.0080 0 39991 GY 2 PET CE2 CAP -0.115000 12.0110 0 39992 GY 2 PET HE2 HP 0.115000 1.0080 0 39993 GY 2 PET CG CAP 0.100000 12.0110 0 39994 GY 2 PET C1 CL 0.630000 12.0110 0 39995 GY 2 PET O11 OBL -0.520000 15.9990 0 39996 GY 2 PET O12 OSL -0.340000 15.9990 0 39997 GY 2 PET C3 CTL2 -0.050000 12.0110 0 39998 GY 2 PET H31 HAL2 0.090000 1.0080 0 39999 GY 2 PET H32 HAL2 0.090000 1.0080 0 40000 GY 2 PET CZ CAP 0.100000 12.0110 0 40001 GY 2 PET C2 CL 0.630000 12.0110 0 40002 GY 2 PET O21 OBL -0.520000 15.9990 0 40003 GY 2 PET O22 OSL -0.340000 15.9990 0 40004 GY 2 PET C4 CTL2 -0.050000 12.0110 0 40005 GY 2 PET H41 HAL2 0.090000 1.0080 0 40006 GY 2 PET H42 HAL2 0.090000 1.0080 0 40007 GY 3 PET CD1 CAP -0.115000 12.0110 0 40008 GY 3 PET HD1 HP 0.115000 1.0080 0 40009 GY 3 PET CE1 CAP -0.115000 12.0110 0 40010 GY 3 PET HE1 HP 0.115000 1.0080 0 40011 GY 3 PET CD2 CAP -0.115000 12.0110 0 40012 GY 3 PET HD2 HP 0.115000 1.0080 0 40013 GY 3 PET CE2 CAP -0.115000 12.0110 0 40014 GY 3 PET HE2 HP 0.115000 1.0080 0 40015 GY 3 PET CG CAP 0.100000 12.0110 0 40016 GY 3 PET C1 CL 0.630000 12.0110 0 40017 GY 3 PET O11 OBL -0.520000 15.9990 0 40018 GY 3 PET O12 OSL -0.340000 15.9990 0 40019 GY 3 PET C3 CTL2 -0.050000 12.0110 0 40020 GY 3 PET H31 HAL2 0.090000 1.0080 0 40021 GY 3 PET H32 HAL2 0.090000 1.0080 0 40022 GY 3 PET CZ CAP 0.100000 12.0110 0 40023 GY 3 PET C2 CL 0.630000 12.0110 0 40024 GY 3 PET O21 OBL -0.520000 15.9990 0 40025 GY 3 PET O22 OSL -0.340000 15.9990 0 40026 GY 3 PET C4 CTL2 -0.050000 12.0110 0 40027 GY 3 PET H41 HAL2 0.090000 1.0080 0 40028 GY 3 PET H42 HAL2 0.090000 1.0080 0 40029 GY 4 PET CD1 CAP -0.115000 12.0110 0 40030 GY 4 PET HD1 HP 0.115000 1.0080 0 40031 GY 4 PET CE1 CAP -0.115000 12.0110 0 40032 GY 4 PET HE1 HP 0.115000 1.0080 0 40033 GY 4 PET CD2 CAP -0.115000 12.0110 0 40034 GY 4 PET HD2 HP 0.115000 1.0080 0 40035 GY 4 PET CE2 CAP -0.115000 12.0110 0 40036 GY 4 PET HE2 HP 0.115000 1.0080 0 40037 GY 4 PET CG CAP 0.100000 12.0110 0 40038 GY 4 PET C1 CL 0.630000 12.0110 0 40039 GY 4 PET O11 OBL -0.520000 15.9990 0 40040 GY 4 PET O12 OSL -0.340000 15.9990 0 40041 GY 4 PET C3 CTL2 -0.050000 12.0110 0 40042 GY 4 PET H31 HAL2 0.090000 1.0080 0 40043 GY 4 PET H32 HAL2 0.090000 1.0080 0 40044 GY 4 PET CZ CAP 0.100000 12.0110 0 40045 GY 4 PET C2 CL 0.630000 12.0110 0 40046 GY 4 PET O21 OBL -0.520000 15.9990 0 40047 GY 4 PET O22 OSL -0.340000 15.9990 0 40048 GY 4 PET C4 CTL2 -0.050000 12.0110 0 40049 GY 4 PET H41 HAL2 0.090000 1.0080 0 40050 GY 4 PET H42 HAL2 0.090000 1.0080 0 40051 GY 5 PET CD1 CAP -0.115000 12.0110 0 40052 GY 5 PET HD1 HP 0.115000 1.0080 0 40053 GY 5 PET CE1 CAP -0.115000 12.0110 0 40054 GY 5 PET HE1 HP 0.115000 1.0080 0 40055 GY 5 PET CD2 CAP -0.115000 12.0110 0 40056 GY 5 PET HD2 HP 0.115000 1.0080 0 40057 GY 5 PET CE2 CAP -0.115000 12.0110 0 40058 GY 5 PET HE2 HP 0.115000 1.0080 0 40059 GY 5 PET CG CAP 0.100000 12.0110 0 40060 GY 5 PET C1 CL 0.630000 12.0110 0 40061 GY 5 PET O11 OBL -0.520000 15.9990 0 40062 GY 5 PET O12 OSL -0.340000 15.9990 0 40063 GY 5 PET C3 CTL2 -0.050000 12.0110 0 40064 GY 5 PET H31 HAL2 0.090000 1.0080 0 40065 GY 5 PET H32 HAL2 0.090000 1.0080 0 40066 GY 5 PET CZ CAP 0.100000 12.0110 0 40067 GY 5 PET C2 CL 0.630000 12.0110 0 40068 GY 5 PET O21 OBL -0.520000 15.9990 0 40069 GY 5 PET O22 OSL -0.340000 15.9990 0 40070 GY 5 PET C4 CTL2 -0.050000 12.0110 0 40071 GY 5 PET H41 HAL2 0.090000 1.0080 0 40072 GY 5 PET H42 HAL2 0.090000 1.0080 0 40073 GY 6 PET CD1 CAP -0.115000 12.0110 0 40074 GY 6 PET HD1 HP 0.115000 1.0080 0 40075 GY 6 PET CE1 CAP -0.115000 12.0110 0 40076 GY 6 PET HE1 HP 0.115000 1.0080 0 40077 GY 6 PET CD2 CAP -0.115000 12.0110 0 40078 GY 6 PET HD2 HP 0.115000 1.0080 0 40079 GY 6 PET CE2 CAP -0.115000 12.0110 0 40080 GY 6 PET HE2 HP 0.115000 1.0080 0 40081 GY 6 PET CG CAP 0.100000 12.0110 0 40082 GY 6 PET C1 CL 0.630000 12.0110 0 40083 GY 6 PET O11 OBL -0.520000 15.9990 0 40084 GY 6 PET O12 OSL -0.340000 15.9990 0 40085 GY 6 PET C3 CTL2 -0.050000 12.0110 0 40086 GY 6 PET H31 HAL2 0.090000 1.0080 0 40087 GY 6 PET H32 HAL2 0.090000 1.0080 0 40088 GY 6 PET CZ CAP 0.100000 12.0110 0 40089 GY 6 PET C2 CL 0.630000 12.0110 0 40090 GY 6 PET O21 OBL -0.520000 15.9990 0 40091 GY 6 PET O22 OSL -0.340000 15.9990 0 40092 GY 6 PET C4 CTL2 -0.050000 12.0110 0 40093 GY 6 PET H41 HAL2 0.090000 1.0080 0 40094 GY 6 PET H42 HAL2 0.090000 1.0080 0 40095 GY 7 PET CD1 CAP -0.115000 12.0110 0 40096 GY 7 PET HD1 HP 0.115000 1.0080 0 40097 GY 7 PET CE1 CAP -0.115000 12.0110 0 40098 GY 7 PET HE1 HP 0.115000 1.0080 0 40099 GY 7 PET CD2 CAP -0.115000 12.0110 0 40100 GY 7 PET HD2 HP 0.115000 1.0080 0 40101 GY 7 PET CE2 CAP -0.115000 12.0110 0 40102 GY 7 PET HE2 HP 0.115000 1.0080 0 40103 GY 7 PET CG CAP 0.100000 12.0110 0 40104 GY 7 PET C1 CL 0.630000 12.0110 0 40105 GY 7 PET O11 OBL -0.520000 15.9990 0 40106 GY 7 PET O12 OSL -0.340000 15.9990 0 40107 GY 7 PET C3 CTL2 -0.050000 12.0110 0 40108 GY 7 PET H31 HAL2 0.090000 1.0080 0 40109 GY 7 PET H32 HAL2 0.090000 1.0080 0 40110 GY 7 PET CZ CAP 0.100000 12.0110 0 40111 GY 7 PET C2 CL 0.630000 12.0110 0 40112 GY 7 PET O21 OBL -0.520000 15.9990 0 40113 GY 7 PET O22 OSL -0.340000 15.9990 0 40114 GY 7 PET C4 CTL2 -0.050000 12.0110 0 40115 GY 7 PET H41 HAL2 0.090000 1.0080 0 40116 GY 7 PET H42 HAL2 0.090000 1.0080 0 40117 GY 8 PET CD1 CAP -0.115000 12.0110 0 40118 GY 8 PET HD1 HP 0.115000 1.0080 0 40119 GY 8 PET CE1 CAP -0.115000 12.0110 0 40120 GY 8 PET HE1 HP 0.115000 1.0080 0 40121 GY 8 PET CD2 CAP -0.115000 12.0110 0 40122 GY 8 PET HD2 HP 0.115000 1.0080 0 40123 GY 8 PET CE2 CAP -0.115000 12.0110 0 40124 GY 8 PET HE2 HP 0.115000 1.0080 0 40125 GY 8 PET CG CAP 0.100000 12.0110 0 40126 GY 8 PET C1 CL 0.630000 12.0110 0 40127 GY 8 PET O11 OBL -0.520000 15.9990 0 40128 GY 8 PET O12 OSL -0.340000 15.9990 0 40129 GY 8 PET C3 CTL2 -0.050000 12.0110 0 40130 GY 8 PET H31 HAL2 0.090000 1.0080 0 40131 GY 8 PET H32 HAL2 0.090000 1.0080 0 40132 GY 8 PET CZ CAP 0.100000 12.0110 0 40133 GY 8 PET C2 CL 0.630000 12.0110 0 40134 GY 8 PET O21 OBL -0.520000 15.9990 0 40135 GY 8 PET O22 OSL -0.340000 15.9990 0 40136 GY 8 PET C4 CTL2 -0.050000 12.0110 0 40137 GY 8 PET H41 HAL2 0.090000 1.0080 0 40138 GY 8 PET H42 HAL2 0.090000 1.0080 0 40139 GY 9 PET C1 CD 0.750000 12.0110 0 40140 GY 9 PET O11 OB -0.550000 15.9990 0 40141 GY 9 PET O12 OH1 -0.610000 15.9990 0 40142 GY 9 PET CG CAP -0.030000 12.0110 0 40143 GY 9 PET H12 H 0.440000 1.0080 0 40144 GY 9 PET CD1 CAP -0.115000 12.0110 0 40145 GY 9 PET HD1 HP 0.115000 1.0080 0 40146 GY 9 PET CE1 CAP -0.115000 12.0110 0 40147 GY 9 PET HE1 HP 0.115000 1.0080 0 40148 GY 9 PET CD2 CAP -0.115000 12.0110 0 40149 GY 9 PET HD2 HP 0.115000 1.0080 0 40150 GY 9 PET CE2 CAP -0.115000 12.0110 0 40151 GY 9 PET HE2 HP 0.115000 1.0080 0 40152 GY 9 PET CZ CAP 0.100000 12.0110 0 40153 GY 9 PET C2 CL 0.630000 12.0110 0 40154 GY 9 PET O21 OBL -0.520000 15.9990 0 40155 GY 9 PET O22 OSL -0.340000 15.9990 0 40156 GY 9 PET C4 CTL2 -0.050000 12.0110 0 40157 GY 9 PET H41 HAL2 0.090000 1.0080 0 40158 GY 9 PET H42 HAL2 0.090000 1.0080 0 40159 GZ 1 PET C2 CD 0.750000 12.0110 0 40160 GZ 1 PET O21 OB -0.550000 15.9990 0 40161 GZ 1 PET O22 OH1 -0.610000 15.9990 0 40162 GZ 1 PET CZ CAP -0.030000 12.0110 0 40163 GZ 1 PET H22 H 0.440000 1.0080 0 40164 GZ 1 PET CD1 CAP -0.115000 12.0110 0 40165 GZ 1 PET HD1 HP 0.115000 1.0080 0 40166 GZ 1 PET CE1 CAP -0.115000 12.0110 0 40167 GZ 1 PET HE1 HP 0.115000 1.0080 0 40168 GZ 1 PET CD2 CAP -0.115000 12.0110 0 40169 GZ 1 PET HD2 HP 0.115000 1.0080 0 40170 GZ 1 PET CE2 CAP -0.115000 12.0110 0 40171 GZ 1 PET HE2 HP 0.115000 1.0080 0 40172 GZ 1 PET CG CAP 0.100000 12.0110 0 40173 GZ 1 PET C1 CL 0.630000 12.0110 0 40174 GZ 1 PET O11 OBL -0.520000 15.9990 0 40175 GZ 1 PET O12 OSL -0.340000 15.9990 0 40176 GZ 1 PET C3 CTL2 -0.050000 12.0110 0 40177 GZ 1 PET H31 HAL2 0.090000 1.0080 0 40178 GZ 1 PET H32 HAL2 0.090000 1.0080 0 40179 GZ 2 PET CD1 CAP -0.115000 12.0110 0 40180 GZ 2 PET HD1 HP 0.115000 1.0080 0 40181 GZ 2 PET CE1 CAP -0.115000 12.0110 0 40182 GZ 2 PET HE1 HP 0.115000 1.0080 0 40183 GZ 2 PET CD2 CAP -0.115000 12.0110 0 40184 GZ 2 PET HD2 HP 0.115000 1.0080 0 40185 GZ 2 PET CE2 CAP -0.115000 12.0110 0 40186 GZ 2 PET HE2 HP 0.115000 1.0080 0 40187 GZ 2 PET CG CAP 0.100000 12.0110 0 40188 GZ 2 PET C1 CL 0.630000 12.0110 0 40189 GZ 2 PET O11 OBL -0.520000 15.9990 0 40190 GZ 2 PET O12 OSL -0.340000 15.9990 0 40191 GZ 2 PET C3 CTL2 -0.050000 12.0110 0 40192 GZ 2 PET H31 HAL2 0.090000 1.0080 0 40193 GZ 2 PET H32 HAL2 0.090000 1.0080 0 40194 GZ 2 PET CZ CAP 0.100000 12.0110 0 40195 GZ 2 PET C2 CL 0.630000 12.0110 0 40196 GZ 2 PET O21 OBL -0.520000 15.9990 0 40197 GZ 2 PET O22 OSL -0.340000 15.9990 0 40198 GZ 2 PET C4 CTL2 -0.050000 12.0110 0 40199 GZ 2 PET H41 HAL2 0.090000 1.0080 0 40200 GZ 2 PET H42 HAL2 0.090000 1.0080 0 40201 GZ 3 PET CD1 CAP -0.115000 12.0110 0 40202 GZ 3 PET HD1 HP 0.115000 1.0080 0 40203 GZ 3 PET CE1 CAP -0.115000 12.0110 0 40204 GZ 3 PET HE1 HP 0.115000 1.0080 0 40205 GZ 3 PET CD2 CAP -0.115000 12.0110 0 40206 GZ 3 PET HD2 HP 0.115000 1.0080 0 40207 GZ 3 PET CE2 CAP -0.115000 12.0110 0 40208 GZ 3 PET HE2 HP 0.115000 1.0080 0 40209 GZ 3 PET CG CAP 0.100000 12.0110 0 40210 GZ 3 PET C1 CL 0.630000 12.0110 0 40211 GZ 3 PET O11 OBL -0.520000 15.9990 0 40212 GZ 3 PET O12 OSL -0.340000 15.9990 0 40213 GZ 3 PET C3 CTL2 -0.050000 12.0110 0 40214 GZ 3 PET H31 HAL2 0.090000 1.0080 0 40215 GZ 3 PET H32 HAL2 0.090000 1.0080 0 40216 GZ 3 PET CZ CAP 0.100000 12.0110 0 40217 GZ 3 PET C2 CL 0.630000 12.0110 0 40218 GZ 3 PET O21 OBL -0.520000 15.9990 0 40219 GZ 3 PET O22 OSL -0.340000 15.9990 0 40220 GZ 3 PET C4 CTL2 -0.050000 12.0110 0 40221 GZ 3 PET H41 HAL2 0.090000 1.0080 0 40222 GZ 3 PET H42 HAL2 0.090000 1.0080 0 40223 GZ 4 PET CD1 CAP -0.115000 12.0110 0 40224 GZ 4 PET HD1 HP 0.115000 1.0080 0 40225 GZ 4 PET CE1 CAP -0.115000 12.0110 0 40226 GZ 4 PET HE1 HP 0.115000 1.0080 0 40227 GZ 4 PET CD2 CAP -0.115000 12.0110 0 40228 GZ 4 PET HD2 HP 0.115000 1.0080 0 40229 GZ 4 PET CE2 CAP -0.115000 12.0110 0 40230 GZ 4 PET HE2 HP 0.115000 1.0080 0 40231 GZ 4 PET CG CAP 0.100000 12.0110 0 40232 GZ 4 PET C1 CL 0.630000 12.0110 0 40233 GZ 4 PET O11 OBL -0.520000 15.9990 0 40234 GZ 4 PET O12 OSL -0.340000 15.9990 0 40235 GZ 4 PET C3 CTL2 -0.050000 12.0110 0 40236 GZ 4 PET H31 HAL2 0.090000 1.0080 0 40237 GZ 4 PET H32 HAL2 0.090000 1.0080 0 40238 GZ 4 PET CZ CAP 0.100000 12.0110 0 40239 GZ 4 PET C2 CL 0.630000 12.0110 0 40240 GZ 4 PET O21 OBL -0.520000 15.9990 0 40241 GZ 4 PET O22 OSL -0.340000 15.9990 0 40242 GZ 4 PET C4 CTL2 -0.050000 12.0110 0 40243 GZ 4 PET H41 HAL2 0.090000 1.0080 0 40244 GZ 4 PET H42 HAL2 0.090000 1.0080 0 40245 GZ 5 PET CD1 CAP -0.115000 12.0110 0 40246 GZ 5 PET HD1 HP 0.115000 1.0080 0 40247 GZ 5 PET CE1 CAP -0.115000 12.0110 0 40248 GZ 5 PET HE1 HP 0.115000 1.0080 0 40249 GZ 5 PET CD2 CAP -0.115000 12.0110 0 40250 GZ 5 PET HD2 HP 0.115000 1.0080 0 40251 GZ 5 PET CE2 CAP -0.115000 12.0110 0 40252 GZ 5 PET HE2 HP 0.115000 1.0080 0 40253 GZ 5 PET CG CAP 0.100000 12.0110 0 40254 GZ 5 PET C1 CL 0.630000 12.0110 0 40255 GZ 5 PET O11 OBL -0.520000 15.9990 0 40256 GZ 5 PET O12 OSL -0.340000 15.9990 0 40257 GZ 5 PET C3 CTL2 -0.050000 12.0110 0 40258 GZ 5 PET H31 HAL2 0.090000 1.0080 0 40259 GZ 5 PET H32 HAL2 0.090000 1.0080 0 40260 GZ 5 PET CZ CAP 0.100000 12.0110 0 40261 GZ 5 PET C2 CL 0.630000 12.0110 0 40262 GZ 5 PET O21 OBL -0.520000 15.9990 0 40263 GZ 5 PET O22 OSL -0.340000 15.9990 0 40264 GZ 5 PET C4 CTL2 -0.050000 12.0110 0 40265 GZ 5 PET H41 HAL2 0.090000 1.0080 0 40266 GZ 5 PET H42 HAL2 0.090000 1.0080 0 40267 GZ 6 PET CD1 CAP -0.115000 12.0110 0 40268 GZ 6 PET HD1 HP 0.115000 1.0080 0 40269 GZ 6 PET CE1 CAP -0.115000 12.0110 0 40270 GZ 6 PET HE1 HP 0.115000 1.0080 0 40271 GZ 6 PET CD2 CAP -0.115000 12.0110 0 40272 GZ 6 PET HD2 HP 0.115000 1.0080 0 40273 GZ 6 PET CE2 CAP -0.115000 12.0110 0 40274 GZ 6 PET HE2 HP 0.115000 1.0080 0 40275 GZ 6 PET CG CAP 0.100000 12.0110 0 40276 GZ 6 PET C1 CL 0.630000 12.0110 0 40277 GZ 6 PET O11 OBL -0.520000 15.9990 0 40278 GZ 6 PET O12 OSL -0.340000 15.9990 0 40279 GZ 6 PET C3 CTL2 -0.050000 12.0110 0 40280 GZ 6 PET H31 HAL2 0.090000 1.0080 0 40281 GZ 6 PET H32 HAL2 0.090000 1.0080 0 40282 GZ 6 PET CZ CAP 0.100000 12.0110 0 40283 GZ 6 PET C2 CL 0.630000 12.0110 0 40284 GZ 6 PET O21 OBL -0.520000 15.9990 0 40285 GZ 6 PET O22 OSL -0.340000 15.9990 0 40286 GZ 6 PET C4 CTL2 -0.050000 12.0110 0 40287 GZ 6 PET H41 HAL2 0.090000 1.0080 0 40288 GZ 6 PET H42 HAL2 0.090000 1.0080 0 40289 GZ 7 PET CD1 CAP -0.115000 12.0110 0 40290 GZ 7 PET HD1 HP 0.115000 1.0080 0 40291 GZ 7 PET CE1 CAP -0.115000 12.0110 0 40292 GZ 7 PET HE1 HP 0.115000 1.0080 0 40293 GZ 7 PET CD2 CAP -0.115000 12.0110 0 40294 GZ 7 PET HD2 HP 0.115000 1.0080 0 40295 GZ 7 PET CE2 CAP -0.115000 12.0110 0 40296 GZ 7 PET HE2 HP 0.115000 1.0080 0 40297 GZ 7 PET CG CAP 0.100000 12.0110 0 40298 GZ 7 PET C1 CL 0.630000 12.0110 0 40299 GZ 7 PET O11 OBL -0.520000 15.9990 0 40300 GZ 7 PET O12 OSL -0.340000 15.9990 0 40301 GZ 7 PET C3 CTL2 -0.050000 12.0110 0 40302 GZ 7 PET H31 HAL2 0.090000 1.0080 0 40303 GZ 7 PET H32 HAL2 0.090000 1.0080 0 40304 GZ 7 PET CZ CAP 0.100000 12.0110 0 40305 GZ 7 PET C2 CL 0.630000 12.0110 0 40306 GZ 7 PET O21 OBL -0.520000 15.9990 0 40307 GZ 7 PET O22 OSL -0.340000 15.9990 0 40308 GZ 7 PET C4 CTL2 -0.050000 12.0110 0 40309 GZ 7 PET H41 HAL2 0.090000 1.0080 0 40310 GZ 7 PET H42 HAL2 0.090000 1.0080 0 40311 GZ 8 PET CD1 CAP -0.115000 12.0110 0 40312 GZ 8 PET HD1 HP 0.115000 1.0080 0 40313 GZ 8 PET CE1 CAP -0.115000 12.0110 0 40314 GZ 8 PET HE1 HP 0.115000 1.0080 0 40315 GZ 8 PET CD2 CAP -0.115000 12.0110 0 40316 GZ 8 PET HD2 HP 0.115000 1.0080 0 40317 GZ 8 PET CE2 CAP -0.115000 12.0110 0 40318 GZ 8 PET HE2 HP 0.115000 1.0080 0 40319 GZ 8 PET CG CAP 0.100000 12.0110 0 40320 GZ 8 PET C1 CL 0.630000 12.0110 0 40321 GZ 8 PET O11 OBL -0.520000 15.9990 0 40322 GZ 8 PET O12 OSL -0.340000 15.9990 0 40323 GZ 8 PET C3 CTL2 -0.050000 12.0110 0 40324 GZ 8 PET H31 HAL2 0.090000 1.0080 0 40325 GZ 8 PET H32 HAL2 0.090000 1.0080 0 40326 GZ 8 PET CZ CAP 0.100000 12.0110 0 40327 GZ 8 PET C2 CL 0.630000 12.0110 0 40328 GZ 8 PET O21 OBL -0.520000 15.9990 0 40329 GZ 8 PET O22 OSL -0.340000 15.9990 0 40330 GZ 8 PET C4 CTL2 -0.050000 12.0110 0 40331 GZ 8 PET H41 HAL2 0.090000 1.0080 0 40332 GZ 8 PET H42 HAL2 0.090000 1.0080 0 40333 GZ 9 PET C1 CD 0.750000 12.0110 0 40334 GZ 9 PET O11 OB -0.550000 15.9990 0 40335 GZ 9 PET O12 OH1 -0.610000 15.9990 0 40336 GZ 9 PET CG CAP -0.030000 12.0110 0 40337 GZ 9 PET H12 H 0.440000 1.0080 0 40338 GZ 9 PET CD1 CAP -0.115000 12.0110 0 40339 GZ 9 PET HD1 HP 0.115000 1.0080 0 40340 GZ 9 PET CE1 CAP -0.115000 12.0110 0 40341 GZ 9 PET HE1 HP 0.115000 1.0080 0 40342 GZ 9 PET CD2 CAP -0.115000 12.0110 0 40343 GZ 9 PET HD2 HP 0.115000 1.0080 0 40344 GZ 9 PET CE2 CAP -0.115000 12.0110 0 40345 GZ 9 PET HE2 HP 0.115000 1.0080 0 40346 GZ 9 PET CZ CAP 0.100000 12.0110 0 40347 GZ 9 PET C2 CL 0.630000 12.0110 0 40348 GZ 9 PET O21 OBL -0.520000 15.9990 0 40349 GZ 9 PET O22 OSL -0.340000 15.9990 0 40350 GZ 9 PET C4 CTL2 -0.050000 12.0110 0 40351 GZ 9 PET H41 HAL2 0.090000 1.0080 0 40352 GZ 9 PET H42 HAL2 0.090000 1.0080 0 40353 HA 1 PET C2 CD 0.750000 12.0110 0 40354 HA 1 PET O21 OB -0.550000 15.9990 0 40355 HA 1 PET O22 OH1 -0.610000 15.9990 0 40356 HA 1 PET CZ CAP -0.030000 12.0110 0 40357 HA 1 PET H22 H 0.440000 1.0080 0 40358 HA 1 PET CD1 CAP -0.115000 12.0110 0 40359 HA 1 PET HD1 HP 0.115000 1.0080 0 40360 HA 1 PET CE1 CAP -0.115000 12.0110 0 40361 HA 1 PET HE1 HP 0.115000 1.0080 0 40362 HA 1 PET CD2 CAP -0.115000 12.0110 0 40363 HA 1 PET HD2 HP 0.115000 1.0080 0 40364 HA 1 PET CE2 CAP -0.115000 12.0110 0 40365 HA 1 PET HE2 HP 0.115000 1.0080 0 40366 HA 1 PET CG CAP 0.100000 12.0110 0 40367 HA 1 PET C1 CL 0.630000 12.0110 0 40368 HA 1 PET O11 OBL -0.520000 15.9990 0 40369 HA 1 PET O12 OSL -0.340000 15.9990 0 40370 HA 1 PET C3 CTL2 -0.050000 12.0110 0 40371 HA 1 PET H31 HAL2 0.090000 1.0080 0 40372 HA 1 PET H32 HAL2 0.090000 1.0080 0 40373 HA 2 PET CD1 CAP -0.115000 12.0110 0 40374 HA 2 PET HD1 HP 0.115000 1.0080 0 40375 HA 2 PET CE1 CAP -0.115000 12.0110 0 40376 HA 2 PET HE1 HP 0.115000 1.0080 0 40377 HA 2 PET CD2 CAP -0.115000 12.0110 0 40378 HA 2 PET HD2 HP 0.115000 1.0080 0 40379 HA 2 PET CE2 CAP -0.115000 12.0110 0 40380 HA 2 PET HE2 HP 0.115000 1.0080 0 40381 HA 2 PET CG CAP 0.100000 12.0110 0 40382 HA 2 PET C1 CL 0.630000 12.0110 0 40383 HA 2 PET O11 OBL -0.520000 15.9990 0 40384 HA 2 PET O12 OSL -0.340000 15.9990 0 40385 HA 2 PET C3 CTL2 -0.050000 12.0110 0 40386 HA 2 PET H31 HAL2 0.090000 1.0080 0 40387 HA 2 PET H32 HAL2 0.090000 1.0080 0 40388 HA 2 PET CZ CAP 0.100000 12.0110 0 40389 HA 2 PET C2 CL 0.630000 12.0110 0 40390 HA 2 PET O21 OBL -0.520000 15.9990 0 40391 HA 2 PET O22 OSL -0.340000 15.9990 0 40392 HA 2 PET C4 CTL2 -0.050000 12.0110 0 40393 HA 2 PET H41 HAL2 0.090000 1.0080 0 40394 HA 2 PET H42 HAL2 0.090000 1.0080 0 40395 HA 3 PET CD1 CAP -0.115000 12.0110 0 40396 HA 3 PET HD1 HP 0.115000 1.0080 0 40397 HA 3 PET CE1 CAP -0.115000 12.0110 0 40398 HA 3 PET HE1 HP 0.115000 1.0080 0 40399 HA 3 PET CD2 CAP -0.115000 12.0110 0 40400 HA 3 PET HD2 HP 0.115000 1.0080 0 40401 HA 3 PET CE2 CAP -0.115000 12.0110 0 40402 HA 3 PET HE2 HP 0.115000 1.0080 0 40403 HA 3 PET CG CAP 0.100000 12.0110 0 40404 HA 3 PET C1 CL 0.630000 12.0110 0 40405 HA 3 PET O11 OBL -0.520000 15.9990 0 40406 HA 3 PET O12 OSL -0.340000 15.9990 0 40407 HA 3 PET C3 CTL2 -0.050000 12.0110 0 40408 HA 3 PET H31 HAL2 0.090000 1.0080 0 40409 HA 3 PET H32 HAL2 0.090000 1.0080 0 40410 HA 3 PET CZ CAP 0.100000 12.0110 0 40411 HA 3 PET C2 CL 0.630000 12.0110 0 40412 HA 3 PET O21 OBL -0.520000 15.9990 0 40413 HA 3 PET O22 OSL -0.340000 15.9990 0 40414 HA 3 PET C4 CTL2 -0.050000 12.0110 0 40415 HA 3 PET H41 HAL2 0.090000 1.0080 0 40416 HA 3 PET H42 HAL2 0.090000 1.0080 0 40417 HA 4 PET CD1 CAP -0.115000 12.0110 0 40418 HA 4 PET HD1 HP 0.115000 1.0080 0 40419 HA 4 PET CE1 CAP -0.115000 12.0110 0 40420 HA 4 PET HE1 HP 0.115000 1.0080 0 40421 HA 4 PET CD2 CAP -0.115000 12.0110 0 40422 HA 4 PET HD2 HP 0.115000 1.0080 0 40423 HA 4 PET CE2 CAP -0.115000 12.0110 0 40424 HA 4 PET HE2 HP 0.115000 1.0080 0 40425 HA 4 PET CG CAP 0.100000 12.0110 0 40426 HA 4 PET C1 CL 0.630000 12.0110 0 40427 HA 4 PET O11 OBL -0.520000 15.9990 0 40428 HA 4 PET O12 OSL -0.340000 15.9990 0 40429 HA 4 PET C3 CTL2 -0.050000 12.0110 0 40430 HA 4 PET H31 HAL2 0.090000 1.0080 0 40431 HA 4 PET H32 HAL2 0.090000 1.0080 0 40432 HA 4 PET CZ CAP 0.100000 12.0110 0 40433 HA 4 PET C2 CL 0.630000 12.0110 0 40434 HA 4 PET O21 OBL -0.520000 15.9990 0 40435 HA 4 PET O22 OSL -0.340000 15.9990 0 40436 HA 4 PET C4 CTL2 -0.050000 12.0110 0 40437 HA 4 PET H41 HAL2 0.090000 1.0080 0 40438 HA 4 PET H42 HAL2 0.090000 1.0080 0 40439 HA 5 PET CD1 CAP -0.115000 12.0110 0 40440 HA 5 PET HD1 HP 0.115000 1.0080 0 40441 HA 5 PET CE1 CAP -0.115000 12.0110 0 40442 HA 5 PET HE1 HP 0.115000 1.0080 0 40443 HA 5 PET CD2 CAP -0.115000 12.0110 0 40444 HA 5 PET HD2 HP 0.115000 1.0080 0 40445 HA 5 PET CE2 CAP -0.115000 12.0110 0 40446 HA 5 PET HE2 HP 0.115000 1.0080 0 40447 HA 5 PET CG CAP 0.100000 12.0110 0 40448 HA 5 PET C1 CL 0.630000 12.0110 0 40449 HA 5 PET O11 OBL -0.520000 15.9990 0 40450 HA 5 PET O12 OSL -0.340000 15.9990 0 40451 HA 5 PET C3 CTL2 -0.050000 12.0110 0 40452 HA 5 PET H31 HAL2 0.090000 1.0080 0 40453 HA 5 PET H32 HAL2 0.090000 1.0080 0 40454 HA 5 PET CZ CAP 0.100000 12.0110 0 40455 HA 5 PET C2 CL 0.630000 12.0110 0 40456 HA 5 PET O21 OBL -0.520000 15.9990 0 40457 HA 5 PET O22 OSL -0.340000 15.9990 0 40458 HA 5 PET C4 CTL2 -0.050000 12.0110 0 40459 HA 5 PET H41 HAL2 0.090000 1.0080 0 40460 HA 5 PET H42 HAL2 0.090000 1.0080 0 40461 HA 6 PET CD1 CAP -0.115000 12.0110 0 40462 HA 6 PET HD1 HP 0.115000 1.0080 0 40463 HA 6 PET CE1 CAP -0.115000 12.0110 0 40464 HA 6 PET HE1 HP 0.115000 1.0080 0 40465 HA 6 PET CD2 CAP -0.115000 12.0110 0 40466 HA 6 PET HD2 HP 0.115000 1.0080 0 40467 HA 6 PET CE2 CAP -0.115000 12.0110 0 40468 HA 6 PET HE2 HP 0.115000 1.0080 0 40469 HA 6 PET CG CAP 0.100000 12.0110 0 40470 HA 6 PET C1 CL 0.630000 12.0110 0 40471 HA 6 PET O11 OBL -0.520000 15.9990 0 40472 HA 6 PET O12 OSL -0.340000 15.9990 0 40473 HA 6 PET C3 CTL2 -0.050000 12.0110 0 40474 HA 6 PET H31 HAL2 0.090000 1.0080 0 40475 HA 6 PET H32 HAL2 0.090000 1.0080 0 40476 HA 6 PET CZ CAP 0.100000 12.0110 0 40477 HA 6 PET C2 CL 0.630000 12.0110 0 40478 HA 6 PET O21 OBL -0.520000 15.9990 0 40479 HA 6 PET O22 OSL -0.340000 15.9990 0 40480 HA 6 PET C4 CTL2 -0.050000 12.0110 0 40481 HA 6 PET H41 HAL2 0.090000 1.0080 0 40482 HA 6 PET H42 HAL2 0.090000 1.0080 0 40483 HA 7 PET CD1 CAP -0.115000 12.0110 0 40484 HA 7 PET HD1 HP 0.115000 1.0080 0 40485 HA 7 PET CE1 CAP -0.115000 12.0110 0 40486 HA 7 PET HE1 HP 0.115000 1.0080 0 40487 HA 7 PET CD2 CAP -0.115000 12.0110 0 40488 HA 7 PET HD2 HP 0.115000 1.0080 0 40489 HA 7 PET CE2 CAP -0.115000 12.0110 0 40490 HA 7 PET HE2 HP 0.115000 1.0080 0 40491 HA 7 PET CG CAP 0.100000 12.0110 0 40492 HA 7 PET C1 CL 0.630000 12.0110 0 40493 HA 7 PET O11 OBL -0.520000 15.9990 0 40494 HA 7 PET O12 OSL -0.340000 15.9990 0 40495 HA 7 PET C3 CTL2 -0.050000 12.0110 0 40496 HA 7 PET H31 HAL2 0.090000 1.0080 0 40497 HA 7 PET H32 HAL2 0.090000 1.0080 0 40498 HA 7 PET CZ CAP 0.100000 12.0110 0 40499 HA 7 PET C2 CL 0.630000 12.0110 0 40500 HA 7 PET O21 OBL -0.520000 15.9990 0 40501 HA 7 PET O22 OSL -0.340000 15.9990 0 40502 HA 7 PET C4 CTL2 -0.050000 12.0110 0 40503 HA 7 PET H41 HAL2 0.090000 1.0080 0 40504 HA 7 PET H42 HAL2 0.090000 1.0080 0 40505 HA 8 PET CD1 CAP -0.115000 12.0110 0 40506 HA 8 PET HD1 HP 0.115000 1.0080 0 40507 HA 8 PET CE1 CAP -0.115000 12.0110 0 40508 HA 8 PET HE1 HP 0.115000 1.0080 0 40509 HA 8 PET CD2 CAP -0.115000 12.0110 0 40510 HA 8 PET HD2 HP 0.115000 1.0080 0 40511 HA 8 PET CE2 CAP -0.115000 12.0110 0 40512 HA 8 PET HE2 HP 0.115000 1.0080 0 40513 HA 8 PET CG CAP 0.100000 12.0110 0 40514 HA 8 PET C1 CL 0.630000 12.0110 0 40515 HA 8 PET O11 OBL -0.520000 15.9990 0 40516 HA 8 PET O12 OSL -0.340000 15.9990 0 40517 HA 8 PET C3 CTL2 -0.050000 12.0110 0 40518 HA 8 PET H31 HAL2 0.090000 1.0080 0 40519 HA 8 PET H32 HAL2 0.090000 1.0080 0 40520 HA 8 PET CZ CAP 0.100000 12.0110 0 40521 HA 8 PET C2 CL 0.630000 12.0110 0 40522 HA 8 PET O21 OBL -0.520000 15.9990 0 40523 HA 8 PET O22 OSL -0.340000 15.9990 0 40524 HA 8 PET C4 CTL2 -0.050000 12.0110 0 40525 HA 8 PET H41 HAL2 0.090000 1.0080 0 40526 HA 8 PET H42 HAL2 0.090000 1.0080 0 40527 HA 9 PET C1 CD 0.750000 12.0110 0 40528 HA 9 PET O11 OB -0.550000 15.9990 0 40529 HA 9 PET O12 OH1 -0.610000 15.9990 0 40530 HA 9 PET CG CAP -0.030000 12.0110 0 40531 HA 9 PET H12 H 0.440000 1.0080 0 40532 HA 9 PET CD1 CAP -0.115000 12.0110 0 40533 HA 9 PET HD1 HP 0.115000 1.0080 0 40534 HA 9 PET CE1 CAP -0.115000 12.0110 0 40535 HA 9 PET HE1 HP 0.115000 1.0080 0 40536 HA 9 PET CD2 CAP -0.115000 12.0110 0 40537 HA 9 PET HD2 HP 0.115000 1.0080 0 40538 HA 9 PET CE2 CAP -0.115000 12.0110 0 40539 HA 9 PET HE2 HP 0.115000 1.0080 0 40540 HA 9 PET CZ CAP 0.100000 12.0110 0 40541 HA 9 PET C2 CL 0.630000 12.0110 0 40542 HA 9 PET O21 OBL -0.520000 15.9990 0 40543 HA 9 PET O22 OSL -0.340000 15.9990 0 40544 HA 9 PET C4 CTL2 -0.050000 12.0110 0 40545 HA 9 PET H41 HAL2 0.090000 1.0080 0 40546 HA 9 PET H42 HAL2 0.090000 1.0080 0 40547 HB 1 PET C2 CD 0.750000 12.0110 0 40548 HB 1 PET O21 OB -0.550000 15.9990 0 40549 HB 1 PET O22 OH1 -0.610000 15.9990 0 40550 HB 1 PET CZ CAP -0.030000 12.0110 0 40551 HB 1 PET H22 H 0.440000 1.0080 0 40552 HB 1 PET CD1 CAP -0.115000 12.0110 0 40553 HB 1 PET HD1 HP 0.115000 1.0080 0 40554 HB 1 PET CE1 CAP -0.115000 12.0110 0 40555 HB 1 PET HE1 HP 0.115000 1.0080 0 40556 HB 1 PET CD2 CAP -0.115000 12.0110 0 40557 HB 1 PET HD2 HP 0.115000 1.0080 0 40558 HB 1 PET CE2 CAP -0.115000 12.0110 0 40559 HB 1 PET HE2 HP 0.115000 1.0080 0 40560 HB 1 PET CG CAP 0.100000 12.0110 0 40561 HB 1 PET C1 CL 0.630000 12.0110 0 40562 HB 1 PET O11 OBL -0.520000 15.9990 0 40563 HB 1 PET O12 OSL -0.340000 15.9990 0 40564 HB 1 PET C3 CTL2 -0.050000 12.0110 0 40565 HB 1 PET H31 HAL2 0.090000 1.0080 0 40566 HB 1 PET H32 HAL2 0.090000 1.0080 0 40567 HB 2 PET CD1 CAP -0.115000 12.0110 0 40568 HB 2 PET HD1 HP 0.115000 1.0080 0 40569 HB 2 PET CE1 CAP -0.115000 12.0110 0 40570 HB 2 PET HE1 HP 0.115000 1.0080 0 40571 HB 2 PET CD2 CAP -0.115000 12.0110 0 40572 HB 2 PET HD2 HP 0.115000 1.0080 0 40573 HB 2 PET CE2 CAP -0.115000 12.0110 0 40574 HB 2 PET HE2 HP 0.115000 1.0080 0 40575 HB 2 PET CG CAP 0.100000 12.0110 0 40576 HB 2 PET C1 CL 0.630000 12.0110 0 40577 HB 2 PET O11 OBL -0.520000 15.9990 0 40578 HB 2 PET O12 OSL -0.340000 15.9990 0 40579 HB 2 PET C3 CTL2 -0.050000 12.0110 0 40580 HB 2 PET H31 HAL2 0.090000 1.0080 0 40581 HB 2 PET H32 HAL2 0.090000 1.0080 0 40582 HB 2 PET CZ CAP 0.100000 12.0110 0 40583 HB 2 PET C2 CL 0.630000 12.0110 0 40584 HB 2 PET O21 OBL -0.520000 15.9990 0 40585 HB 2 PET O22 OSL -0.340000 15.9990 0 40586 HB 2 PET C4 CTL2 -0.050000 12.0110 0 40587 HB 2 PET H41 HAL2 0.090000 1.0080 0 40588 HB 2 PET H42 HAL2 0.090000 1.0080 0 40589 HB 3 PET CD1 CAP -0.115000 12.0110 0 40590 HB 3 PET HD1 HP 0.115000 1.0080 0 40591 HB 3 PET CE1 CAP -0.115000 12.0110 0 40592 HB 3 PET HE1 HP 0.115000 1.0080 0 40593 HB 3 PET CD2 CAP -0.115000 12.0110 0 40594 HB 3 PET HD2 HP 0.115000 1.0080 0 40595 HB 3 PET CE2 CAP -0.115000 12.0110 0 40596 HB 3 PET HE2 HP 0.115000 1.0080 0 40597 HB 3 PET CG CAP 0.100000 12.0110 0 40598 HB 3 PET C1 CL 0.630000 12.0110 0 40599 HB 3 PET O11 OBL -0.520000 15.9990 0 40600 HB 3 PET O12 OSL -0.340000 15.9990 0 40601 HB 3 PET C3 CTL2 -0.050000 12.0110 0 40602 HB 3 PET H31 HAL2 0.090000 1.0080 0 40603 HB 3 PET H32 HAL2 0.090000 1.0080 0 40604 HB 3 PET CZ CAP 0.100000 12.0110 0 40605 HB 3 PET C2 CL 0.630000 12.0110 0 40606 HB 3 PET O21 OBL -0.520000 15.9990 0 40607 HB 3 PET O22 OSL -0.340000 15.9990 0 40608 HB 3 PET C4 CTL2 -0.050000 12.0110 0 40609 HB 3 PET H41 HAL2 0.090000 1.0080 0 40610 HB 3 PET H42 HAL2 0.090000 1.0080 0 40611 HB 4 PET CD1 CAP -0.115000 12.0110 0 40612 HB 4 PET HD1 HP 0.115000 1.0080 0 40613 HB 4 PET CE1 CAP -0.115000 12.0110 0 40614 HB 4 PET HE1 HP 0.115000 1.0080 0 40615 HB 4 PET CD2 CAP -0.115000 12.0110 0 40616 HB 4 PET HD2 HP 0.115000 1.0080 0 40617 HB 4 PET CE2 CAP -0.115000 12.0110 0 40618 HB 4 PET HE2 HP 0.115000 1.0080 0 40619 HB 4 PET CG CAP 0.100000 12.0110 0 40620 HB 4 PET C1 CL 0.630000 12.0110 0 40621 HB 4 PET O11 OBL -0.520000 15.9990 0 40622 HB 4 PET O12 OSL -0.340000 15.9990 0 40623 HB 4 PET C3 CTL2 -0.050000 12.0110 0 40624 HB 4 PET H31 HAL2 0.090000 1.0080 0 40625 HB 4 PET H32 HAL2 0.090000 1.0080 0 40626 HB 4 PET CZ CAP 0.100000 12.0110 0 40627 HB 4 PET C2 CL 0.630000 12.0110 0 40628 HB 4 PET O21 OBL -0.520000 15.9990 0 40629 HB 4 PET O22 OSL -0.340000 15.9990 0 40630 HB 4 PET C4 CTL2 -0.050000 12.0110 0 40631 HB 4 PET H41 HAL2 0.090000 1.0080 0 40632 HB 4 PET H42 HAL2 0.090000 1.0080 0 40633 HB 5 PET CD1 CAP -0.115000 12.0110 0 40634 HB 5 PET HD1 HP 0.115000 1.0080 0 40635 HB 5 PET CE1 CAP -0.115000 12.0110 0 40636 HB 5 PET HE1 HP 0.115000 1.0080 0 40637 HB 5 PET CD2 CAP -0.115000 12.0110 0 40638 HB 5 PET HD2 HP 0.115000 1.0080 0 40639 HB 5 PET CE2 CAP -0.115000 12.0110 0 40640 HB 5 PET HE2 HP 0.115000 1.0080 0 40641 HB 5 PET CG CAP 0.100000 12.0110 0 40642 HB 5 PET C1 CL 0.630000 12.0110 0 40643 HB 5 PET O11 OBL -0.520000 15.9990 0 40644 HB 5 PET O12 OSL -0.340000 15.9990 0 40645 HB 5 PET C3 CTL2 -0.050000 12.0110 0 40646 HB 5 PET H31 HAL2 0.090000 1.0080 0 40647 HB 5 PET H32 HAL2 0.090000 1.0080 0 40648 HB 5 PET CZ CAP 0.100000 12.0110 0 40649 HB 5 PET C2 CL 0.630000 12.0110 0 40650 HB 5 PET O21 OBL -0.520000 15.9990 0 40651 HB 5 PET O22 OSL -0.340000 15.9990 0 40652 HB 5 PET C4 CTL2 -0.050000 12.0110 0 40653 HB 5 PET H41 HAL2 0.090000 1.0080 0 40654 HB 5 PET H42 HAL2 0.090000 1.0080 0 40655 HB 6 PET CD1 CAP -0.115000 12.0110 0 40656 HB 6 PET HD1 HP 0.115000 1.0080 0 40657 HB 6 PET CE1 CAP -0.115000 12.0110 0 40658 HB 6 PET HE1 HP 0.115000 1.0080 0 40659 HB 6 PET CD2 CAP -0.115000 12.0110 0 40660 HB 6 PET HD2 HP 0.115000 1.0080 0 40661 HB 6 PET CE2 CAP -0.115000 12.0110 0 40662 HB 6 PET HE2 HP 0.115000 1.0080 0 40663 HB 6 PET CG CAP 0.100000 12.0110 0 40664 HB 6 PET C1 CL 0.630000 12.0110 0 40665 HB 6 PET O11 OBL -0.520000 15.9990 0 40666 HB 6 PET O12 OSL -0.340000 15.9990 0 40667 HB 6 PET C3 CTL2 -0.050000 12.0110 0 40668 HB 6 PET H31 HAL2 0.090000 1.0080 0 40669 HB 6 PET H32 HAL2 0.090000 1.0080 0 40670 HB 6 PET CZ CAP 0.100000 12.0110 0 40671 HB 6 PET C2 CL 0.630000 12.0110 0 40672 HB 6 PET O21 OBL -0.520000 15.9990 0 40673 HB 6 PET O22 OSL -0.340000 15.9990 0 40674 HB 6 PET C4 CTL2 -0.050000 12.0110 0 40675 HB 6 PET H41 HAL2 0.090000 1.0080 0 40676 HB 6 PET H42 HAL2 0.090000 1.0080 0 40677 HB 7 PET CD1 CAP -0.115000 12.0110 0 40678 HB 7 PET HD1 HP 0.115000 1.0080 0 40679 HB 7 PET CE1 CAP -0.115000 12.0110 0 40680 HB 7 PET HE1 HP 0.115000 1.0080 0 40681 HB 7 PET CD2 CAP -0.115000 12.0110 0 40682 HB 7 PET HD2 HP 0.115000 1.0080 0 40683 HB 7 PET CE2 CAP -0.115000 12.0110 0 40684 HB 7 PET HE2 HP 0.115000 1.0080 0 40685 HB 7 PET CG CAP 0.100000 12.0110 0 40686 HB 7 PET C1 CL 0.630000 12.0110 0 40687 HB 7 PET O11 OBL -0.520000 15.9990 0 40688 HB 7 PET O12 OSL -0.340000 15.9990 0 40689 HB 7 PET C3 CTL2 -0.050000 12.0110 0 40690 HB 7 PET H31 HAL2 0.090000 1.0080 0 40691 HB 7 PET H32 HAL2 0.090000 1.0080 0 40692 HB 7 PET CZ CAP 0.100000 12.0110 0 40693 HB 7 PET C2 CL 0.630000 12.0110 0 40694 HB 7 PET O21 OBL -0.520000 15.9990 0 40695 HB 7 PET O22 OSL -0.340000 15.9990 0 40696 HB 7 PET C4 CTL2 -0.050000 12.0110 0 40697 HB 7 PET H41 HAL2 0.090000 1.0080 0 40698 HB 7 PET H42 HAL2 0.090000 1.0080 0 40699 HB 8 PET CD1 CAP -0.115000 12.0110 0 40700 HB 8 PET HD1 HP 0.115000 1.0080 0 40701 HB 8 PET CE1 CAP -0.115000 12.0110 0 40702 HB 8 PET HE1 HP 0.115000 1.0080 0 40703 HB 8 PET CD2 CAP -0.115000 12.0110 0 40704 HB 8 PET HD2 HP 0.115000 1.0080 0 40705 HB 8 PET CE2 CAP -0.115000 12.0110 0 40706 HB 8 PET HE2 HP 0.115000 1.0080 0 40707 HB 8 PET CG CAP 0.100000 12.0110 0 40708 HB 8 PET C1 CL 0.630000 12.0110 0 40709 HB 8 PET O11 OBL -0.520000 15.9990 0 40710 HB 8 PET O12 OSL -0.340000 15.9990 0 40711 HB 8 PET C3 CTL2 -0.050000 12.0110 0 40712 HB 8 PET H31 HAL2 0.090000 1.0080 0 40713 HB 8 PET H32 HAL2 0.090000 1.0080 0 40714 HB 8 PET CZ CAP 0.100000 12.0110 0 40715 HB 8 PET C2 CL 0.630000 12.0110 0 40716 HB 8 PET O21 OBL -0.520000 15.9990 0 40717 HB 8 PET O22 OSL -0.340000 15.9990 0 40718 HB 8 PET C4 CTL2 -0.050000 12.0110 0 40719 HB 8 PET H41 HAL2 0.090000 1.0080 0 40720 HB 8 PET H42 HAL2 0.090000 1.0080 0 40721 HB 9 PET C1 CD 0.750000 12.0110 0 40722 HB 9 PET O11 OB -0.550000 15.9990 0 40723 HB 9 PET O12 OH1 -0.610000 15.9990 0 40724 HB 9 PET CG CAP -0.030000 12.0110 0 40725 HB 9 PET H12 H 0.440000 1.0080 0 40726 HB 9 PET CD1 CAP -0.115000 12.0110 0 40727 HB 9 PET HD1 HP 0.115000 1.0080 0 40728 HB 9 PET CE1 CAP -0.115000 12.0110 0 40729 HB 9 PET HE1 HP 0.115000 1.0080 0 40730 HB 9 PET CD2 CAP -0.115000 12.0110 0 40731 HB 9 PET HD2 HP 0.115000 1.0080 0 40732 HB 9 PET CE2 CAP -0.115000 12.0110 0 40733 HB 9 PET HE2 HP 0.115000 1.0080 0 40734 HB 9 PET CZ CAP 0.100000 12.0110 0 40735 HB 9 PET C2 CL 0.630000 12.0110 0 40736 HB 9 PET O21 OBL -0.520000 15.9990 0 40737 HB 9 PET O22 OSL -0.340000 15.9990 0 40738 HB 9 PET C4 CTL2 -0.050000 12.0110 0 40739 HB 9 PET H41 HAL2 0.090000 1.0080 0 40740 HB 9 PET H42 HAL2 0.090000 1.0080 0 40741 HC 1 PET C2 CD 0.750000 12.0110 0 40742 HC 1 PET O21 OB -0.550000 15.9990 0 40743 HC 1 PET O22 OH1 -0.610000 15.9990 0 40744 HC 1 PET CZ CAP -0.030000 12.0110 0 40745 HC 1 PET H22 H 0.440000 1.0080 0 40746 HC 1 PET CD1 CAP -0.115000 12.0110 0 40747 HC 1 PET HD1 HP 0.115000 1.0080 0 40748 HC 1 PET CE1 CAP -0.115000 12.0110 0 40749 HC 1 PET HE1 HP 0.115000 1.0080 0 40750 HC 1 PET CD2 CAP -0.115000 12.0110 0 40751 HC 1 PET HD2 HP 0.115000 1.0080 0 40752 HC 1 PET CE2 CAP -0.115000 12.0110 0 40753 HC 1 PET HE2 HP 0.115000 1.0080 0 40754 HC 1 PET CG CAP 0.100000 12.0110 0 40755 HC 1 PET C1 CL 0.630000 12.0110 0 40756 HC 1 PET O11 OBL -0.520000 15.9990 0 40757 HC 1 PET O12 OSL -0.340000 15.9990 0 40758 HC 1 PET C3 CTL2 -0.050000 12.0110 0 40759 HC 1 PET H31 HAL2 0.090000 1.0080 0 40760 HC 1 PET H32 HAL2 0.090000 1.0080 0 40761 HC 2 PET CD1 CAP -0.115000 12.0110 0 40762 HC 2 PET HD1 HP 0.115000 1.0080 0 40763 HC 2 PET CE1 CAP -0.115000 12.0110 0 40764 HC 2 PET HE1 HP 0.115000 1.0080 0 40765 HC 2 PET CD2 CAP -0.115000 12.0110 0 40766 HC 2 PET HD2 HP 0.115000 1.0080 0 40767 HC 2 PET CE2 CAP -0.115000 12.0110 0 40768 HC 2 PET HE2 HP 0.115000 1.0080 0 40769 HC 2 PET CG CAP 0.100000 12.0110 0 40770 HC 2 PET C1 CL 0.630000 12.0110 0 40771 HC 2 PET O11 OBL -0.520000 15.9990 0 40772 HC 2 PET O12 OSL -0.340000 15.9990 0 40773 HC 2 PET C3 CTL2 -0.050000 12.0110 0 40774 HC 2 PET H31 HAL2 0.090000 1.0080 0 40775 HC 2 PET H32 HAL2 0.090000 1.0080 0 40776 HC 2 PET CZ CAP 0.100000 12.0110 0 40777 HC 2 PET C2 CL 0.630000 12.0110 0 40778 HC 2 PET O21 OBL -0.520000 15.9990 0 40779 HC 2 PET O22 OSL -0.340000 15.9990 0 40780 HC 2 PET C4 CTL2 -0.050000 12.0110 0 40781 HC 2 PET H41 HAL2 0.090000 1.0080 0 40782 HC 2 PET H42 HAL2 0.090000 1.0080 0 40783 HC 3 PET CD1 CAP -0.115000 12.0110 0 40784 HC 3 PET HD1 HP 0.115000 1.0080 0 40785 HC 3 PET CE1 CAP -0.115000 12.0110 0 40786 HC 3 PET HE1 HP 0.115000 1.0080 0 40787 HC 3 PET CD2 CAP -0.115000 12.0110 0 40788 HC 3 PET HD2 HP 0.115000 1.0080 0 40789 HC 3 PET CE2 CAP -0.115000 12.0110 0 40790 HC 3 PET HE2 HP 0.115000 1.0080 0 40791 HC 3 PET CG CAP 0.100000 12.0110 0 40792 HC 3 PET C1 CL 0.630000 12.0110 0 40793 HC 3 PET O11 OBL -0.520000 15.9990 0 40794 HC 3 PET O12 OSL -0.340000 15.9990 0 40795 HC 3 PET C3 CTL2 -0.050000 12.0110 0 40796 HC 3 PET H31 HAL2 0.090000 1.0080 0 40797 HC 3 PET H32 HAL2 0.090000 1.0080 0 40798 HC 3 PET CZ CAP 0.100000 12.0110 0 40799 HC 3 PET C2 CL 0.630000 12.0110 0 40800 HC 3 PET O21 OBL -0.520000 15.9990 0 40801 HC 3 PET O22 OSL -0.340000 15.9990 0 40802 HC 3 PET C4 CTL2 -0.050000 12.0110 0 40803 HC 3 PET H41 HAL2 0.090000 1.0080 0 40804 HC 3 PET H42 HAL2 0.090000 1.0080 0 40805 HC 4 PET CD1 CAP -0.115000 12.0110 0 40806 HC 4 PET HD1 HP 0.115000 1.0080 0 40807 HC 4 PET CE1 CAP -0.115000 12.0110 0 40808 HC 4 PET HE1 HP 0.115000 1.0080 0 40809 HC 4 PET CD2 CAP -0.115000 12.0110 0 40810 HC 4 PET HD2 HP 0.115000 1.0080 0 40811 HC 4 PET CE2 CAP -0.115000 12.0110 0 40812 HC 4 PET HE2 HP 0.115000 1.0080 0 40813 HC 4 PET CG CAP 0.100000 12.0110 0 40814 HC 4 PET C1 CL 0.630000 12.0110 0 40815 HC 4 PET O11 OBL -0.520000 15.9990 0 40816 HC 4 PET O12 OSL -0.340000 15.9990 0 40817 HC 4 PET C3 CTL2 -0.050000 12.0110 0 40818 HC 4 PET H31 HAL2 0.090000 1.0080 0 40819 HC 4 PET H32 HAL2 0.090000 1.0080 0 40820 HC 4 PET CZ CAP 0.100000 12.0110 0 40821 HC 4 PET C2 CL 0.630000 12.0110 0 40822 HC 4 PET O21 OBL -0.520000 15.9990 0 40823 HC 4 PET O22 OSL -0.340000 15.9990 0 40824 HC 4 PET C4 CTL2 -0.050000 12.0110 0 40825 HC 4 PET H41 HAL2 0.090000 1.0080 0 40826 HC 4 PET H42 HAL2 0.090000 1.0080 0 40827 HC 5 PET CD1 CAP -0.115000 12.0110 0 40828 HC 5 PET HD1 HP 0.115000 1.0080 0 40829 HC 5 PET CE1 CAP -0.115000 12.0110 0 40830 HC 5 PET HE1 HP 0.115000 1.0080 0 40831 HC 5 PET CD2 CAP -0.115000 12.0110 0 40832 HC 5 PET HD2 HP 0.115000 1.0080 0 40833 HC 5 PET CE2 CAP -0.115000 12.0110 0 40834 HC 5 PET HE2 HP 0.115000 1.0080 0 40835 HC 5 PET CG CAP 0.100000 12.0110 0 40836 HC 5 PET C1 CL 0.630000 12.0110 0 40837 HC 5 PET O11 OBL -0.520000 15.9990 0 40838 HC 5 PET O12 OSL -0.340000 15.9990 0 40839 HC 5 PET C3 CTL2 -0.050000 12.0110 0 40840 HC 5 PET H31 HAL2 0.090000 1.0080 0 40841 HC 5 PET H32 HAL2 0.090000 1.0080 0 40842 HC 5 PET CZ CAP 0.100000 12.0110 0 40843 HC 5 PET C2 CL 0.630000 12.0110 0 40844 HC 5 PET O21 OBL -0.520000 15.9990 0 40845 HC 5 PET O22 OSL -0.340000 15.9990 0 40846 HC 5 PET C4 CTL2 -0.050000 12.0110 0 40847 HC 5 PET H41 HAL2 0.090000 1.0080 0 40848 HC 5 PET H42 HAL2 0.090000 1.0080 0 40849 HC 6 PET CD1 CAP -0.115000 12.0110 0 40850 HC 6 PET HD1 HP 0.115000 1.0080 0 40851 HC 6 PET CE1 CAP -0.115000 12.0110 0 40852 HC 6 PET HE1 HP 0.115000 1.0080 0 40853 HC 6 PET CD2 CAP -0.115000 12.0110 0 40854 HC 6 PET HD2 HP 0.115000 1.0080 0 40855 HC 6 PET CE2 CAP -0.115000 12.0110 0 40856 HC 6 PET HE2 HP 0.115000 1.0080 0 40857 HC 6 PET CG CAP 0.100000 12.0110 0 40858 HC 6 PET C1 CL 0.630000 12.0110 0 40859 HC 6 PET O11 OBL -0.520000 15.9990 0 40860 HC 6 PET O12 OSL -0.340000 15.9990 0 40861 HC 6 PET C3 CTL2 -0.050000 12.0110 0 40862 HC 6 PET H31 HAL2 0.090000 1.0080 0 40863 HC 6 PET H32 HAL2 0.090000 1.0080 0 40864 HC 6 PET CZ CAP 0.100000 12.0110 0 40865 HC 6 PET C2 CL 0.630000 12.0110 0 40866 HC 6 PET O21 OBL -0.520000 15.9990 0 40867 HC 6 PET O22 OSL -0.340000 15.9990 0 40868 HC 6 PET C4 CTL2 -0.050000 12.0110 0 40869 HC 6 PET H41 HAL2 0.090000 1.0080 0 40870 HC 6 PET H42 HAL2 0.090000 1.0080 0 40871 HC 7 PET CD1 CAP -0.115000 12.0110 0 40872 HC 7 PET HD1 HP 0.115000 1.0080 0 40873 HC 7 PET CE1 CAP -0.115000 12.0110 0 40874 HC 7 PET HE1 HP 0.115000 1.0080 0 40875 HC 7 PET CD2 CAP -0.115000 12.0110 0 40876 HC 7 PET HD2 HP 0.115000 1.0080 0 40877 HC 7 PET CE2 CAP -0.115000 12.0110 0 40878 HC 7 PET HE2 HP 0.115000 1.0080 0 40879 HC 7 PET CG CAP 0.100000 12.0110 0 40880 HC 7 PET C1 CL 0.630000 12.0110 0 40881 HC 7 PET O11 OBL -0.520000 15.9990 0 40882 HC 7 PET O12 OSL -0.340000 15.9990 0 40883 HC 7 PET C3 CTL2 -0.050000 12.0110 0 40884 HC 7 PET H31 HAL2 0.090000 1.0080 0 40885 HC 7 PET H32 HAL2 0.090000 1.0080 0 40886 HC 7 PET CZ CAP 0.100000 12.0110 0 40887 HC 7 PET C2 CL 0.630000 12.0110 0 40888 HC 7 PET O21 OBL -0.520000 15.9990 0 40889 HC 7 PET O22 OSL -0.340000 15.9990 0 40890 HC 7 PET C4 CTL2 -0.050000 12.0110 0 40891 HC 7 PET H41 HAL2 0.090000 1.0080 0 40892 HC 7 PET H42 HAL2 0.090000 1.0080 0 40893 HC 8 PET CD1 CAP -0.115000 12.0110 0 40894 HC 8 PET HD1 HP 0.115000 1.0080 0 40895 HC 8 PET CE1 CAP -0.115000 12.0110 0 40896 HC 8 PET HE1 HP 0.115000 1.0080 0 40897 HC 8 PET CD2 CAP -0.115000 12.0110 0 40898 HC 8 PET HD2 HP 0.115000 1.0080 0 40899 HC 8 PET CE2 CAP -0.115000 12.0110 0 40900 HC 8 PET HE2 HP 0.115000 1.0080 0 40901 HC 8 PET CG CAP 0.100000 12.0110 0 40902 HC 8 PET C1 CL 0.630000 12.0110 0 40903 HC 8 PET O11 OBL -0.520000 15.9990 0 40904 HC 8 PET O12 OSL -0.340000 15.9990 0 40905 HC 8 PET C3 CTL2 -0.050000 12.0110 0 40906 HC 8 PET H31 HAL2 0.090000 1.0080 0 40907 HC 8 PET H32 HAL2 0.090000 1.0080 0 40908 HC 8 PET CZ CAP 0.100000 12.0110 0 40909 HC 8 PET C2 CL 0.630000 12.0110 0 40910 HC 8 PET O21 OBL -0.520000 15.9990 0 40911 HC 8 PET O22 OSL -0.340000 15.9990 0 40912 HC 8 PET C4 CTL2 -0.050000 12.0110 0 40913 HC 8 PET H41 HAL2 0.090000 1.0080 0 40914 HC 8 PET H42 HAL2 0.090000 1.0080 0 40915 HC 9 PET C1 CD 0.750000 12.0110 0 40916 HC 9 PET O11 OB -0.550000 15.9990 0 40917 HC 9 PET O12 OH1 -0.610000 15.9990 0 40918 HC 9 PET CG CAP -0.030000 12.0110 0 40919 HC 9 PET H12 H 0.440000 1.0080 0 40920 HC 9 PET CD1 CAP -0.115000 12.0110 0 40921 HC 9 PET HD1 HP 0.115000 1.0080 0 40922 HC 9 PET CE1 CAP -0.115000 12.0110 0 40923 HC 9 PET HE1 HP 0.115000 1.0080 0 40924 HC 9 PET CD2 CAP -0.115000 12.0110 0 40925 HC 9 PET HD2 HP 0.115000 1.0080 0 40926 HC 9 PET CE2 CAP -0.115000 12.0110 0 40927 HC 9 PET HE2 HP 0.115000 1.0080 0 40928 HC 9 PET CZ CAP 0.100000 12.0110 0 40929 HC 9 PET C2 CL 0.630000 12.0110 0 40930 HC 9 PET O21 OBL -0.520000 15.9990 0 40931 HC 9 PET O22 OSL -0.340000 15.9990 0 40932 HC 9 PET C4 CTL2 -0.050000 12.0110 0 40933 HC 9 PET H41 HAL2 0.090000 1.0080 0 40934 HC 9 PET H42 HAL2 0.090000 1.0080 0 40935 HD 1 PET C2 CD 0.750000 12.0110 0 40936 HD 1 PET O21 OB -0.550000 15.9990 0 40937 HD 1 PET O22 OH1 -0.610000 15.9990 0 40938 HD 1 PET CZ CAP -0.030000 12.0110 0 40939 HD 1 PET H22 H 0.440000 1.0080 0 40940 HD 1 PET CD1 CAP -0.115000 12.0110 0 40941 HD 1 PET HD1 HP 0.115000 1.0080 0 40942 HD 1 PET CE1 CAP -0.115000 12.0110 0 40943 HD 1 PET HE1 HP 0.115000 1.0080 0 40944 HD 1 PET CD2 CAP -0.115000 12.0110 0 40945 HD 1 PET HD2 HP 0.115000 1.0080 0 40946 HD 1 PET CE2 CAP -0.115000 12.0110 0 40947 HD 1 PET HE2 HP 0.115000 1.0080 0 40948 HD 1 PET CG CAP 0.100000 12.0110 0 40949 HD 1 PET C1 CL 0.630000 12.0110 0 40950 HD 1 PET O11 OBL -0.520000 15.9990 0 40951 HD 1 PET O12 OSL -0.340000 15.9990 0 40952 HD 1 PET C3 CTL2 -0.050000 12.0110 0 40953 HD 1 PET H31 HAL2 0.090000 1.0080 0 40954 HD 1 PET H32 HAL2 0.090000 1.0080 0 40955 HD 2 PET CD1 CAP -0.115000 12.0110 0 40956 HD 2 PET HD1 HP 0.115000 1.0080 0 40957 HD 2 PET CE1 CAP -0.115000 12.0110 0 40958 HD 2 PET HE1 HP 0.115000 1.0080 0 40959 HD 2 PET CD2 CAP -0.115000 12.0110 0 40960 HD 2 PET HD2 HP 0.115000 1.0080 0 40961 HD 2 PET CE2 CAP -0.115000 12.0110 0 40962 HD 2 PET HE2 HP 0.115000 1.0080 0 40963 HD 2 PET CG CAP 0.100000 12.0110 0 40964 HD 2 PET C1 CL 0.630000 12.0110 0 40965 HD 2 PET O11 OBL -0.520000 15.9990 0 40966 HD 2 PET O12 OSL -0.340000 15.9990 0 40967 HD 2 PET C3 CTL2 -0.050000 12.0110 0 40968 HD 2 PET H31 HAL2 0.090000 1.0080 0 40969 HD 2 PET H32 HAL2 0.090000 1.0080 0 40970 HD 2 PET CZ CAP 0.100000 12.0110 0 40971 HD 2 PET C2 CL 0.630000 12.0110 0 40972 HD 2 PET O21 OBL -0.520000 15.9990 0 40973 HD 2 PET O22 OSL -0.340000 15.9990 0 40974 HD 2 PET C4 CTL2 -0.050000 12.0110 0 40975 HD 2 PET H41 HAL2 0.090000 1.0080 0 40976 HD 2 PET H42 HAL2 0.090000 1.0080 0 40977 HD 3 PET CD1 CAP -0.115000 12.0110 0 40978 HD 3 PET HD1 HP 0.115000 1.0080 0 40979 HD 3 PET CE1 CAP -0.115000 12.0110 0 40980 HD 3 PET HE1 HP 0.115000 1.0080 0 40981 HD 3 PET CD2 CAP -0.115000 12.0110 0 40982 HD 3 PET HD2 HP 0.115000 1.0080 0 40983 HD 3 PET CE2 CAP -0.115000 12.0110 0 40984 HD 3 PET HE2 HP 0.115000 1.0080 0 40985 HD 3 PET CG CAP 0.100000 12.0110 0 40986 HD 3 PET C1 CL 0.630000 12.0110 0 40987 HD 3 PET O11 OBL -0.520000 15.9990 0 40988 HD 3 PET O12 OSL -0.340000 15.9990 0 40989 HD 3 PET C3 CTL2 -0.050000 12.0110 0 40990 HD 3 PET H31 HAL2 0.090000 1.0080 0 40991 HD 3 PET H32 HAL2 0.090000 1.0080 0 40992 HD 3 PET CZ CAP 0.100000 12.0110 0 40993 HD 3 PET C2 CL 0.630000 12.0110 0 40994 HD 3 PET O21 OBL -0.520000 15.9990 0 40995 HD 3 PET O22 OSL -0.340000 15.9990 0 40996 HD 3 PET C4 CTL2 -0.050000 12.0110 0 40997 HD 3 PET H41 HAL2 0.090000 1.0080 0 40998 HD 3 PET H42 HAL2 0.090000 1.0080 0 40999 HD 4 PET CD1 CAP -0.115000 12.0110 0 41000 HD 4 PET HD1 HP 0.115000 1.0080 0 41001 HD 4 PET CE1 CAP -0.115000 12.0110 0 41002 HD 4 PET HE1 HP 0.115000 1.0080 0 41003 HD 4 PET CD2 CAP -0.115000 12.0110 0 41004 HD 4 PET HD2 HP 0.115000 1.0080 0 41005 HD 4 PET CE2 CAP -0.115000 12.0110 0 41006 HD 4 PET HE2 HP 0.115000 1.0080 0 41007 HD 4 PET CG CAP 0.100000 12.0110 0 41008 HD 4 PET C1 CL 0.630000 12.0110 0 41009 HD 4 PET O11 OBL -0.520000 15.9990 0 41010 HD 4 PET O12 OSL -0.340000 15.9990 0 41011 HD 4 PET C3 CTL2 -0.050000 12.0110 0 41012 HD 4 PET H31 HAL2 0.090000 1.0080 0 41013 HD 4 PET H32 HAL2 0.090000 1.0080 0 41014 HD 4 PET CZ CAP 0.100000 12.0110 0 41015 HD 4 PET C2 CL 0.630000 12.0110 0 41016 HD 4 PET O21 OBL -0.520000 15.9990 0 41017 HD 4 PET O22 OSL -0.340000 15.9990 0 41018 HD 4 PET C4 CTL2 -0.050000 12.0110 0 41019 HD 4 PET H41 HAL2 0.090000 1.0080 0 41020 HD 4 PET H42 HAL2 0.090000 1.0080 0 41021 HD 5 PET CD1 CAP -0.115000 12.0110 0 41022 HD 5 PET HD1 HP 0.115000 1.0080 0 41023 HD 5 PET CE1 CAP -0.115000 12.0110 0 41024 HD 5 PET HE1 HP 0.115000 1.0080 0 41025 HD 5 PET CD2 CAP -0.115000 12.0110 0 41026 HD 5 PET HD2 HP 0.115000 1.0080 0 41027 HD 5 PET CE2 CAP -0.115000 12.0110 0 41028 HD 5 PET HE2 HP 0.115000 1.0080 0 41029 HD 5 PET CG CAP 0.100000 12.0110 0 41030 HD 5 PET C1 CL 0.630000 12.0110 0 41031 HD 5 PET O11 OBL -0.520000 15.9990 0 41032 HD 5 PET O12 OSL -0.340000 15.9990 0 41033 HD 5 PET C3 CTL2 -0.050000 12.0110 0 41034 HD 5 PET H31 HAL2 0.090000 1.0080 0 41035 HD 5 PET H32 HAL2 0.090000 1.0080 0 41036 HD 5 PET CZ CAP 0.100000 12.0110 0 41037 HD 5 PET C2 CL 0.630000 12.0110 0 41038 HD 5 PET O21 OBL -0.520000 15.9990 0 41039 HD 5 PET O22 OSL -0.340000 15.9990 0 41040 HD 5 PET C4 CTL2 -0.050000 12.0110 0 41041 HD 5 PET H41 HAL2 0.090000 1.0080 0 41042 HD 5 PET H42 HAL2 0.090000 1.0080 0 41043 HD 6 PET CD1 CAP -0.115000 12.0110 0 41044 HD 6 PET HD1 HP 0.115000 1.0080 0 41045 HD 6 PET CE1 CAP -0.115000 12.0110 0 41046 HD 6 PET HE1 HP 0.115000 1.0080 0 41047 HD 6 PET CD2 CAP -0.115000 12.0110 0 41048 HD 6 PET HD2 HP 0.115000 1.0080 0 41049 HD 6 PET CE2 CAP -0.115000 12.0110 0 41050 HD 6 PET HE2 HP 0.115000 1.0080 0 41051 HD 6 PET CG CAP 0.100000 12.0110 0 41052 HD 6 PET C1 CL 0.630000 12.0110 0 41053 HD 6 PET O11 OBL -0.520000 15.9990 0 41054 HD 6 PET O12 OSL -0.340000 15.9990 0 41055 HD 6 PET C3 CTL2 -0.050000 12.0110 0 41056 HD 6 PET H31 HAL2 0.090000 1.0080 0 41057 HD 6 PET H32 HAL2 0.090000 1.0080 0 41058 HD 6 PET CZ CAP 0.100000 12.0110 0 41059 HD 6 PET C2 CL 0.630000 12.0110 0 41060 HD 6 PET O21 OBL -0.520000 15.9990 0 41061 HD 6 PET O22 OSL -0.340000 15.9990 0 41062 HD 6 PET C4 CTL2 -0.050000 12.0110 0 41063 HD 6 PET H41 HAL2 0.090000 1.0080 0 41064 HD 6 PET H42 HAL2 0.090000 1.0080 0 41065 HD 7 PET CD1 CAP -0.115000 12.0110 0 41066 HD 7 PET HD1 HP 0.115000 1.0080 0 41067 HD 7 PET CE1 CAP -0.115000 12.0110 0 41068 HD 7 PET HE1 HP 0.115000 1.0080 0 41069 HD 7 PET CD2 CAP -0.115000 12.0110 0 41070 HD 7 PET HD2 HP 0.115000 1.0080 0 41071 HD 7 PET CE2 CAP -0.115000 12.0110 0 41072 HD 7 PET HE2 HP 0.115000 1.0080 0 41073 HD 7 PET CG CAP 0.100000 12.0110 0 41074 HD 7 PET C1 CL 0.630000 12.0110 0 41075 HD 7 PET O11 OBL -0.520000 15.9990 0 41076 HD 7 PET O12 OSL -0.340000 15.9990 0 41077 HD 7 PET C3 CTL2 -0.050000 12.0110 0 41078 HD 7 PET H31 HAL2 0.090000 1.0080 0 41079 HD 7 PET H32 HAL2 0.090000 1.0080 0 41080 HD 7 PET CZ CAP 0.100000 12.0110 0 41081 HD 7 PET C2 CL 0.630000 12.0110 0 41082 HD 7 PET O21 OBL -0.520000 15.9990 0 41083 HD 7 PET O22 OSL -0.340000 15.9990 0 41084 HD 7 PET C4 CTL2 -0.050000 12.0110 0 41085 HD 7 PET H41 HAL2 0.090000 1.0080 0 41086 HD 7 PET H42 HAL2 0.090000 1.0080 0 41087 HD 8 PET CD1 CAP -0.115000 12.0110 0 41088 HD 8 PET HD1 HP 0.115000 1.0080 0 41089 HD 8 PET CE1 CAP -0.115000 12.0110 0 41090 HD 8 PET HE1 HP 0.115000 1.0080 0 41091 HD 8 PET CD2 CAP -0.115000 12.0110 0 41092 HD 8 PET HD2 HP 0.115000 1.0080 0 41093 HD 8 PET CE2 CAP -0.115000 12.0110 0 41094 HD 8 PET HE2 HP 0.115000 1.0080 0 41095 HD 8 PET CG CAP 0.100000 12.0110 0 41096 HD 8 PET C1 CL 0.630000 12.0110 0 41097 HD 8 PET O11 OBL -0.520000 15.9990 0 41098 HD 8 PET O12 OSL -0.340000 15.9990 0 41099 HD 8 PET C3 CTL2 -0.050000 12.0110 0 41100 HD 8 PET H31 HAL2 0.090000 1.0080 0 41101 HD 8 PET H32 HAL2 0.090000 1.0080 0 41102 HD 8 PET CZ CAP 0.100000 12.0110 0 41103 HD 8 PET C2 CL 0.630000 12.0110 0 41104 HD 8 PET O21 OBL -0.520000 15.9990 0 41105 HD 8 PET O22 OSL -0.340000 15.9990 0 41106 HD 8 PET C4 CTL2 -0.050000 12.0110 0 41107 HD 8 PET H41 HAL2 0.090000 1.0080 0 41108 HD 8 PET H42 HAL2 0.090000 1.0080 0 41109 HD 9 PET C1 CD 0.750000 12.0110 0 41110 HD 9 PET O11 OB -0.550000 15.9990 0 41111 HD 9 PET O12 OH1 -0.610000 15.9990 0 41112 HD 9 PET CG CAP -0.030000 12.0110 0 41113 HD 9 PET H12 H 0.440000 1.0080 0 41114 HD 9 PET CD1 CAP -0.115000 12.0110 0 41115 HD 9 PET HD1 HP 0.115000 1.0080 0 41116 HD 9 PET CE1 CAP -0.115000 12.0110 0 41117 HD 9 PET HE1 HP 0.115000 1.0080 0 41118 HD 9 PET CD2 CAP -0.115000 12.0110 0 41119 HD 9 PET HD2 HP 0.115000 1.0080 0 41120 HD 9 PET CE2 CAP -0.115000 12.0110 0 41121 HD 9 PET HE2 HP 0.115000 1.0080 0 41122 HD 9 PET CZ CAP 0.100000 12.0110 0 41123 HD 9 PET C2 CL 0.630000 12.0110 0 41124 HD 9 PET O21 OBL -0.520000 15.9990 0 41125 HD 9 PET O22 OSL -0.340000 15.9990 0 41126 HD 9 PET C4 CTL2 -0.050000 12.0110 0 41127 HD 9 PET H41 HAL2 0.090000 1.0080 0 41128 HD 9 PET H42 HAL2 0.090000 1.0080 0 41129 HE 1 PET C2 CD 0.750000 12.0110 0 41130 HE 1 PET O21 OB -0.550000 15.9990 0 41131 HE 1 PET O22 OH1 -0.610000 15.9990 0 41132 HE 1 PET CZ CAP -0.030000 12.0110 0 41133 HE 1 PET H22 H 0.440000 1.0080 0 41134 HE 1 PET CD1 CAP -0.115000 12.0110 0 41135 HE 1 PET HD1 HP 0.115000 1.0080 0 41136 HE 1 PET CE1 CAP -0.115000 12.0110 0 41137 HE 1 PET HE1 HP 0.115000 1.0080 0 41138 HE 1 PET CD2 CAP -0.115000 12.0110 0 41139 HE 1 PET HD2 HP 0.115000 1.0080 0 41140 HE 1 PET CE2 CAP -0.115000 12.0110 0 41141 HE 1 PET HE2 HP 0.115000 1.0080 0 41142 HE 1 PET CG CAP 0.100000 12.0110 0 41143 HE 1 PET C1 CL 0.630000 12.0110 0 41144 HE 1 PET O11 OBL -0.520000 15.9990 0 41145 HE 1 PET O12 OSL -0.340000 15.9990 0 41146 HE 1 PET C3 CTL2 -0.050000 12.0110 0 41147 HE 1 PET H31 HAL2 0.090000 1.0080 0 41148 HE 1 PET H32 HAL2 0.090000 1.0080 0 41149 HE 2 PET CD1 CAP -0.115000 12.0110 0 41150 HE 2 PET HD1 HP 0.115000 1.0080 0 41151 HE 2 PET CE1 CAP -0.115000 12.0110 0 41152 HE 2 PET HE1 HP 0.115000 1.0080 0 41153 HE 2 PET CD2 CAP -0.115000 12.0110 0 41154 HE 2 PET HD2 HP 0.115000 1.0080 0 41155 HE 2 PET CE2 CAP -0.115000 12.0110 0 41156 HE 2 PET HE2 HP 0.115000 1.0080 0 41157 HE 2 PET CG CAP 0.100000 12.0110 0 41158 HE 2 PET C1 CL 0.630000 12.0110 0 41159 HE 2 PET O11 OBL -0.520000 15.9990 0 41160 HE 2 PET O12 OSL -0.340000 15.9990 0 41161 HE 2 PET C3 CTL2 -0.050000 12.0110 0 41162 HE 2 PET H31 HAL2 0.090000 1.0080 0 41163 HE 2 PET H32 HAL2 0.090000 1.0080 0 41164 HE 2 PET CZ CAP 0.100000 12.0110 0 41165 HE 2 PET C2 CL 0.630000 12.0110 0 41166 HE 2 PET O21 OBL -0.520000 15.9990 0 41167 HE 2 PET O22 OSL -0.340000 15.9990 0 41168 HE 2 PET C4 CTL2 -0.050000 12.0110 0 41169 HE 2 PET H41 HAL2 0.090000 1.0080 0 41170 HE 2 PET H42 HAL2 0.090000 1.0080 0 41171 HE 3 PET CD1 CAP -0.115000 12.0110 0 41172 HE 3 PET HD1 HP 0.115000 1.0080 0 41173 HE 3 PET CE1 CAP -0.115000 12.0110 0 41174 HE 3 PET HE1 HP 0.115000 1.0080 0 41175 HE 3 PET CD2 CAP -0.115000 12.0110 0 41176 HE 3 PET HD2 HP 0.115000 1.0080 0 41177 HE 3 PET CE2 CAP -0.115000 12.0110 0 41178 HE 3 PET HE2 HP 0.115000 1.0080 0 41179 HE 3 PET CG CAP 0.100000 12.0110 0 41180 HE 3 PET C1 CL 0.630000 12.0110 0 41181 HE 3 PET O11 OBL -0.520000 15.9990 0 41182 HE 3 PET O12 OSL -0.340000 15.9990 0 41183 HE 3 PET C3 CTL2 -0.050000 12.0110 0 41184 HE 3 PET H31 HAL2 0.090000 1.0080 0 41185 HE 3 PET H32 HAL2 0.090000 1.0080 0 41186 HE 3 PET CZ CAP 0.100000 12.0110 0 41187 HE 3 PET C2 CL 0.630000 12.0110 0 41188 HE 3 PET O21 OBL -0.520000 15.9990 0 41189 HE 3 PET O22 OSL -0.340000 15.9990 0 41190 HE 3 PET C4 CTL2 -0.050000 12.0110 0 41191 HE 3 PET H41 HAL2 0.090000 1.0080 0 41192 HE 3 PET H42 HAL2 0.090000 1.0080 0 41193 HE 4 PET CD1 CAP -0.115000 12.0110 0 41194 HE 4 PET HD1 HP 0.115000 1.0080 0 41195 HE 4 PET CE1 CAP -0.115000 12.0110 0 41196 HE 4 PET HE1 HP 0.115000 1.0080 0 41197 HE 4 PET CD2 CAP -0.115000 12.0110 0 41198 HE 4 PET HD2 HP 0.115000 1.0080 0 41199 HE 4 PET CE2 CAP -0.115000 12.0110 0 41200 HE 4 PET HE2 HP 0.115000 1.0080 0 41201 HE 4 PET CG CAP 0.100000 12.0110 0 41202 HE 4 PET C1 CL 0.630000 12.0110 0 41203 HE 4 PET O11 OBL -0.520000 15.9990 0 41204 HE 4 PET O12 OSL -0.340000 15.9990 0 41205 HE 4 PET C3 CTL2 -0.050000 12.0110 0 41206 HE 4 PET H31 HAL2 0.090000 1.0080 0 41207 HE 4 PET H32 HAL2 0.090000 1.0080 0 41208 HE 4 PET CZ CAP 0.100000 12.0110 0 41209 HE 4 PET C2 CL 0.630000 12.0110 0 41210 HE 4 PET O21 OBL -0.520000 15.9990 0 41211 HE 4 PET O22 OSL -0.340000 15.9990 0 41212 HE 4 PET C4 CTL2 -0.050000 12.0110 0 41213 HE 4 PET H41 HAL2 0.090000 1.0080 0 41214 HE 4 PET H42 HAL2 0.090000 1.0080 0 41215 HE 5 PET CD1 CAP -0.115000 12.0110 0 41216 HE 5 PET HD1 HP 0.115000 1.0080 0 41217 HE 5 PET CE1 CAP -0.115000 12.0110 0 41218 HE 5 PET HE1 HP 0.115000 1.0080 0 41219 HE 5 PET CD2 CAP -0.115000 12.0110 0 41220 HE 5 PET HD2 HP 0.115000 1.0080 0 41221 HE 5 PET CE2 CAP -0.115000 12.0110 0 41222 HE 5 PET HE2 HP 0.115000 1.0080 0 41223 HE 5 PET CG CAP 0.100000 12.0110 0 41224 HE 5 PET C1 CL 0.630000 12.0110 0 41225 HE 5 PET O11 OBL -0.520000 15.9990 0 41226 HE 5 PET O12 OSL -0.340000 15.9990 0 41227 HE 5 PET C3 CTL2 -0.050000 12.0110 0 41228 HE 5 PET H31 HAL2 0.090000 1.0080 0 41229 HE 5 PET H32 HAL2 0.090000 1.0080 0 41230 HE 5 PET CZ CAP 0.100000 12.0110 0 41231 HE 5 PET C2 CL 0.630000 12.0110 0 41232 HE 5 PET O21 OBL -0.520000 15.9990 0 41233 HE 5 PET O22 OSL -0.340000 15.9990 0 41234 HE 5 PET C4 CTL2 -0.050000 12.0110 0 41235 HE 5 PET H41 HAL2 0.090000 1.0080 0 41236 HE 5 PET H42 HAL2 0.090000 1.0080 0 41237 HE 6 PET CD1 CAP -0.115000 12.0110 0 41238 HE 6 PET HD1 HP 0.115000 1.0080 0 41239 HE 6 PET CE1 CAP -0.115000 12.0110 0 41240 HE 6 PET HE1 HP 0.115000 1.0080 0 41241 HE 6 PET CD2 CAP -0.115000 12.0110 0 41242 HE 6 PET HD2 HP 0.115000 1.0080 0 41243 HE 6 PET CE2 CAP -0.115000 12.0110 0 41244 HE 6 PET HE2 HP 0.115000 1.0080 0 41245 HE 6 PET CG CAP 0.100000 12.0110 0 41246 HE 6 PET C1 CL 0.630000 12.0110 0 41247 HE 6 PET O11 OBL -0.520000 15.9990 0 41248 HE 6 PET O12 OSL -0.340000 15.9990 0 41249 HE 6 PET C3 CTL2 -0.050000 12.0110 0 41250 HE 6 PET H31 HAL2 0.090000 1.0080 0 41251 HE 6 PET H32 HAL2 0.090000 1.0080 0 41252 HE 6 PET CZ CAP 0.100000 12.0110 0 41253 HE 6 PET C2 CL 0.630000 12.0110 0 41254 HE 6 PET O21 OBL -0.520000 15.9990 0 41255 HE 6 PET O22 OSL -0.340000 15.9990 0 41256 HE 6 PET C4 CTL2 -0.050000 12.0110 0 41257 HE 6 PET H41 HAL2 0.090000 1.0080 0 41258 HE 6 PET H42 HAL2 0.090000 1.0080 0 41259 HE 7 PET CD1 CAP -0.115000 12.0110 0 41260 HE 7 PET HD1 HP 0.115000 1.0080 0 41261 HE 7 PET CE1 CAP -0.115000 12.0110 0 41262 HE 7 PET HE1 HP 0.115000 1.0080 0 41263 HE 7 PET CD2 CAP -0.115000 12.0110 0 41264 HE 7 PET HD2 HP 0.115000 1.0080 0 41265 HE 7 PET CE2 CAP -0.115000 12.0110 0 41266 HE 7 PET HE2 HP 0.115000 1.0080 0 41267 HE 7 PET CG CAP 0.100000 12.0110 0 41268 HE 7 PET C1 CL 0.630000 12.0110 0 41269 HE 7 PET O11 OBL -0.520000 15.9990 0 41270 HE 7 PET O12 OSL -0.340000 15.9990 0 41271 HE 7 PET C3 CTL2 -0.050000 12.0110 0 41272 HE 7 PET H31 HAL2 0.090000 1.0080 0 41273 HE 7 PET H32 HAL2 0.090000 1.0080 0 41274 HE 7 PET CZ CAP 0.100000 12.0110 0 41275 HE 7 PET C2 CL 0.630000 12.0110 0 41276 HE 7 PET O21 OBL -0.520000 15.9990 0 41277 HE 7 PET O22 OSL -0.340000 15.9990 0 41278 HE 7 PET C4 CTL2 -0.050000 12.0110 0 41279 HE 7 PET H41 HAL2 0.090000 1.0080 0 41280 HE 7 PET H42 HAL2 0.090000 1.0080 0 41281 HE 8 PET CD1 CAP -0.115000 12.0110 0 41282 HE 8 PET HD1 HP 0.115000 1.0080 0 41283 HE 8 PET CE1 CAP -0.115000 12.0110 0 41284 HE 8 PET HE1 HP 0.115000 1.0080 0 41285 HE 8 PET CD2 CAP -0.115000 12.0110 0 41286 HE 8 PET HD2 HP 0.115000 1.0080 0 41287 HE 8 PET CE2 CAP -0.115000 12.0110 0 41288 HE 8 PET HE2 HP 0.115000 1.0080 0 41289 HE 8 PET CG CAP 0.100000 12.0110 0 41290 HE 8 PET C1 CL 0.630000 12.0110 0 41291 HE 8 PET O11 OBL -0.520000 15.9990 0 41292 HE 8 PET O12 OSL -0.340000 15.9990 0 41293 HE 8 PET C3 CTL2 -0.050000 12.0110 0 41294 HE 8 PET H31 HAL2 0.090000 1.0080 0 41295 HE 8 PET H32 HAL2 0.090000 1.0080 0 41296 HE 8 PET CZ CAP 0.100000 12.0110 0 41297 HE 8 PET C2 CL 0.630000 12.0110 0 41298 HE 8 PET O21 OBL -0.520000 15.9990 0 41299 HE 8 PET O22 OSL -0.340000 15.9990 0 41300 HE 8 PET C4 CTL2 -0.050000 12.0110 0 41301 HE 8 PET H41 HAL2 0.090000 1.0080 0 41302 HE 8 PET H42 HAL2 0.090000 1.0080 0 41303 HE 9 PET C1 CD 0.750000 12.0110 0 41304 HE 9 PET O11 OB -0.550000 15.9990 0 41305 HE 9 PET O12 OH1 -0.610000 15.9990 0 41306 HE 9 PET CG CAP -0.030000 12.0110 0 41307 HE 9 PET H12 H 0.440000 1.0080 0 41308 HE 9 PET CD1 CAP -0.115000 12.0110 0 41309 HE 9 PET HD1 HP 0.115000 1.0080 0 41310 HE 9 PET CE1 CAP -0.115000 12.0110 0 41311 HE 9 PET HE1 HP 0.115000 1.0080 0 41312 HE 9 PET CD2 CAP -0.115000 12.0110 0 41313 HE 9 PET HD2 HP 0.115000 1.0080 0 41314 HE 9 PET CE2 CAP -0.115000 12.0110 0 41315 HE 9 PET HE2 HP 0.115000 1.0080 0 41316 HE 9 PET CZ CAP 0.100000 12.0110 0 41317 HE 9 PET C2 CL 0.630000 12.0110 0 41318 HE 9 PET O21 OBL -0.520000 15.9990 0 41319 HE 9 PET O22 OSL -0.340000 15.9990 0 41320 HE 9 PET C4 CTL2 -0.050000 12.0110 0 41321 HE 9 PET H41 HAL2 0.090000 1.0080 0 41322 HE 9 PET H42 HAL2 0.090000 1.0080 0 41323 HF 1 PET C2 CD 0.750000 12.0110 0 41324 HF 1 PET O21 OB -0.550000 15.9990 0 41325 HF 1 PET O22 OH1 -0.610000 15.9990 0 41326 HF 1 PET CZ CAP -0.030000 12.0110 0 41327 HF 1 PET H22 H 0.440000 1.0080 0 41328 HF 1 PET CD1 CAP -0.115000 12.0110 0 41329 HF 1 PET HD1 HP 0.115000 1.0080 0 41330 HF 1 PET CE1 CAP -0.115000 12.0110 0 41331 HF 1 PET HE1 HP 0.115000 1.0080 0 41332 HF 1 PET CD2 CAP -0.115000 12.0110 0 41333 HF 1 PET HD2 HP 0.115000 1.0080 0 41334 HF 1 PET CE2 CAP -0.115000 12.0110 0 41335 HF 1 PET HE2 HP 0.115000 1.0080 0 41336 HF 1 PET CG CAP 0.100000 12.0110 0 41337 HF 1 PET C1 CL 0.630000 12.0110 0 41338 HF 1 PET O11 OBL -0.520000 15.9990 0 41339 HF 1 PET O12 OSL -0.340000 15.9990 0 41340 HF 1 PET C3 CTL2 -0.050000 12.0110 0 41341 HF 1 PET H31 HAL2 0.090000 1.0080 0 41342 HF 1 PET H32 HAL2 0.090000 1.0080 0 41343 HF 2 PET CD1 CAP -0.115000 12.0110 0 41344 HF 2 PET HD1 HP 0.115000 1.0080 0 41345 HF 2 PET CE1 CAP -0.115000 12.0110 0 41346 HF 2 PET HE1 HP 0.115000 1.0080 0 41347 HF 2 PET CD2 CAP -0.115000 12.0110 0 41348 HF 2 PET HD2 HP 0.115000 1.0080 0 41349 HF 2 PET CE2 CAP -0.115000 12.0110 0 41350 HF 2 PET HE2 HP 0.115000 1.0080 0 41351 HF 2 PET CG CAP 0.100000 12.0110 0 41352 HF 2 PET C1 CL 0.630000 12.0110 0 41353 HF 2 PET O11 OBL -0.520000 15.9990 0 41354 HF 2 PET O12 OSL -0.340000 15.9990 0 41355 HF 2 PET C3 CTL2 -0.050000 12.0110 0 41356 HF 2 PET H31 HAL2 0.090000 1.0080 0 41357 HF 2 PET H32 HAL2 0.090000 1.0080 0 41358 HF 2 PET CZ CAP 0.100000 12.0110 0 41359 HF 2 PET C2 CL 0.630000 12.0110 0 41360 HF 2 PET O21 OBL -0.520000 15.9990 0 41361 HF 2 PET O22 OSL -0.340000 15.9990 0 41362 HF 2 PET C4 CTL2 -0.050000 12.0110 0 41363 HF 2 PET H41 HAL2 0.090000 1.0080 0 41364 HF 2 PET H42 HAL2 0.090000 1.0080 0 41365 HF 3 PET CD1 CAP -0.115000 12.0110 0 41366 HF 3 PET HD1 HP 0.115000 1.0080 0 41367 HF 3 PET CE1 CAP -0.115000 12.0110 0 41368 HF 3 PET HE1 HP 0.115000 1.0080 0 41369 HF 3 PET CD2 CAP -0.115000 12.0110 0 41370 HF 3 PET HD2 HP 0.115000 1.0080 0 41371 HF 3 PET CE2 CAP -0.115000 12.0110 0 41372 HF 3 PET HE2 HP 0.115000 1.0080 0 41373 HF 3 PET CG CAP 0.100000 12.0110 0 41374 HF 3 PET C1 CL 0.630000 12.0110 0 41375 HF 3 PET O11 OBL -0.520000 15.9990 0 41376 HF 3 PET O12 OSL -0.340000 15.9990 0 41377 HF 3 PET C3 CTL2 -0.050000 12.0110 0 41378 HF 3 PET H31 HAL2 0.090000 1.0080 0 41379 HF 3 PET H32 HAL2 0.090000 1.0080 0 41380 HF 3 PET CZ CAP 0.100000 12.0110 0 41381 HF 3 PET C2 CL 0.630000 12.0110 0 41382 HF 3 PET O21 OBL -0.520000 15.9990 0 41383 HF 3 PET O22 OSL -0.340000 15.9990 0 41384 HF 3 PET C4 CTL2 -0.050000 12.0110 0 41385 HF 3 PET H41 HAL2 0.090000 1.0080 0 41386 HF 3 PET H42 HAL2 0.090000 1.0080 0 41387 HF 4 PET CD1 CAP -0.115000 12.0110 0 41388 HF 4 PET HD1 HP 0.115000 1.0080 0 41389 HF 4 PET CE1 CAP -0.115000 12.0110 0 41390 HF 4 PET HE1 HP 0.115000 1.0080 0 41391 HF 4 PET CD2 CAP -0.115000 12.0110 0 41392 HF 4 PET HD2 HP 0.115000 1.0080 0 41393 HF 4 PET CE2 CAP -0.115000 12.0110 0 41394 HF 4 PET HE2 HP 0.115000 1.0080 0 41395 HF 4 PET CG CAP 0.100000 12.0110 0 41396 HF 4 PET C1 CL 0.630000 12.0110 0 41397 HF 4 PET O11 OBL -0.520000 15.9990 0 41398 HF 4 PET O12 OSL -0.340000 15.9990 0 41399 HF 4 PET C3 CTL2 -0.050000 12.0110 0 41400 HF 4 PET H31 HAL2 0.090000 1.0080 0 41401 HF 4 PET H32 HAL2 0.090000 1.0080 0 41402 HF 4 PET CZ CAP 0.100000 12.0110 0 41403 HF 4 PET C2 CL 0.630000 12.0110 0 41404 HF 4 PET O21 OBL -0.520000 15.9990 0 41405 HF 4 PET O22 OSL -0.340000 15.9990 0 41406 HF 4 PET C4 CTL2 -0.050000 12.0110 0 41407 HF 4 PET H41 HAL2 0.090000 1.0080 0 41408 HF 4 PET H42 HAL2 0.090000 1.0080 0 41409 HF 5 PET CD1 CAP -0.115000 12.0110 0 41410 HF 5 PET HD1 HP 0.115000 1.0080 0 41411 HF 5 PET CE1 CAP -0.115000 12.0110 0 41412 HF 5 PET HE1 HP 0.115000 1.0080 0 41413 HF 5 PET CD2 CAP -0.115000 12.0110 0 41414 HF 5 PET HD2 HP 0.115000 1.0080 0 41415 HF 5 PET CE2 CAP -0.115000 12.0110 0 41416 HF 5 PET HE2 HP 0.115000 1.0080 0 41417 HF 5 PET CG CAP 0.100000 12.0110 0 41418 HF 5 PET C1 CL 0.630000 12.0110 0 41419 HF 5 PET O11 OBL -0.520000 15.9990 0 41420 HF 5 PET O12 OSL -0.340000 15.9990 0 41421 HF 5 PET C3 CTL2 -0.050000 12.0110 0 41422 HF 5 PET H31 HAL2 0.090000 1.0080 0 41423 HF 5 PET H32 HAL2 0.090000 1.0080 0 41424 HF 5 PET CZ CAP 0.100000 12.0110 0 41425 HF 5 PET C2 CL 0.630000 12.0110 0 41426 HF 5 PET O21 OBL -0.520000 15.9990 0 41427 HF 5 PET O22 OSL -0.340000 15.9990 0 41428 HF 5 PET C4 CTL2 -0.050000 12.0110 0 41429 HF 5 PET H41 HAL2 0.090000 1.0080 0 41430 HF 5 PET H42 HAL2 0.090000 1.0080 0 41431 HF 6 PET CD1 CAP -0.115000 12.0110 0 41432 HF 6 PET HD1 HP 0.115000 1.0080 0 41433 HF 6 PET CE1 CAP -0.115000 12.0110 0 41434 HF 6 PET HE1 HP 0.115000 1.0080 0 41435 HF 6 PET CD2 CAP -0.115000 12.0110 0 41436 HF 6 PET HD2 HP 0.115000 1.0080 0 41437 HF 6 PET CE2 CAP -0.115000 12.0110 0 41438 HF 6 PET HE2 HP 0.115000 1.0080 0 41439 HF 6 PET CG CAP 0.100000 12.0110 0 41440 HF 6 PET C1 CL 0.630000 12.0110 0 41441 HF 6 PET O11 OBL -0.520000 15.9990 0 41442 HF 6 PET O12 OSL -0.340000 15.9990 0 41443 HF 6 PET C3 CTL2 -0.050000 12.0110 0 41444 HF 6 PET H31 HAL2 0.090000 1.0080 0 41445 HF 6 PET H32 HAL2 0.090000 1.0080 0 41446 HF 6 PET CZ CAP 0.100000 12.0110 0 41447 HF 6 PET C2 CL 0.630000 12.0110 0 41448 HF 6 PET O21 OBL -0.520000 15.9990 0 41449 HF 6 PET O22 OSL -0.340000 15.9990 0 41450 HF 6 PET C4 CTL2 -0.050000 12.0110 0 41451 HF 6 PET H41 HAL2 0.090000 1.0080 0 41452 HF 6 PET H42 HAL2 0.090000 1.0080 0 41453 HF 7 PET CD1 CAP -0.115000 12.0110 0 41454 HF 7 PET HD1 HP 0.115000 1.0080 0 41455 HF 7 PET CE1 CAP -0.115000 12.0110 0 41456 HF 7 PET HE1 HP 0.115000 1.0080 0 41457 HF 7 PET CD2 CAP -0.115000 12.0110 0 41458 HF 7 PET HD2 HP 0.115000 1.0080 0 41459 HF 7 PET CE2 CAP -0.115000 12.0110 0 41460 HF 7 PET HE2 HP 0.115000 1.0080 0 41461 HF 7 PET CG CAP 0.100000 12.0110 0 41462 HF 7 PET C1 CL 0.630000 12.0110 0 41463 HF 7 PET O11 OBL -0.520000 15.9990 0 41464 HF 7 PET O12 OSL -0.340000 15.9990 0 41465 HF 7 PET C3 CTL2 -0.050000 12.0110 0 41466 HF 7 PET H31 HAL2 0.090000 1.0080 0 41467 HF 7 PET H32 HAL2 0.090000 1.0080 0 41468 HF 7 PET CZ CAP 0.100000 12.0110 0 41469 HF 7 PET C2 CL 0.630000 12.0110 0 41470 HF 7 PET O21 OBL -0.520000 15.9990 0 41471 HF 7 PET O22 OSL -0.340000 15.9990 0 41472 HF 7 PET C4 CTL2 -0.050000 12.0110 0 41473 HF 7 PET H41 HAL2 0.090000 1.0080 0 41474 HF 7 PET H42 HAL2 0.090000 1.0080 0 41475 HF 8 PET CD1 CAP -0.115000 12.0110 0 41476 HF 8 PET HD1 HP 0.115000 1.0080 0 41477 HF 8 PET CE1 CAP -0.115000 12.0110 0 41478 HF 8 PET HE1 HP 0.115000 1.0080 0 41479 HF 8 PET CD2 CAP -0.115000 12.0110 0 41480 HF 8 PET HD2 HP 0.115000 1.0080 0 41481 HF 8 PET CE2 CAP -0.115000 12.0110 0 41482 HF 8 PET HE2 HP 0.115000 1.0080 0 41483 HF 8 PET CG CAP 0.100000 12.0110 0 41484 HF 8 PET C1 CL 0.630000 12.0110 0 41485 HF 8 PET O11 OBL -0.520000 15.9990 0 41486 HF 8 PET O12 OSL -0.340000 15.9990 0 41487 HF 8 PET C3 CTL2 -0.050000 12.0110 0 41488 HF 8 PET H31 HAL2 0.090000 1.0080 0 41489 HF 8 PET H32 HAL2 0.090000 1.0080 0 41490 HF 8 PET CZ CAP 0.100000 12.0110 0 41491 HF 8 PET C2 CL 0.630000 12.0110 0 41492 HF 8 PET O21 OBL -0.520000 15.9990 0 41493 HF 8 PET O22 OSL -0.340000 15.9990 0 41494 HF 8 PET C4 CTL2 -0.050000 12.0110 0 41495 HF 8 PET H41 HAL2 0.090000 1.0080 0 41496 HF 8 PET H42 HAL2 0.090000 1.0080 0 41497 HF 9 PET C1 CD 0.750000 12.0110 0 41498 HF 9 PET O11 OB -0.550000 15.9990 0 41499 HF 9 PET O12 OH1 -0.610000 15.9990 0 41500 HF 9 PET CG CAP -0.030000 12.0110 0 41501 HF 9 PET H12 H 0.440000 1.0080 0 41502 HF 9 PET CD1 CAP -0.115000 12.0110 0 41503 HF 9 PET HD1 HP 0.115000 1.0080 0 41504 HF 9 PET CE1 CAP -0.115000 12.0110 0 41505 HF 9 PET HE1 HP 0.115000 1.0080 0 41506 HF 9 PET CD2 CAP -0.115000 12.0110 0 41507 HF 9 PET HD2 HP 0.115000 1.0080 0 41508 HF 9 PET CE2 CAP -0.115000 12.0110 0 41509 HF 9 PET HE2 HP 0.115000 1.0080 0 41510 HF 9 PET CZ CAP 0.100000 12.0110 0 41511 HF 9 PET C2 CL 0.630000 12.0110 0 41512 HF 9 PET O21 OBL -0.520000 15.9990 0 41513 HF 9 PET O22 OSL -0.340000 15.9990 0 41514 HF 9 PET C4 CTL2 -0.050000 12.0110 0 41515 HF 9 PET H41 HAL2 0.090000 1.0080 0 41516 HF 9 PET H42 HAL2 0.090000 1.0080 0 41517 HG 1 PET C2 CD 0.750000 12.0110 0 41518 HG 1 PET O21 OB -0.550000 15.9990 0 41519 HG 1 PET O22 OH1 -0.610000 15.9990 0 41520 HG 1 PET CZ CAP -0.030000 12.0110 0 41521 HG 1 PET H22 H 0.440000 1.0080 0 41522 HG 1 PET CD1 CAP -0.115000 12.0110 0 41523 HG 1 PET HD1 HP 0.115000 1.0080 0 41524 HG 1 PET CE1 CAP -0.115000 12.0110 0 41525 HG 1 PET HE1 HP 0.115000 1.0080 0 41526 HG 1 PET CD2 CAP -0.115000 12.0110 0 41527 HG 1 PET HD2 HP 0.115000 1.0080 0 41528 HG 1 PET CE2 CAP -0.115000 12.0110 0 41529 HG 1 PET HE2 HP 0.115000 1.0080 0 41530 HG 1 PET CG CAP 0.100000 12.0110 0 41531 HG 1 PET C1 CL 0.630000 12.0110 0 41532 HG 1 PET O11 OBL -0.520000 15.9990 0 41533 HG 1 PET O12 OSL -0.340000 15.9990 0 41534 HG 1 PET C3 CTL2 -0.050000 12.0110 0 41535 HG 1 PET H31 HAL2 0.090000 1.0080 0 41536 HG 1 PET H32 HAL2 0.090000 1.0080 0 41537 HG 2 PET CD1 CAP -0.115000 12.0110 0 41538 HG 2 PET HD1 HP 0.115000 1.0080 0 41539 HG 2 PET CE1 CAP -0.115000 12.0110 0 41540 HG 2 PET HE1 HP 0.115000 1.0080 0 41541 HG 2 PET CD2 CAP -0.115000 12.0110 0 41542 HG 2 PET HD2 HP 0.115000 1.0080 0 41543 HG 2 PET CE2 CAP -0.115000 12.0110 0 41544 HG 2 PET HE2 HP 0.115000 1.0080 0 41545 HG 2 PET CG CAP 0.100000 12.0110 0 41546 HG 2 PET C1 CL 0.630000 12.0110 0 41547 HG 2 PET O11 OBL -0.520000 15.9990 0 41548 HG 2 PET O12 OSL -0.340000 15.9990 0 41549 HG 2 PET C3 CTL2 -0.050000 12.0110 0 41550 HG 2 PET H31 HAL2 0.090000 1.0080 0 41551 HG 2 PET H32 HAL2 0.090000 1.0080 0 41552 HG 2 PET CZ CAP 0.100000 12.0110 0 41553 HG 2 PET C2 CL 0.630000 12.0110 0 41554 HG 2 PET O21 OBL -0.520000 15.9990 0 41555 HG 2 PET O22 OSL -0.340000 15.9990 0 41556 HG 2 PET C4 CTL2 -0.050000 12.0110 0 41557 HG 2 PET H41 HAL2 0.090000 1.0080 0 41558 HG 2 PET H42 HAL2 0.090000 1.0080 0 41559 HG 3 PET CD1 CAP -0.115000 12.0110 0 41560 HG 3 PET HD1 HP 0.115000 1.0080 0 41561 HG 3 PET CE1 CAP -0.115000 12.0110 0 41562 HG 3 PET HE1 HP 0.115000 1.0080 0 41563 HG 3 PET CD2 CAP -0.115000 12.0110 0 41564 HG 3 PET HD2 HP 0.115000 1.0080 0 41565 HG 3 PET CE2 CAP -0.115000 12.0110 0 41566 HG 3 PET HE2 HP 0.115000 1.0080 0 41567 HG 3 PET CG CAP 0.100000 12.0110 0 41568 HG 3 PET C1 CL 0.630000 12.0110 0 41569 HG 3 PET O11 OBL -0.520000 15.9990 0 41570 HG 3 PET O12 OSL -0.340000 15.9990 0 41571 HG 3 PET C3 CTL2 -0.050000 12.0110 0 41572 HG 3 PET H31 HAL2 0.090000 1.0080 0 41573 HG 3 PET H32 HAL2 0.090000 1.0080 0 41574 HG 3 PET CZ CAP 0.100000 12.0110 0 41575 HG 3 PET C2 CL 0.630000 12.0110 0 41576 HG 3 PET O21 OBL -0.520000 15.9990 0 41577 HG 3 PET O22 OSL -0.340000 15.9990 0 41578 HG 3 PET C4 CTL2 -0.050000 12.0110 0 41579 HG 3 PET H41 HAL2 0.090000 1.0080 0 41580 HG 3 PET H42 HAL2 0.090000 1.0080 0 41581 HG 4 PET CD1 CAP -0.115000 12.0110 0 41582 HG 4 PET HD1 HP 0.115000 1.0080 0 41583 HG 4 PET CE1 CAP -0.115000 12.0110 0 41584 HG 4 PET HE1 HP 0.115000 1.0080 0 41585 HG 4 PET CD2 CAP -0.115000 12.0110 0 41586 HG 4 PET HD2 HP 0.115000 1.0080 0 41587 HG 4 PET CE2 CAP -0.115000 12.0110 0 41588 HG 4 PET HE2 HP 0.115000 1.0080 0 41589 HG 4 PET CG CAP 0.100000 12.0110 0 41590 HG 4 PET C1 CL 0.630000 12.0110 0 41591 HG 4 PET O11 OBL -0.520000 15.9990 0 41592 HG 4 PET O12 OSL -0.340000 15.9990 0 41593 HG 4 PET C3 CTL2 -0.050000 12.0110 0 41594 HG 4 PET H31 HAL2 0.090000 1.0080 0 41595 HG 4 PET H32 HAL2 0.090000 1.0080 0 41596 HG 4 PET CZ CAP 0.100000 12.0110 0 41597 HG 4 PET C2 CL 0.630000 12.0110 0 41598 HG 4 PET O21 OBL -0.520000 15.9990 0 41599 HG 4 PET O22 OSL -0.340000 15.9990 0 41600 HG 4 PET C4 CTL2 -0.050000 12.0110 0 41601 HG 4 PET H41 HAL2 0.090000 1.0080 0 41602 HG 4 PET H42 HAL2 0.090000 1.0080 0 41603 HG 5 PET CD1 CAP -0.115000 12.0110 0 41604 HG 5 PET HD1 HP 0.115000 1.0080 0 41605 HG 5 PET CE1 CAP -0.115000 12.0110 0 41606 HG 5 PET HE1 HP 0.115000 1.0080 0 41607 HG 5 PET CD2 CAP -0.115000 12.0110 0 41608 HG 5 PET HD2 HP 0.115000 1.0080 0 41609 HG 5 PET CE2 CAP -0.115000 12.0110 0 41610 HG 5 PET HE2 HP 0.115000 1.0080 0 41611 HG 5 PET CG CAP 0.100000 12.0110 0 41612 HG 5 PET C1 CL 0.630000 12.0110 0 41613 HG 5 PET O11 OBL -0.520000 15.9990 0 41614 HG 5 PET O12 OSL -0.340000 15.9990 0 41615 HG 5 PET C3 CTL2 -0.050000 12.0110 0 41616 HG 5 PET H31 HAL2 0.090000 1.0080 0 41617 HG 5 PET H32 HAL2 0.090000 1.0080 0 41618 HG 5 PET CZ CAP 0.100000 12.0110 0 41619 HG 5 PET C2 CL 0.630000 12.0110 0 41620 HG 5 PET O21 OBL -0.520000 15.9990 0 41621 HG 5 PET O22 OSL -0.340000 15.9990 0 41622 HG 5 PET C4 CTL2 -0.050000 12.0110 0 41623 HG 5 PET H41 HAL2 0.090000 1.0080 0 41624 HG 5 PET H42 HAL2 0.090000 1.0080 0 41625 HG 6 PET CD1 CAP -0.115000 12.0110 0 41626 HG 6 PET HD1 HP 0.115000 1.0080 0 41627 HG 6 PET CE1 CAP -0.115000 12.0110 0 41628 HG 6 PET HE1 HP 0.115000 1.0080 0 41629 HG 6 PET CD2 CAP -0.115000 12.0110 0 41630 HG 6 PET HD2 HP 0.115000 1.0080 0 41631 HG 6 PET CE2 CAP -0.115000 12.0110 0 41632 HG 6 PET HE2 HP 0.115000 1.0080 0 41633 HG 6 PET CG CAP 0.100000 12.0110 0 41634 HG 6 PET C1 CL 0.630000 12.0110 0 41635 HG 6 PET O11 OBL -0.520000 15.9990 0 41636 HG 6 PET O12 OSL -0.340000 15.9990 0 41637 HG 6 PET C3 CTL2 -0.050000 12.0110 0 41638 HG 6 PET H31 HAL2 0.090000 1.0080 0 41639 HG 6 PET H32 HAL2 0.090000 1.0080 0 41640 HG 6 PET CZ CAP 0.100000 12.0110 0 41641 HG 6 PET C2 CL 0.630000 12.0110 0 41642 HG 6 PET O21 OBL -0.520000 15.9990 0 41643 HG 6 PET O22 OSL -0.340000 15.9990 0 41644 HG 6 PET C4 CTL2 -0.050000 12.0110 0 41645 HG 6 PET H41 HAL2 0.090000 1.0080 0 41646 HG 6 PET H42 HAL2 0.090000 1.0080 0 41647 HG 7 PET CD1 CAP -0.115000 12.0110 0 41648 HG 7 PET HD1 HP 0.115000 1.0080 0 41649 HG 7 PET CE1 CAP -0.115000 12.0110 0 41650 HG 7 PET HE1 HP 0.115000 1.0080 0 41651 HG 7 PET CD2 CAP -0.115000 12.0110 0 41652 HG 7 PET HD2 HP 0.115000 1.0080 0 41653 HG 7 PET CE2 CAP -0.115000 12.0110 0 41654 HG 7 PET HE2 HP 0.115000 1.0080 0 41655 HG 7 PET CG CAP 0.100000 12.0110 0 41656 HG 7 PET C1 CL 0.630000 12.0110 0 41657 HG 7 PET O11 OBL -0.520000 15.9990 0 41658 HG 7 PET O12 OSL -0.340000 15.9990 0 41659 HG 7 PET C3 CTL2 -0.050000 12.0110 0 41660 HG 7 PET H31 HAL2 0.090000 1.0080 0 41661 HG 7 PET H32 HAL2 0.090000 1.0080 0 41662 HG 7 PET CZ CAP 0.100000 12.0110 0 41663 HG 7 PET C2 CL 0.630000 12.0110 0 41664 HG 7 PET O21 OBL -0.520000 15.9990 0 41665 HG 7 PET O22 OSL -0.340000 15.9990 0 41666 HG 7 PET C4 CTL2 -0.050000 12.0110 0 41667 HG 7 PET H41 HAL2 0.090000 1.0080 0 41668 HG 7 PET H42 HAL2 0.090000 1.0080 0 41669 HG 8 PET CD1 CAP -0.115000 12.0110 0 41670 HG 8 PET HD1 HP 0.115000 1.0080 0 41671 HG 8 PET CE1 CAP -0.115000 12.0110 0 41672 HG 8 PET HE1 HP 0.115000 1.0080 0 41673 HG 8 PET CD2 CAP -0.115000 12.0110 0 41674 HG 8 PET HD2 HP 0.115000 1.0080 0 41675 HG 8 PET CE2 CAP -0.115000 12.0110 0 41676 HG 8 PET HE2 HP 0.115000 1.0080 0 41677 HG 8 PET CG CAP 0.100000 12.0110 0 41678 HG 8 PET C1 CL 0.630000 12.0110 0 41679 HG 8 PET O11 OBL -0.520000 15.9990 0 41680 HG 8 PET O12 OSL -0.340000 15.9990 0 41681 HG 8 PET C3 CTL2 -0.050000 12.0110 0 41682 HG 8 PET H31 HAL2 0.090000 1.0080 0 41683 HG 8 PET H32 HAL2 0.090000 1.0080 0 41684 HG 8 PET CZ CAP 0.100000 12.0110 0 41685 HG 8 PET C2 CL 0.630000 12.0110 0 41686 HG 8 PET O21 OBL -0.520000 15.9990 0 41687 HG 8 PET O22 OSL -0.340000 15.9990 0 41688 HG 8 PET C4 CTL2 -0.050000 12.0110 0 41689 HG 8 PET H41 HAL2 0.090000 1.0080 0 41690 HG 8 PET H42 HAL2 0.090000 1.0080 0 41691 HG 9 PET C1 CD 0.750000 12.0110 0 41692 HG 9 PET O11 OB -0.550000 15.9990 0 41693 HG 9 PET O12 OH1 -0.610000 15.9990 0 41694 HG 9 PET CG CAP -0.030000 12.0110 0 41695 HG 9 PET H12 H 0.440000 1.0080 0 41696 HG 9 PET CD1 CAP -0.115000 12.0110 0 41697 HG 9 PET HD1 HP 0.115000 1.0080 0 41698 HG 9 PET CE1 CAP -0.115000 12.0110 0 41699 HG 9 PET HE1 HP 0.115000 1.0080 0 41700 HG 9 PET CD2 CAP -0.115000 12.0110 0 41701 HG 9 PET HD2 HP 0.115000 1.0080 0 41702 HG 9 PET CE2 CAP -0.115000 12.0110 0 41703 HG 9 PET HE2 HP 0.115000 1.0080 0 41704 HG 9 PET CZ CAP 0.100000 12.0110 0 41705 HG 9 PET C2 CL 0.630000 12.0110 0 41706 HG 9 PET O21 OBL -0.520000 15.9990 0 41707 HG 9 PET O22 OSL -0.340000 15.9990 0 41708 HG 9 PET C4 CTL2 -0.050000 12.0110 0 41709 HG 9 PET H41 HAL2 0.090000 1.0080 0 41710 HG 9 PET H42 HAL2 0.090000 1.0080 0 41711 HH 1 PET C2 CD 0.750000 12.0110 0 41712 HH 1 PET O21 OB -0.550000 15.9990 0 41713 HH 1 PET O22 OH1 -0.610000 15.9990 0 41714 HH 1 PET CZ CAP -0.030000 12.0110 0 41715 HH 1 PET H22 H 0.440000 1.0080 0 41716 HH 1 PET CD1 CAP -0.115000 12.0110 0 41717 HH 1 PET HD1 HP 0.115000 1.0080 0 41718 HH 1 PET CE1 CAP -0.115000 12.0110 0 41719 HH 1 PET HE1 HP 0.115000 1.0080 0 41720 HH 1 PET CD2 CAP -0.115000 12.0110 0 41721 HH 1 PET HD2 HP 0.115000 1.0080 0 41722 HH 1 PET CE2 CAP -0.115000 12.0110 0 41723 HH 1 PET HE2 HP 0.115000 1.0080 0 41724 HH 1 PET CG CAP 0.100000 12.0110 0 41725 HH 1 PET C1 CL 0.630000 12.0110 0 41726 HH 1 PET O11 OBL -0.520000 15.9990 0 41727 HH 1 PET O12 OSL -0.340000 15.9990 0 41728 HH 1 PET C3 CTL2 -0.050000 12.0110 0 41729 HH 1 PET H31 HAL2 0.090000 1.0080 0 41730 HH 1 PET H32 HAL2 0.090000 1.0080 0 41731 HH 2 PET CD1 CAP -0.115000 12.0110 0 41732 HH 2 PET HD1 HP 0.115000 1.0080 0 41733 HH 2 PET CE1 CAP -0.115000 12.0110 0 41734 HH 2 PET HE1 HP 0.115000 1.0080 0 41735 HH 2 PET CD2 CAP -0.115000 12.0110 0 41736 HH 2 PET HD2 HP 0.115000 1.0080 0 41737 HH 2 PET CE2 CAP -0.115000 12.0110 0 41738 HH 2 PET HE2 HP 0.115000 1.0080 0 41739 HH 2 PET CG CAP 0.100000 12.0110 0 41740 HH 2 PET C1 CL 0.630000 12.0110 0 41741 HH 2 PET O11 OBL -0.520000 15.9990 0 41742 HH 2 PET O12 OSL -0.340000 15.9990 0 41743 HH 2 PET C3 CTL2 -0.050000 12.0110 0 41744 HH 2 PET H31 HAL2 0.090000 1.0080 0 41745 HH 2 PET H32 HAL2 0.090000 1.0080 0 41746 HH 2 PET CZ CAP 0.100000 12.0110 0 41747 HH 2 PET C2 CL 0.630000 12.0110 0 41748 HH 2 PET O21 OBL -0.520000 15.9990 0 41749 HH 2 PET O22 OSL -0.340000 15.9990 0 41750 HH 2 PET C4 CTL2 -0.050000 12.0110 0 41751 HH 2 PET H41 HAL2 0.090000 1.0080 0 41752 HH 2 PET H42 HAL2 0.090000 1.0080 0 41753 HH 3 PET CD1 CAP -0.115000 12.0110 0 41754 HH 3 PET HD1 HP 0.115000 1.0080 0 41755 HH 3 PET CE1 CAP -0.115000 12.0110 0 41756 HH 3 PET HE1 HP 0.115000 1.0080 0 41757 HH 3 PET CD2 CAP -0.115000 12.0110 0 41758 HH 3 PET HD2 HP 0.115000 1.0080 0 41759 HH 3 PET CE2 CAP -0.115000 12.0110 0 41760 HH 3 PET HE2 HP 0.115000 1.0080 0 41761 HH 3 PET CG CAP 0.100000 12.0110 0 41762 HH 3 PET C1 CL 0.630000 12.0110 0 41763 HH 3 PET O11 OBL -0.520000 15.9990 0 41764 HH 3 PET O12 OSL -0.340000 15.9990 0 41765 HH 3 PET C3 CTL2 -0.050000 12.0110 0 41766 HH 3 PET H31 HAL2 0.090000 1.0080 0 41767 HH 3 PET H32 HAL2 0.090000 1.0080 0 41768 HH 3 PET CZ CAP 0.100000 12.0110 0 41769 HH 3 PET C2 CL 0.630000 12.0110 0 41770 HH 3 PET O21 OBL -0.520000 15.9990 0 41771 HH 3 PET O22 OSL -0.340000 15.9990 0 41772 HH 3 PET C4 CTL2 -0.050000 12.0110 0 41773 HH 3 PET H41 HAL2 0.090000 1.0080 0 41774 HH 3 PET H42 HAL2 0.090000 1.0080 0 41775 HH 4 PET CD1 CAP -0.115000 12.0110 0 41776 HH 4 PET HD1 HP 0.115000 1.0080 0 41777 HH 4 PET CE1 CAP -0.115000 12.0110 0 41778 HH 4 PET HE1 HP 0.115000 1.0080 0 41779 HH 4 PET CD2 CAP -0.115000 12.0110 0 41780 HH 4 PET HD2 HP 0.115000 1.0080 0 41781 HH 4 PET CE2 CAP -0.115000 12.0110 0 41782 HH 4 PET HE2 HP 0.115000 1.0080 0 41783 HH 4 PET CG CAP 0.100000 12.0110 0 41784 HH 4 PET C1 CL 0.630000 12.0110 0 41785 HH 4 PET O11 OBL -0.520000 15.9990 0 41786 HH 4 PET O12 OSL -0.340000 15.9990 0 41787 HH 4 PET C3 CTL2 -0.050000 12.0110 0 41788 HH 4 PET H31 HAL2 0.090000 1.0080 0 41789 HH 4 PET H32 HAL2 0.090000 1.0080 0 41790 HH 4 PET CZ CAP 0.100000 12.0110 0 41791 HH 4 PET C2 CL 0.630000 12.0110 0 41792 HH 4 PET O21 OBL -0.520000 15.9990 0 41793 HH 4 PET O22 OSL -0.340000 15.9990 0 41794 HH 4 PET C4 CTL2 -0.050000 12.0110 0 41795 HH 4 PET H41 HAL2 0.090000 1.0080 0 41796 HH 4 PET H42 HAL2 0.090000 1.0080 0 41797 HH 5 PET CD1 CAP -0.115000 12.0110 0 41798 HH 5 PET HD1 HP 0.115000 1.0080 0 41799 HH 5 PET CE1 CAP -0.115000 12.0110 0 41800 HH 5 PET HE1 HP 0.115000 1.0080 0 41801 HH 5 PET CD2 CAP -0.115000 12.0110 0 41802 HH 5 PET HD2 HP 0.115000 1.0080 0 41803 HH 5 PET CE2 CAP -0.115000 12.0110 0 41804 HH 5 PET HE2 HP 0.115000 1.0080 0 41805 HH 5 PET CG CAP 0.100000 12.0110 0 41806 HH 5 PET C1 CL 0.630000 12.0110 0 41807 HH 5 PET O11 OBL -0.520000 15.9990 0 41808 HH 5 PET O12 OSL -0.340000 15.9990 0 41809 HH 5 PET C3 CTL2 -0.050000 12.0110 0 41810 HH 5 PET H31 HAL2 0.090000 1.0080 0 41811 HH 5 PET H32 HAL2 0.090000 1.0080 0 41812 HH 5 PET CZ CAP 0.100000 12.0110 0 41813 HH 5 PET C2 CL 0.630000 12.0110 0 41814 HH 5 PET O21 OBL -0.520000 15.9990 0 41815 HH 5 PET O22 OSL -0.340000 15.9990 0 41816 HH 5 PET C4 CTL2 -0.050000 12.0110 0 41817 HH 5 PET H41 HAL2 0.090000 1.0080 0 41818 HH 5 PET H42 HAL2 0.090000 1.0080 0 41819 HH 6 PET CD1 CAP -0.115000 12.0110 0 41820 HH 6 PET HD1 HP 0.115000 1.0080 0 41821 HH 6 PET CE1 CAP -0.115000 12.0110 0 41822 HH 6 PET HE1 HP 0.115000 1.0080 0 41823 HH 6 PET CD2 CAP -0.115000 12.0110 0 41824 HH 6 PET HD2 HP 0.115000 1.0080 0 41825 HH 6 PET CE2 CAP -0.115000 12.0110 0 41826 HH 6 PET HE2 HP 0.115000 1.0080 0 41827 HH 6 PET CG CAP 0.100000 12.0110 0 41828 HH 6 PET C1 CL 0.630000 12.0110 0 41829 HH 6 PET O11 OBL -0.520000 15.9990 0 41830 HH 6 PET O12 OSL -0.340000 15.9990 0 41831 HH 6 PET C3 CTL2 -0.050000 12.0110 0 41832 HH 6 PET H31 HAL2 0.090000 1.0080 0 41833 HH 6 PET H32 HAL2 0.090000 1.0080 0 41834 HH 6 PET CZ CAP 0.100000 12.0110 0 41835 HH 6 PET C2 CL 0.630000 12.0110 0 41836 HH 6 PET O21 OBL -0.520000 15.9990 0 41837 HH 6 PET O22 OSL -0.340000 15.9990 0 41838 HH 6 PET C4 CTL2 -0.050000 12.0110 0 41839 HH 6 PET H41 HAL2 0.090000 1.0080 0 41840 HH 6 PET H42 HAL2 0.090000 1.0080 0 41841 HH 7 PET CD1 CAP -0.115000 12.0110 0 41842 HH 7 PET HD1 HP 0.115000 1.0080 0 41843 HH 7 PET CE1 CAP -0.115000 12.0110 0 41844 HH 7 PET HE1 HP 0.115000 1.0080 0 41845 HH 7 PET CD2 CAP -0.115000 12.0110 0 41846 HH 7 PET HD2 HP 0.115000 1.0080 0 41847 HH 7 PET CE2 CAP -0.115000 12.0110 0 41848 HH 7 PET HE2 HP 0.115000 1.0080 0 41849 HH 7 PET CG CAP 0.100000 12.0110 0 41850 HH 7 PET C1 CL 0.630000 12.0110 0 41851 HH 7 PET O11 OBL -0.520000 15.9990 0 41852 HH 7 PET O12 OSL -0.340000 15.9990 0 41853 HH 7 PET C3 CTL2 -0.050000 12.0110 0 41854 HH 7 PET H31 HAL2 0.090000 1.0080 0 41855 HH 7 PET H32 HAL2 0.090000 1.0080 0 41856 HH 7 PET CZ CAP 0.100000 12.0110 0 41857 HH 7 PET C2 CL 0.630000 12.0110 0 41858 HH 7 PET O21 OBL -0.520000 15.9990 0 41859 HH 7 PET O22 OSL -0.340000 15.9990 0 41860 HH 7 PET C4 CTL2 -0.050000 12.0110 0 41861 HH 7 PET H41 HAL2 0.090000 1.0080 0 41862 HH 7 PET H42 HAL2 0.090000 1.0080 0 41863 HH 8 PET CD1 CAP -0.115000 12.0110 0 41864 HH 8 PET HD1 HP 0.115000 1.0080 0 41865 HH 8 PET CE1 CAP -0.115000 12.0110 0 41866 HH 8 PET HE1 HP 0.115000 1.0080 0 41867 HH 8 PET CD2 CAP -0.115000 12.0110 0 41868 HH 8 PET HD2 HP 0.115000 1.0080 0 41869 HH 8 PET CE2 CAP -0.115000 12.0110 0 41870 HH 8 PET HE2 HP 0.115000 1.0080 0 41871 HH 8 PET CG CAP 0.100000 12.0110 0 41872 HH 8 PET C1 CL 0.630000 12.0110 0 41873 HH 8 PET O11 OBL -0.520000 15.9990 0 41874 HH 8 PET O12 OSL -0.340000 15.9990 0 41875 HH 8 PET C3 CTL2 -0.050000 12.0110 0 41876 HH 8 PET H31 HAL2 0.090000 1.0080 0 41877 HH 8 PET H32 HAL2 0.090000 1.0080 0 41878 HH 8 PET CZ CAP 0.100000 12.0110 0 41879 HH 8 PET C2 CL 0.630000 12.0110 0 41880 HH 8 PET O21 OBL -0.520000 15.9990 0 41881 HH 8 PET O22 OSL -0.340000 15.9990 0 41882 HH 8 PET C4 CTL2 -0.050000 12.0110 0 41883 HH 8 PET H41 HAL2 0.090000 1.0080 0 41884 HH 8 PET H42 HAL2 0.090000 1.0080 0 41885 HH 9 PET C1 CD 0.750000 12.0110 0 41886 HH 9 PET O11 OB -0.550000 15.9990 0 41887 HH 9 PET O12 OH1 -0.610000 15.9990 0 41888 HH 9 PET CG CAP -0.030000 12.0110 0 41889 HH 9 PET H12 H 0.440000 1.0080 0 41890 HH 9 PET CD1 CAP -0.115000 12.0110 0 41891 HH 9 PET HD1 HP 0.115000 1.0080 0 41892 HH 9 PET CE1 CAP -0.115000 12.0110 0 41893 HH 9 PET HE1 HP 0.115000 1.0080 0 41894 HH 9 PET CD2 CAP -0.115000 12.0110 0 41895 HH 9 PET HD2 HP 0.115000 1.0080 0 41896 HH 9 PET CE2 CAP -0.115000 12.0110 0 41897 HH 9 PET HE2 HP 0.115000 1.0080 0 41898 HH 9 PET CZ CAP 0.100000 12.0110 0 41899 HH 9 PET C2 CL 0.630000 12.0110 0 41900 HH 9 PET O21 OBL -0.520000 15.9990 0 41901 HH 9 PET O22 OSL -0.340000 15.9990 0 41902 HH 9 PET C4 CTL2 -0.050000 12.0110 0 41903 HH 9 PET H41 HAL2 0.090000 1.0080 0 41904 HH 9 PET H42 HAL2 0.090000 1.0080 0 41905 HI 1 PET C2 CD 0.750000 12.0110 0 41906 HI 1 PET O21 OB -0.550000 15.9990 0 41907 HI 1 PET O22 OH1 -0.610000 15.9990 0 41908 HI 1 PET CZ CAP -0.030000 12.0110 0 41909 HI 1 PET H22 H 0.440000 1.0080 0 41910 HI 1 PET CD1 CAP -0.115000 12.0110 0 41911 HI 1 PET HD1 HP 0.115000 1.0080 0 41912 HI 1 PET CE1 CAP -0.115000 12.0110 0 41913 HI 1 PET HE1 HP 0.115000 1.0080 0 41914 HI 1 PET CD2 CAP -0.115000 12.0110 0 41915 HI 1 PET HD2 HP 0.115000 1.0080 0 41916 HI 1 PET CE2 CAP -0.115000 12.0110 0 41917 HI 1 PET HE2 HP 0.115000 1.0080 0 41918 HI 1 PET CG CAP 0.100000 12.0110 0 41919 HI 1 PET C1 CL 0.630000 12.0110 0 41920 HI 1 PET O11 OBL -0.520000 15.9990 0 41921 HI 1 PET O12 OSL -0.340000 15.9990 0 41922 HI 1 PET C3 CTL2 -0.050000 12.0110 0 41923 HI 1 PET H31 HAL2 0.090000 1.0080 0 41924 HI 1 PET H32 HAL2 0.090000 1.0080 0 41925 HI 2 PET CD1 CAP -0.115000 12.0110 0 41926 HI 2 PET HD1 HP 0.115000 1.0080 0 41927 HI 2 PET CE1 CAP -0.115000 12.0110 0 41928 HI 2 PET HE1 HP 0.115000 1.0080 0 41929 HI 2 PET CD2 CAP -0.115000 12.0110 0 41930 HI 2 PET HD2 HP 0.115000 1.0080 0 41931 HI 2 PET CE2 CAP -0.115000 12.0110 0 41932 HI 2 PET HE2 HP 0.115000 1.0080 0 41933 HI 2 PET CG CAP 0.100000 12.0110 0 41934 HI 2 PET C1 CL 0.630000 12.0110 0 41935 HI 2 PET O11 OBL -0.520000 15.9990 0 41936 HI 2 PET O12 OSL -0.340000 15.9990 0 41937 HI 2 PET C3 CTL2 -0.050000 12.0110 0 41938 HI 2 PET H31 HAL2 0.090000 1.0080 0 41939 HI 2 PET H32 HAL2 0.090000 1.0080 0 41940 HI 2 PET CZ CAP 0.100000 12.0110 0 41941 HI 2 PET C2 CL 0.630000 12.0110 0 41942 HI 2 PET O21 OBL -0.520000 15.9990 0 41943 HI 2 PET O22 OSL -0.340000 15.9990 0 41944 HI 2 PET C4 CTL2 -0.050000 12.0110 0 41945 HI 2 PET H41 HAL2 0.090000 1.0080 0 41946 HI 2 PET H42 HAL2 0.090000 1.0080 0 41947 HI 3 PET CD1 CAP -0.115000 12.0110 0 41948 HI 3 PET HD1 HP 0.115000 1.0080 0 41949 HI 3 PET CE1 CAP -0.115000 12.0110 0 41950 HI 3 PET HE1 HP 0.115000 1.0080 0 41951 HI 3 PET CD2 CAP -0.115000 12.0110 0 41952 HI 3 PET HD2 HP 0.115000 1.0080 0 41953 HI 3 PET CE2 CAP -0.115000 12.0110 0 41954 HI 3 PET HE2 HP 0.115000 1.0080 0 41955 HI 3 PET CG CAP 0.100000 12.0110 0 41956 HI 3 PET C1 CL 0.630000 12.0110 0 41957 HI 3 PET O11 OBL -0.520000 15.9990 0 41958 HI 3 PET O12 OSL -0.340000 15.9990 0 41959 HI 3 PET C3 CTL2 -0.050000 12.0110 0 41960 HI 3 PET H31 HAL2 0.090000 1.0080 0 41961 HI 3 PET H32 HAL2 0.090000 1.0080 0 41962 HI 3 PET CZ CAP 0.100000 12.0110 0 41963 HI 3 PET C2 CL 0.630000 12.0110 0 41964 HI 3 PET O21 OBL -0.520000 15.9990 0 41965 HI 3 PET O22 OSL -0.340000 15.9990 0 41966 HI 3 PET C4 CTL2 -0.050000 12.0110 0 41967 HI 3 PET H41 HAL2 0.090000 1.0080 0 41968 HI 3 PET H42 HAL2 0.090000 1.0080 0 41969 HI 4 PET CD1 CAP -0.115000 12.0110 0 41970 HI 4 PET HD1 HP 0.115000 1.0080 0 41971 HI 4 PET CE1 CAP -0.115000 12.0110 0 41972 HI 4 PET HE1 HP 0.115000 1.0080 0 41973 HI 4 PET CD2 CAP -0.115000 12.0110 0 41974 HI 4 PET HD2 HP 0.115000 1.0080 0 41975 HI 4 PET CE2 CAP -0.115000 12.0110 0 41976 HI 4 PET HE2 HP 0.115000 1.0080 0 41977 HI 4 PET CG CAP 0.100000 12.0110 0 41978 HI 4 PET C1 CL 0.630000 12.0110 0 41979 HI 4 PET O11 OBL -0.520000 15.9990 0 41980 HI 4 PET O12 OSL -0.340000 15.9990 0 41981 HI 4 PET C3 CTL2 -0.050000 12.0110 0 41982 HI 4 PET H31 HAL2 0.090000 1.0080 0 41983 HI 4 PET H32 HAL2 0.090000 1.0080 0 41984 HI 4 PET CZ CAP 0.100000 12.0110 0 41985 HI 4 PET C2 CL 0.630000 12.0110 0 41986 HI 4 PET O21 OBL -0.520000 15.9990 0 41987 HI 4 PET O22 OSL -0.340000 15.9990 0 41988 HI 4 PET C4 CTL2 -0.050000 12.0110 0 41989 HI 4 PET H41 HAL2 0.090000 1.0080 0 41990 HI 4 PET H42 HAL2 0.090000 1.0080 0 41991 HI 5 PET CD1 CAP -0.115000 12.0110 0 41992 HI 5 PET HD1 HP 0.115000 1.0080 0 41993 HI 5 PET CE1 CAP -0.115000 12.0110 0 41994 HI 5 PET HE1 HP 0.115000 1.0080 0 41995 HI 5 PET CD2 CAP -0.115000 12.0110 0 41996 HI 5 PET HD2 HP 0.115000 1.0080 0 41997 HI 5 PET CE2 CAP -0.115000 12.0110 0 41998 HI 5 PET HE2 HP 0.115000 1.0080 0 41999 HI 5 PET CG CAP 0.100000 12.0110 0 42000 HI 5 PET C1 CL 0.630000 12.0110 0 42001 HI 5 PET O11 OBL -0.520000 15.9990 0 42002 HI 5 PET O12 OSL -0.340000 15.9990 0 42003 HI 5 PET C3 CTL2 -0.050000 12.0110 0 42004 HI 5 PET H31 HAL2 0.090000 1.0080 0 42005 HI 5 PET H32 HAL2 0.090000 1.0080 0 42006 HI 5 PET CZ CAP 0.100000 12.0110 0 42007 HI 5 PET C2 CL 0.630000 12.0110 0 42008 HI 5 PET O21 OBL -0.520000 15.9990 0 42009 HI 5 PET O22 OSL -0.340000 15.9990 0 42010 HI 5 PET C4 CTL2 -0.050000 12.0110 0 42011 HI 5 PET H41 HAL2 0.090000 1.0080 0 42012 HI 5 PET H42 HAL2 0.090000 1.0080 0 42013 HI 6 PET CD1 CAP -0.115000 12.0110 0 42014 HI 6 PET HD1 HP 0.115000 1.0080 0 42015 HI 6 PET CE1 CAP -0.115000 12.0110 0 42016 HI 6 PET HE1 HP 0.115000 1.0080 0 42017 HI 6 PET CD2 CAP -0.115000 12.0110 0 42018 HI 6 PET HD2 HP 0.115000 1.0080 0 42019 HI 6 PET CE2 CAP -0.115000 12.0110 0 42020 HI 6 PET HE2 HP 0.115000 1.0080 0 42021 HI 6 PET CG CAP 0.100000 12.0110 0 42022 HI 6 PET C1 CL 0.630000 12.0110 0 42023 HI 6 PET O11 OBL -0.520000 15.9990 0 42024 HI 6 PET O12 OSL -0.340000 15.9990 0 42025 HI 6 PET C3 CTL2 -0.050000 12.0110 0 42026 HI 6 PET H31 HAL2 0.090000 1.0080 0 42027 HI 6 PET H32 HAL2 0.090000 1.0080 0 42028 HI 6 PET CZ CAP 0.100000 12.0110 0 42029 HI 6 PET C2 CL 0.630000 12.0110 0 42030 HI 6 PET O21 OBL -0.520000 15.9990 0 42031 HI 6 PET O22 OSL -0.340000 15.9990 0 42032 HI 6 PET C4 CTL2 -0.050000 12.0110 0 42033 HI 6 PET H41 HAL2 0.090000 1.0080 0 42034 HI 6 PET H42 HAL2 0.090000 1.0080 0 42035 HI 7 PET CD1 CAP -0.115000 12.0110 0 42036 HI 7 PET HD1 HP 0.115000 1.0080 0 42037 HI 7 PET CE1 CAP -0.115000 12.0110 0 42038 HI 7 PET HE1 HP 0.115000 1.0080 0 42039 HI 7 PET CD2 CAP -0.115000 12.0110 0 42040 HI 7 PET HD2 HP 0.115000 1.0080 0 42041 HI 7 PET CE2 CAP -0.115000 12.0110 0 42042 HI 7 PET HE2 HP 0.115000 1.0080 0 42043 HI 7 PET CG CAP 0.100000 12.0110 0 42044 HI 7 PET C1 CL 0.630000 12.0110 0 42045 HI 7 PET O11 OBL -0.520000 15.9990 0 42046 HI 7 PET O12 OSL -0.340000 15.9990 0 42047 HI 7 PET C3 CTL2 -0.050000 12.0110 0 42048 HI 7 PET H31 HAL2 0.090000 1.0080 0 42049 HI 7 PET H32 HAL2 0.090000 1.0080 0 42050 HI 7 PET CZ CAP 0.100000 12.0110 0 42051 HI 7 PET C2 CL 0.630000 12.0110 0 42052 HI 7 PET O21 OBL -0.520000 15.9990 0 42053 HI 7 PET O22 OSL -0.340000 15.9990 0 42054 HI 7 PET C4 CTL2 -0.050000 12.0110 0 42055 HI 7 PET H41 HAL2 0.090000 1.0080 0 42056 HI 7 PET H42 HAL2 0.090000 1.0080 0 42057 HI 8 PET CD1 CAP -0.115000 12.0110 0 42058 HI 8 PET HD1 HP 0.115000 1.0080 0 42059 HI 8 PET CE1 CAP -0.115000 12.0110 0 42060 HI 8 PET HE1 HP 0.115000 1.0080 0 42061 HI 8 PET CD2 CAP -0.115000 12.0110 0 42062 HI 8 PET HD2 HP 0.115000 1.0080 0 42063 HI 8 PET CE2 CAP -0.115000 12.0110 0 42064 HI 8 PET HE2 HP 0.115000 1.0080 0 42065 HI 8 PET CG CAP 0.100000 12.0110 0 42066 HI 8 PET C1 CL 0.630000 12.0110 0 42067 HI 8 PET O11 OBL -0.520000 15.9990 0 42068 HI 8 PET O12 OSL -0.340000 15.9990 0 42069 HI 8 PET C3 CTL2 -0.050000 12.0110 0 42070 HI 8 PET H31 HAL2 0.090000 1.0080 0 42071 HI 8 PET H32 HAL2 0.090000 1.0080 0 42072 HI 8 PET CZ CAP 0.100000 12.0110 0 42073 HI 8 PET C2 CL 0.630000 12.0110 0 42074 HI 8 PET O21 OBL -0.520000 15.9990 0 42075 HI 8 PET O22 OSL -0.340000 15.9990 0 42076 HI 8 PET C4 CTL2 -0.050000 12.0110 0 42077 HI 8 PET H41 HAL2 0.090000 1.0080 0 42078 HI 8 PET H42 HAL2 0.090000 1.0080 0 42079 HI 9 PET C1 CD 0.750000 12.0110 0 42080 HI 9 PET O11 OB -0.550000 15.9990 0 42081 HI 9 PET O12 OH1 -0.610000 15.9990 0 42082 HI 9 PET CG CAP -0.030000 12.0110 0 42083 HI 9 PET H12 H 0.440000 1.0080 0 42084 HI 9 PET CD1 CAP -0.115000 12.0110 0 42085 HI 9 PET HD1 HP 0.115000 1.0080 0 42086 HI 9 PET CE1 CAP -0.115000 12.0110 0 42087 HI 9 PET HE1 HP 0.115000 1.0080 0 42088 HI 9 PET CD2 CAP -0.115000 12.0110 0 42089 HI 9 PET HD2 HP 0.115000 1.0080 0 42090 HI 9 PET CE2 CAP -0.115000 12.0110 0 42091 HI 9 PET HE2 HP 0.115000 1.0080 0 42092 HI 9 PET CZ CAP 0.100000 12.0110 0 42093 HI 9 PET C2 CL 0.630000 12.0110 0 42094 HI 9 PET O21 OBL -0.520000 15.9990 0 42095 HI 9 PET O22 OSL -0.340000 15.9990 0 42096 HI 9 PET C4 CTL2 -0.050000 12.0110 0 42097 HI 9 PET H41 HAL2 0.090000 1.0080 0 42098 HI 9 PET H42 HAL2 0.090000 1.0080 0 42099 HJ 1 PET C2 CD 0.750000 12.0110 0 42100 HJ 1 PET O21 OB -0.550000 15.9990 0 42101 HJ 1 PET O22 OH1 -0.610000 15.9990 0 42102 HJ 1 PET CZ CAP -0.030000 12.0110 0 42103 HJ 1 PET H22 H 0.440000 1.0080 0 42104 HJ 1 PET CD1 CAP -0.115000 12.0110 0 42105 HJ 1 PET HD1 HP 0.115000 1.0080 0 42106 HJ 1 PET CE1 CAP -0.115000 12.0110 0 42107 HJ 1 PET HE1 HP 0.115000 1.0080 0 42108 HJ 1 PET CD2 CAP -0.115000 12.0110 0 42109 HJ 1 PET HD2 HP 0.115000 1.0080 0 42110 HJ 1 PET CE2 CAP -0.115000 12.0110 0 42111 HJ 1 PET HE2 HP 0.115000 1.0080 0 42112 HJ 1 PET CG CAP 0.100000 12.0110 0 42113 HJ 1 PET C1 CL 0.630000 12.0110 0 42114 HJ 1 PET O11 OBL -0.520000 15.9990 0 42115 HJ 1 PET O12 OSL -0.340000 15.9990 0 42116 HJ 1 PET C3 CTL2 -0.050000 12.0110 0 42117 HJ 1 PET H31 HAL2 0.090000 1.0080 0 42118 HJ 1 PET H32 HAL2 0.090000 1.0080 0 42119 HJ 2 PET CD1 CAP -0.115000 12.0110 0 42120 HJ 2 PET HD1 HP 0.115000 1.0080 0 42121 HJ 2 PET CE1 CAP -0.115000 12.0110 0 42122 HJ 2 PET HE1 HP 0.115000 1.0080 0 42123 HJ 2 PET CD2 CAP -0.115000 12.0110 0 42124 HJ 2 PET HD2 HP 0.115000 1.0080 0 42125 HJ 2 PET CE2 CAP -0.115000 12.0110 0 42126 HJ 2 PET HE2 HP 0.115000 1.0080 0 42127 HJ 2 PET CG CAP 0.100000 12.0110 0 42128 HJ 2 PET C1 CL 0.630000 12.0110 0 42129 HJ 2 PET O11 OBL -0.520000 15.9990 0 42130 HJ 2 PET O12 OSL -0.340000 15.9990 0 42131 HJ 2 PET C3 CTL2 -0.050000 12.0110 0 42132 HJ 2 PET H31 HAL2 0.090000 1.0080 0 42133 HJ 2 PET H32 HAL2 0.090000 1.0080 0 42134 HJ 2 PET CZ CAP 0.100000 12.0110 0 42135 HJ 2 PET C2 CL 0.630000 12.0110 0 42136 HJ 2 PET O21 OBL -0.520000 15.9990 0 42137 HJ 2 PET O22 OSL -0.340000 15.9990 0 42138 HJ 2 PET C4 CTL2 -0.050000 12.0110 0 42139 HJ 2 PET H41 HAL2 0.090000 1.0080 0 42140 HJ 2 PET H42 HAL2 0.090000 1.0080 0 42141 HJ 3 PET CD1 CAP -0.115000 12.0110 0 42142 HJ 3 PET HD1 HP 0.115000 1.0080 0 42143 HJ 3 PET CE1 CAP -0.115000 12.0110 0 42144 HJ 3 PET HE1 HP 0.115000 1.0080 0 42145 HJ 3 PET CD2 CAP -0.115000 12.0110 0 42146 HJ 3 PET HD2 HP 0.115000 1.0080 0 42147 HJ 3 PET CE2 CAP -0.115000 12.0110 0 42148 HJ 3 PET HE2 HP 0.115000 1.0080 0 42149 HJ 3 PET CG CAP 0.100000 12.0110 0 42150 HJ 3 PET C1 CL 0.630000 12.0110 0 42151 HJ 3 PET O11 OBL -0.520000 15.9990 0 42152 HJ 3 PET O12 OSL -0.340000 15.9990 0 42153 HJ 3 PET C3 CTL2 -0.050000 12.0110 0 42154 HJ 3 PET H31 HAL2 0.090000 1.0080 0 42155 HJ 3 PET H32 HAL2 0.090000 1.0080 0 42156 HJ 3 PET CZ CAP 0.100000 12.0110 0 42157 HJ 3 PET C2 CL 0.630000 12.0110 0 42158 HJ 3 PET O21 OBL -0.520000 15.9990 0 42159 HJ 3 PET O22 OSL -0.340000 15.9990 0 42160 HJ 3 PET C4 CTL2 -0.050000 12.0110 0 42161 HJ 3 PET H41 HAL2 0.090000 1.0080 0 42162 HJ 3 PET H42 HAL2 0.090000 1.0080 0 42163 HJ 4 PET CD1 CAP -0.115000 12.0110 0 42164 HJ 4 PET HD1 HP 0.115000 1.0080 0 42165 HJ 4 PET CE1 CAP -0.115000 12.0110 0 42166 HJ 4 PET HE1 HP 0.115000 1.0080 0 42167 HJ 4 PET CD2 CAP -0.115000 12.0110 0 42168 HJ 4 PET HD2 HP 0.115000 1.0080 0 42169 HJ 4 PET CE2 CAP -0.115000 12.0110 0 42170 HJ 4 PET HE2 HP 0.115000 1.0080 0 42171 HJ 4 PET CG CAP 0.100000 12.0110 0 42172 HJ 4 PET C1 CL 0.630000 12.0110 0 42173 HJ 4 PET O11 OBL -0.520000 15.9990 0 42174 HJ 4 PET O12 OSL -0.340000 15.9990 0 42175 HJ 4 PET C3 CTL2 -0.050000 12.0110 0 42176 HJ 4 PET H31 HAL2 0.090000 1.0080 0 42177 HJ 4 PET H32 HAL2 0.090000 1.0080 0 42178 HJ 4 PET CZ CAP 0.100000 12.0110 0 42179 HJ 4 PET C2 CL 0.630000 12.0110 0 42180 HJ 4 PET O21 OBL -0.520000 15.9990 0 42181 HJ 4 PET O22 OSL -0.340000 15.9990 0 42182 HJ 4 PET C4 CTL2 -0.050000 12.0110 0 42183 HJ 4 PET H41 HAL2 0.090000 1.0080 0 42184 HJ 4 PET H42 HAL2 0.090000 1.0080 0 42185 HJ 5 PET CD1 CAP -0.115000 12.0110 0 42186 HJ 5 PET HD1 HP 0.115000 1.0080 0 42187 HJ 5 PET CE1 CAP -0.115000 12.0110 0 42188 HJ 5 PET HE1 HP 0.115000 1.0080 0 42189 HJ 5 PET CD2 CAP -0.115000 12.0110 0 42190 HJ 5 PET HD2 HP 0.115000 1.0080 0 42191 HJ 5 PET CE2 CAP -0.115000 12.0110 0 42192 HJ 5 PET HE2 HP 0.115000 1.0080 0 42193 HJ 5 PET CG CAP 0.100000 12.0110 0 42194 HJ 5 PET C1 CL 0.630000 12.0110 0 42195 HJ 5 PET O11 OBL -0.520000 15.9990 0 42196 HJ 5 PET O12 OSL -0.340000 15.9990 0 42197 HJ 5 PET C3 CTL2 -0.050000 12.0110 0 42198 HJ 5 PET H31 HAL2 0.090000 1.0080 0 42199 HJ 5 PET H32 HAL2 0.090000 1.0080 0 42200 HJ 5 PET CZ CAP 0.100000 12.0110 0 42201 HJ 5 PET C2 CL 0.630000 12.0110 0 42202 HJ 5 PET O21 OBL -0.520000 15.9990 0 42203 HJ 5 PET O22 OSL -0.340000 15.9990 0 42204 HJ 5 PET C4 CTL2 -0.050000 12.0110 0 42205 HJ 5 PET H41 HAL2 0.090000 1.0080 0 42206 HJ 5 PET H42 HAL2 0.090000 1.0080 0 42207 HJ 6 PET CD1 CAP -0.115000 12.0110 0 42208 HJ 6 PET HD1 HP 0.115000 1.0080 0 42209 HJ 6 PET CE1 CAP -0.115000 12.0110 0 42210 HJ 6 PET HE1 HP 0.115000 1.0080 0 42211 HJ 6 PET CD2 CAP -0.115000 12.0110 0 42212 HJ 6 PET HD2 HP 0.115000 1.0080 0 42213 HJ 6 PET CE2 CAP -0.115000 12.0110 0 42214 HJ 6 PET HE2 HP 0.115000 1.0080 0 42215 HJ 6 PET CG CAP 0.100000 12.0110 0 42216 HJ 6 PET C1 CL 0.630000 12.0110 0 42217 HJ 6 PET O11 OBL -0.520000 15.9990 0 42218 HJ 6 PET O12 OSL -0.340000 15.9990 0 42219 HJ 6 PET C3 CTL2 -0.050000 12.0110 0 42220 HJ 6 PET H31 HAL2 0.090000 1.0080 0 42221 HJ 6 PET H32 HAL2 0.090000 1.0080 0 42222 HJ 6 PET CZ CAP 0.100000 12.0110 0 42223 HJ 6 PET C2 CL 0.630000 12.0110 0 42224 HJ 6 PET O21 OBL -0.520000 15.9990 0 42225 HJ 6 PET O22 OSL -0.340000 15.9990 0 42226 HJ 6 PET C4 CTL2 -0.050000 12.0110 0 42227 HJ 6 PET H41 HAL2 0.090000 1.0080 0 42228 HJ 6 PET H42 HAL2 0.090000 1.0080 0 42229 HJ 7 PET CD1 CAP -0.115000 12.0110 0 42230 HJ 7 PET HD1 HP 0.115000 1.0080 0 42231 HJ 7 PET CE1 CAP -0.115000 12.0110 0 42232 HJ 7 PET HE1 HP 0.115000 1.0080 0 42233 HJ 7 PET CD2 CAP -0.115000 12.0110 0 42234 HJ 7 PET HD2 HP 0.115000 1.0080 0 42235 HJ 7 PET CE2 CAP -0.115000 12.0110 0 42236 HJ 7 PET HE2 HP 0.115000 1.0080 0 42237 HJ 7 PET CG CAP 0.100000 12.0110 0 42238 HJ 7 PET C1 CL 0.630000 12.0110 0 42239 HJ 7 PET O11 OBL -0.520000 15.9990 0 42240 HJ 7 PET O12 OSL -0.340000 15.9990 0 42241 HJ 7 PET C3 CTL2 -0.050000 12.0110 0 42242 HJ 7 PET H31 HAL2 0.090000 1.0080 0 42243 HJ 7 PET H32 HAL2 0.090000 1.0080 0 42244 HJ 7 PET CZ CAP 0.100000 12.0110 0 42245 HJ 7 PET C2 CL 0.630000 12.0110 0 42246 HJ 7 PET O21 OBL -0.520000 15.9990 0 42247 HJ 7 PET O22 OSL -0.340000 15.9990 0 42248 HJ 7 PET C4 CTL2 -0.050000 12.0110 0 42249 HJ 7 PET H41 HAL2 0.090000 1.0080 0 42250 HJ 7 PET H42 HAL2 0.090000 1.0080 0 42251 HJ 8 PET CD1 CAP -0.115000 12.0110 0 42252 HJ 8 PET HD1 HP 0.115000 1.0080 0 42253 HJ 8 PET CE1 CAP -0.115000 12.0110 0 42254 HJ 8 PET HE1 HP 0.115000 1.0080 0 42255 HJ 8 PET CD2 CAP -0.115000 12.0110 0 42256 HJ 8 PET HD2 HP 0.115000 1.0080 0 42257 HJ 8 PET CE2 CAP -0.115000 12.0110 0 42258 HJ 8 PET HE2 HP 0.115000 1.0080 0 42259 HJ 8 PET CG CAP 0.100000 12.0110 0 42260 HJ 8 PET C1 CL 0.630000 12.0110 0 42261 HJ 8 PET O11 OBL -0.520000 15.9990 0 42262 HJ 8 PET O12 OSL -0.340000 15.9990 0 42263 HJ 8 PET C3 CTL2 -0.050000 12.0110 0 42264 HJ 8 PET H31 HAL2 0.090000 1.0080 0 42265 HJ 8 PET H32 HAL2 0.090000 1.0080 0 42266 HJ 8 PET CZ CAP 0.100000 12.0110 0 42267 HJ 8 PET C2 CL 0.630000 12.0110 0 42268 HJ 8 PET O21 OBL -0.520000 15.9990 0 42269 HJ 8 PET O22 OSL -0.340000 15.9990 0 42270 HJ 8 PET C4 CTL2 -0.050000 12.0110 0 42271 HJ 8 PET H41 HAL2 0.090000 1.0080 0 42272 HJ 8 PET H42 HAL2 0.090000 1.0080 0 42273 HJ 9 PET C1 CD 0.750000 12.0110 0 42274 HJ 9 PET O11 OB -0.550000 15.9990 0 42275 HJ 9 PET O12 OH1 -0.610000 15.9990 0 42276 HJ 9 PET CG CAP -0.030000 12.0110 0 42277 HJ 9 PET H12 H 0.440000 1.0080 0 42278 HJ 9 PET CD1 CAP -0.115000 12.0110 0 42279 HJ 9 PET HD1 HP 0.115000 1.0080 0 42280 HJ 9 PET CE1 CAP -0.115000 12.0110 0 42281 HJ 9 PET HE1 HP 0.115000 1.0080 0 42282 HJ 9 PET CD2 CAP -0.115000 12.0110 0 42283 HJ 9 PET HD2 HP 0.115000 1.0080 0 42284 HJ 9 PET CE2 CAP -0.115000 12.0110 0 42285 HJ 9 PET HE2 HP 0.115000 1.0080 0 42286 HJ 9 PET CZ CAP 0.100000 12.0110 0 42287 HJ 9 PET C2 CL 0.630000 12.0110 0 42288 HJ 9 PET O21 OBL -0.520000 15.9990 0 42289 HJ 9 PET O22 OSL -0.340000 15.9990 0 42290 HJ 9 PET C4 CTL2 -0.050000 12.0110 0 42291 HJ 9 PET H41 HAL2 0.090000 1.0080 0 42292 HJ 9 PET H42 HAL2 0.090000 1.0080 0 42293 HK 1 PET C2 CD 0.750000 12.0110 0 42294 HK 1 PET O21 OB -0.550000 15.9990 0 42295 HK 1 PET O22 OH1 -0.610000 15.9990 0 42296 HK 1 PET CZ CAP -0.030000 12.0110 0 42297 HK 1 PET H22 H 0.440000 1.0080 0 42298 HK 1 PET CD1 CAP -0.115000 12.0110 0 42299 HK 1 PET HD1 HP 0.115000 1.0080 0 42300 HK 1 PET CE1 CAP -0.115000 12.0110 0 42301 HK 1 PET HE1 HP 0.115000 1.0080 0 42302 HK 1 PET CD2 CAP -0.115000 12.0110 0 42303 HK 1 PET HD2 HP 0.115000 1.0080 0 42304 HK 1 PET CE2 CAP -0.115000 12.0110 0 42305 HK 1 PET HE2 HP 0.115000 1.0080 0 42306 HK 1 PET CG CAP 0.100000 12.0110 0 42307 HK 1 PET C1 CL 0.630000 12.0110 0 42308 HK 1 PET O11 OBL -0.520000 15.9990 0 42309 HK 1 PET O12 OSL -0.340000 15.9990 0 42310 HK 1 PET C3 CTL2 -0.050000 12.0110 0 42311 HK 1 PET H31 HAL2 0.090000 1.0080 0 42312 HK 1 PET H32 HAL2 0.090000 1.0080 0 42313 HK 2 PET CD1 CAP -0.115000 12.0110 0 42314 HK 2 PET HD1 HP 0.115000 1.0080 0 42315 HK 2 PET CE1 CAP -0.115000 12.0110 0 42316 HK 2 PET HE1 HP 0.115000 1.0080 0 42317 HK 2 PET CD2 CAP -0.115000 12.0110 0 42318 HK 2 PET HD2 HP 0.115000 1.0080 0 42319 HK 2 PET CE2 CAP -0.115000 12.0110 0 42320 HK 2 PET HE2 HP 0.115000 1.0080 0 42321 HK 2 PET CG CAP 0.100000 12.0110 0 42322 HK 2 PET C1 CL 0.630000 12.0110 0 42323 HK 2 PET O11 OBL -0.520000 15.9990 0 42324 HK 2 PET O12 OSL -0.340000 15.9990 0 42325 HK 2 PET C3 CTL2 -0.050000 12.0110 0 42326 HK 2 PET H31 HAL2 0.090000 1.0080 0 42327 HK 2 PET H32 HAL2 0.090000 1.0080 0 42328 HK 2 PET CZ CAP 0.100000 12.0110 0 42329 HK 2 PET C2 CL 0.630000 12.0110 0 42330 HK 2 PET O21 OBL -0.520000 15.9990 0 42331 HK 2 PET O22 OSL -0.340000 15.9990 0 42332 HK 2 PET C4 CTL2 -0.050000 12.0110 0 42333 HK 2 PET H41 HAL2 0.090000 1.0080 0 42334 HK 2 PET H42 HAL2 0.090000 1.0080 0 42335 HK 3 PET CD1 CAP -0.115000 12.0110 0 42336 HK 3 PET HD1 HP 0.115000 1.0080 0 42337 HK 3 PET CE1 CAP -0.115000 12.0110 0 42338 HK 3 PET HE1 HP 0.115000 1.0080 0 42339 HK 3 PET CD2 CAP -0.115000 12.0110 0 42340 HK 3 PET HD2 HP 0.115000 1.0080 0 42341 HK 3 PET CE2 CAP -0.115000 12.0110 0 42342 HK 3 PET HE2 HP 0.115000 1.0080 0 42343 HK 3 PET CG CAP 0.100000 12.0110 0 42344 HK 3 PET C1 CL 0.630000 12.0110 0 42345 HK 3 PET O11 OBL -0.520000 15.9990 0 42346 HK 3 PET O12 OSL -0.340000 15.9990 0 42347 HK 3 PET C3 CTL2 -0.050000 12.0110 0 42348 HK 3 PET H31 HAL2 0.090000 1.0080 0 42349 HK 3 PET H32 HAL2 0.090000 1.0080 0 42350 HK 3 PET CZ CAP 0.100000 12.0110 0 42351 HK 3 PET C2 CL 0.630000 12.0110 0 42352 HK 3 PET O21 OBL -0.520000 15.9990 0 42353 HK 3 PET O22 OSL -0.340000 15.9990 0 42354 HK 3 PET C4 CTL2 -0.050000 12.0110 0 42355 HK 3 PET H41 HAL2 0.090000 1.0080 0 42356 HK 3 PET H42 HAL2 0.090000 1.0080 0 42357 HK 4 PET CD1 CAP -0.115000 12.0110 0 42358 HK 4 PET HD1 HP 0.115000 1.0080 0 42359 HK 4 PET CE1 CAP -0.115000 12.0110 0 42360 HK 4 PET HE1 HP 0.115000 1.0080 0 42361 HK 4 PET CD2 CAP -0.115000 12.0110 0 42362 HK 4 PET HD2 HP 0.115000 1.0080 0 42363 HK 4 PET CE2 CAP -0.115000 12.0110 0 42364 HK 4 PET HE2 HP 0.115000 1.0080 0 42365 HK 4 PET CG CAP 0.100000 12.0110 0 42366 HK 4 PET C1 CL 0.630000 12.0110 0 42367 HK 4 PET O11 OBL -0.520000 15.9990 0 42368 HK 4 PET O12 OSL -0.340000 15.9990 0 42369 HK 4 PET C3 CTL2 -0.050000 12.0110 0 42370 HK 4 PET H31 HAL2 0.090000 1.0080 0 42371 HK 4 PET H32 HAL2 0.090000 1.0080 0 42372 HK 4 PET CZ CAP 0.100000 12.0110 0 42373 HK 4 PET C2 CL 0.630000 12.0110 0 42374 HK 4 PET O21 OBL -0.520000 15.9990 0 42375 HK 4 PET O22 OSL -0.340000 15.9990 0 42376 HK 4 PET C4 CTL2 -0.050000 12.0110 0 42377 HK 4 PET H41 HAL2 0.090000 1.0080 0 42378 HK 4 PET H42 HAL2 0.090000 1.0080 0 42379 HK 5 PET CD1 CAP -0.115000 12.0110 0 42380 HK 5 PET HD1 HP 0.115000 1.0080 0 42381 HK 5 PET CE1 CAP -0.115000 12.0110 0 42382 HK 5 PET HE1 HP 0.115000 1.0080 0 42383 HK 5 PET CD2 CAP -0.115000 12.0110 0 42384 HK 5 PET HD2 HP 0.115000 1.0080 0 42385 HK 5 PET CE2 CAP -0.115000 12.0110 0 42386 HK 5 PET HE2 HP 0.115000 1.0080 0 42387 HK 5 PET CG CAP 0.100000 12.0110 0 42388 HK 5 PET C1 CL 0.630000 12.0110 0 42389 HK 5 PET O11 OBL -0.520000 15.9990 0 42390 HK 5 PET O12 OSL -0.340000 15.9990 0 42391 HK 5 PET C3 CTL2 -0.050000 12.0110 0 42392 HK 5 PET H31 HAL2 0.090000 1.0080 0 42393 HK 5 PET H32 HAL2 0.090000 1.0080 0 42394 HK 5 PET CZ CAP 0.100000 12.0110 0 42395 HK 5 PET C2 CL 0.630000 12.0110 0 42396 HK 5 PET O21 OBL -0.520000 15.9990 0 42397 HK 5 PET O22 OSL -0.340000 15.9990 0 42398 HK 5 PET C4 CTL2 -0.050000 12.0110 0 42399 HK 5 PET H41 HAL2 0.090000 1.0080 0 42400 HK 5 PET H42 HAL2 0.090000 1.0080 0 42401 HK 6 PET CD1 CAP -0.115000 12.0110 0 42402 HK 6 PET HD1 HP 0.115000 1.0080 0 42403 HK 6 PET CE1 CAP -0.115000 12.0110 0 42404 HK 6 PET HE1 HP 0.115000 1.0080 0 42405 HK 6 PET CD2 CAP -0.115000 12.0110 0 42406 HK 6 PET HD2 HP 0.115000 1.0080 0 42407 HK 6 PET CE2 CAP -0.115000 12.0110 0 42408 HK 6 PET HE2 HP 0.115000 1.0080 0 42409 HK 6 PET CG CAP 0.100000 12.0110 0 42410 HK 6 PET C1 CL 0.630000 12.0110 0 42411 HK 6 PET O11 OBL -0.520000 15.9990 0 42412 HK 6 PET O12 OSL -0.340000 15.9990 0 42413 HK 6 PET C3 CTL2 -0.050000 12.0110 0 42414 HK 6 PET H31 HAL2 0.090000 1.0080 0 42415 HK 6 PET H32 HAL2 0.090000 1.0080 0 42416 HK 6 PET CZ CAP 0.100000 12.0110 0 42417 HK 6 PET C2 CL 0.630000 12.0110 0 42418 HK 6 PET O21 OBL -0.520000 15.9990 0 42419 HK 6 PET O22 OSL -0.340000 15.9990 0 42420 HK 6 PET C4 CTL2 -0.050000 12.0110 0 42421 HK 6 PET H41 HAL2 0.090000 1.0080 0 42422 HK 6 PET H42 HAL2 0.090000 1.0080 0 42423 HK 7 PET CD1 CAP -0.115000 12.0110 0 42424 HK 7 PET HD1 HP 0.115000 1.0080 0 42425 HK 7 PET CE1 CAP -0.115000 12.0110 0 42426 HK 7 PET HE1 HP 0.115000 1.0080 0 42427 HK 7 PET CD2 CAP -0.115000 12.0110 0 42428 HK 7 PET HD2 HP 0.115000 1.0080 0 42429 HK 7 PET CE2 CAP -0.115000 12.0110 0 42430 HK 7 PET HE2 HP 0.115000 1.0080 0 42431 HK 7 PET CG CAP 0.100000 12.0110 0 42432 HK 7 PET C1 CL 0.630000 12.0110 0 42433 HK 7 PET O11 OBL -0.520000 15.9990 0 42434 HK 7 PET O12 OSL -0.340000 15.9990 0 42435 HK 7 PET C3 CTL2 -0.050000 12.0110 0 42436 HK 7 PET H31 HAL2 0.090000 1.0080 0 42437 HK 7 PET H32 HAL2 0.090000 1.0080 0 42438 HK 7 PET CZ CAP 0.100000 12.0110 0 42439 HK 7 PET C2 CL 0.630000 12.0110 0 42440 HK 7 PET O21 OBL -0.520000 15.9990 0 42441 HK 7 PET O22 OSL -0.340000 15.9990 0 42442 HK 7 PET C4 CTL2 -0.050000 12.0110 0 42443 HK 7 PET H41 HAL2 0.090000 1.0080 0 42444 HK 7 PET H42 HAL2 0.090000 1.0080 0 42445 HK 8 PET CD1 CAP -0.115000 12.0110 0 42446 HK 8 PET HD1 HP 0.115000 1.0080 0 42447 HK 8 PET CE1 CAP -0.115000 12.0110 0 42448 HK 8 PET HE1 HP 0.115000 1.0080 0 42449 HK 8 PET CD2 CAP -0.115000 12.0110 0 42450 HK 8 PET HD2 HP 0.115000 1.0080 0 42451 HK 8 PET CE2 CAP -0.115000 12.0110 0 42452 HK 8 PET HE2 HP 0.115000 1.0080 0 42453 HK 8 PET CG CAP 0.100000 12.0110 0 42454 HK 8 PET C1 CL 0.630000 12.0110 0 42455 HK 8 PET O11 OBL -0.520000 15.9990 0 42456 HK 8 PET O12 OSL -0.340000 15.9990 0 42457 HK 8 PET C3 CTL2 -0.050000 12.0110 0 42458 HK 8 PET H31 HAL2 0.090000 1.0080 0 42459 HK 8 PET H32 HAL2 0.090000 1.0080 0 42460 HK 8 PET CZ CAP 0.100000 12.0110 0 42461 HK 8 PET C2 CL 0.630000 12.0110 0 42462 HK 8 PET O21 OBL -0.520000 15.9990 0 42463 HK 8 PET O22 OSL -0.340000 15.9990 0 42464 HK 8 PET C4 CTL2 -0.050000 12.0110 0 42465 HK 8 PET H41 HAL2 0.090000 1.0080 0 42466 HK 8 PET H42 HAL2 0.090000 1.0080 0 42467 HK 9 PET C1 CD 0.750000 12.0110 0 42468 HK 9 PET O11 OB -0.550000 15.9990 0 42469 HK 9 PET O12 OH1 -0.610000 15.9990 0 42470 HK 9 PET CG CAP -0.030000 12.0110 0 42471 HK 9 PET H12 H 0.440000 1.0080 0 42472 HK 9 PET CD1 CAP -0.115000 12.0110 0 42473 HK 9 PET HD1 HP 0.115000 1.0080 0 42474 HK 9 PET CE1 CAP -0.115000 12.0110 0 42475 HK 9 PET HE1 HP 0.115000 1.0080 0 42476 HK 9 PET CD2 CAP -0.115000 12.0110 0 42477 HK 9 PET HD2 HP 0.115000 1.0080 0 42478 HK 9 PET CE2 CAP -0.115000 12.0110 0 42479 HK 9 PET HE2 HP 0.115000 1.0080 0 42480 HK 9 PET CZ CAP 0.100000 12.0110 0 42481 HK 9 PET C2 CL 0.630000 12.0110 0 42482 HK 9 PET O21 OBL -0.520000 15.9990 0 42483 HK 9 PET O22 OSL -0.340000 15.9990 0 42484 HK 9 PET C4 CTL2 -0.050000 12.0110 0 42485 HK 9 PET H41 HAL2 0.090000 1.0080 0 42486 HK 9 PET H42 HAL2 0.090000 1.0080 0 42487 HL 1 PET C2 CD 0.750000 12.0110 0 42488 HL 1 PET O21 OB -0.550000 15.9990 0 42489 HL 1 PET O22 OH1 -0.610000 15.9990 0 42490 HL 1 PET CZ CAP -0.030000 12.0110 0 42491 HL 1 PET H22 H 0.440000 1.0080 0 42492 HL 1 PET CD1 CAP -0.115000 12.0110 0 42493 HL 1 PET HD1 HP 0.115000 1.0080 0 42494 HL 1 PET CE1 CAP -0.115000 12.0110 0 42495 HL 1 PET HE1 HP 0.115000 1.0080 0 42496 HL 1 PET CD2 CAP -0.115000 12.0110 0 42497 HL 1 PET HD2 HP 0.115000 1.0080 0 42498 HL 1 PET CE2 CAP -0.115000 12.0110 0 42499 HL 1 PET HE2 HP 0.115000 1.0080 0 42500 HL 1 PET CG CAP 0.100000 12.0110 0 42501 HL 1 PET C1 CL 0.630000 12.0110 0 42502 HL 1 PET O11 OBL -0.520000 15.9990 0 42503 HL 1 PET O12 OSL -0.340000 15.9990 0 42504 HL 1 PET C3 CTL2 -0.050000 12.0110 0 42505 HL 1 PET H31 HAL2 0.090000 1.0080 0 42506 HL 1 PET H32 HAL2 0.090000 1.0080 0 42507 HL 2 PET CD1 CAP -0.115000 12.0110 0 42508 HL 2 PET HD1 HP 0.115000 1.0080 0 42509 HL 2 PET CE1 CAP -0.115000 12.0110 0 42510 HL 2 PET HE1 HP 0.115000 1.0080 0 42511 HL 2 PET CD2 CAP -0.115000 12.0110 0 42512 HL 2 PET HD2 HP 0.115000 1.0080 0 42513 HL 2 PET CE2 CAP -0.115000 12.0110 0 42514 HL 2 PET HE2 HP 0.115000 1.0080 0 42515 HL 2 PET CG CAP 0.100000 12.0110 0 42516 HL 2 PET C1 CL 0.630000 12.0110 0 42517 HL 2 PET O11 OBL -0.520000 15.9990 0 42518 HL 2 PET O12 OSL -0.340000 15.9990 0 42519 HL 2 PET C3 CTL2 -0.050000 12.0110 0 42520 HL 2 PET H31 HAL2 0.090000 1.0080 0 42521 HL 2 PET H32 HAL2 0.090000 1.0080 0 42522 HL 2 PET CZ CAP 0.100000 12.0110 0 42523 HL 2 PET C2 CL 0.630000 12.0110 0 42524 HL 2 PET O21 OBL -0.520000 15.9990 0 42525 HL 2 PET O22 OSL -0.340000 15.9990 0 42526 HL 2 PET C4 CTL2 -0.050000 12.0110 0 42527 HL 2 PET H41 HAL2 0.090000 1.0080 0 42528 HL 2 PET H42 HAL2 0.090000 1.0080 0 42529 HL 3 PET CD1 CAP -0.115000 12.0110 0 42530 HL 3 PET HD1 HP 0.115000 1.0080 0 42531 HL 3 PET CE1 CAP -0.115000 12.0110 0 42532 HL 3 PET HE1 HP 0.115000 1.0080 0 42533 HL 3 PET CD2 CAP -0.115000 12.0110 0 42534 HL 3 PET HD2 HP 0.115000 1.0080 0 42535 HL 3 PET CE2 CAP -0.115000 12.0110 0 42536 HL 3 PET HE2 HP 0.115000 1.0080 0 42537 HL 3 PET CG CAP 0.100000 12.0110 0 42538 HL 3 PET C1 CL 0.630000 12.0110 0 42539 HL 3 PET O11 OBL -0.520000 15.9990 0 42540 HL 3 PET O12 OSL -0.340000 15.9990 0 42541 HL 3 PET C3 CTL2 -0.050000 12.0110 0 42542 HL 3 PET H31 HAL2 0.090000 1.0080 0 42543 HL 3 PET H32 HAL2 0.090000 1.0080 0 42544 HL 3 PET CZ CAP 0.100000 12.0110 0 42545 HL 3 PET C2 CL 0.630000 12.0110 0 42546 HL 3 PET O21 OBL -0.520000 15.9990 0 42547 HL 3 PET O22 OSL -0.340000 15.9990 0 42548 HL 3 PET C4 CTL2 -0.050000 12.0110 0 42549 HL 3 PET H41 HAL2 0.090000 1.0080 0 42550 HL 3 PET H42 HAL2 0.090000 1.0080 0 42551 HL 4 PET CD1 CAP -0.115000 12.0110 0 42552 HL 4 PET HD1 HP 0.115000 1.0080 0 42553 HL 4 PET CE1 CAP -0.115000 12.0110 0 42554 HL 4 PET HE1 HP 0.115000 1.0080 0 42555 HL 4 PET CD2 CAP -0.115000 12.0110 0 42556 HL 4 PET HD2 HP 0.115000 1.0080 0 42557 HL 4 PET CE2 CAP -0.115000 12.0110 0 42558 HL 4 PET HE2 HP 0.115000 1.0080 0 42559 HL 4 PET CG CAP 0.100000 12.0110 0 42560 HL 4 PET C1 CL 0.630000 12.0110 0 42561 HL 4 PET O11 OBL -0.520000 15.9990 0 42562 HL 4 PET O12 OSL -0.340000 15.9990 0 42563 HL 4 PET C3 CTL2 -0.050000 12.0110 0 42564 HL 4 PET H31 HAL2 0.090000 1.0080 0 42565 HL 4 PET H32 HAL2 0.090000 1.0080 0 42566 HL 4 PET CZ CAP 0.100000 12.0110 0 42567 HL 4 PET C2 CL 0.630000 12.0110 0 42568 HL 4 PET O21 OBL -0.520000 15.9990 0 42569 HL 4 PET O22 OSL -0.340000 15.9990 0 42570 HL 4 PET C4 CTL2 -0.050000 12.0110 0 42571 HL 4 PET H41 HAL2 0.090000 1.0080 0 42572 HL 4 PET H42 HAL2 0.090000 1.0080 0 42573 HL 5 PET CD1 CAP -0.115000 12.0110 0 42574 HL 5 PET HD1 HP 0.115000 1.0080 0 42575 HL 5 PET CE1 CAP -0.115000 12.0110 0 42576 HL 5 PET HE1 HP 0.115000 1.0080 0 42577 HL 5 PET CD2 CAP -0.115000 12.0110 0 42578 HL 5 PET HD2 HP 0.115000 1.0080 0 42579 HL 5 PET CE2 CAP -0.115000 12.0110 0 42580 HL 5 PET HE2 HP 0.115000 1.0080 0 42581 HL 5 PET CG CAP 0.100000 12.0110 0 42582 HL 5 PET C1 CL 0.630000 12.0110 0 42583 HL 5 PET O11 OBL -0.520000 15.9990 0 42584 HL 5 PET O12 OSL -0.340000 15.9990 0 42585 HL 5 PET C3 CTL2 -0.050000 12.0110 0 42586 HL 5 PET H31 HAL2 0.090000 1.0080 0 42587 HL 5 PET H32 HAL2 0.090000 1.0080 0 42588 HL 5 PET CZ CAP 0.100000 12.0110 0 42589 HL 5 PET C2 CL 0.630000 12.0110 0 42590 HL 5 PET O21 OBL -0.520000 15.9990 0 42591 HL 5 PET O22 OSL -0.340000 15.9990 0 42592 HL 5 PET C4 CTL2 -0.050000 12.0110 0 42593 HL 5 PET H41 HAL2 0.090000 1.0080 0 42594 HL 5 PET H42 HAL2 0.090000 1.0080 0 42595 HL 6 PET CD1 CAP -0.115000 12.0110 0 42596 HL 6 PET HD1 HP 0.115000 1.0080 0 42597 HL 6 PET CE1 CAP -0.115000 12.0110 0 42598 HL 6 PET HE1 HP 0.115000 1.0080 0 42599 HL 6 PET CD2 CAP -0.115000 12.0110 0 42600 HL 6 PET HD2 HP 0.115000 1.0080 0 42601 HL 6 PET CE2 CAP -0.115000 12.0110 0 42602 HL 6 PET HE2 HP 0.115000 1.0080 0 42603 HL 6 PET CG CAP 0.100000 12.0110 0 42604 HL 6 PET C1 CL 0.630000 12.0110 0 42605 HL 6 PET O11 OBL -0.520000 15.9990 0 42606 HL 6 PET O12 OSL -0.340000 15.9990 0 42607 HL 6 PET C3 CTL2 -0.050000 12.0110 0 42608 HL 6 PET H31 HAL2 0.090000 1.0080 0 42609 HL 6 PET H32 HAL2 0.090000 1.0080 0 42610 HL 6 PET CZ CAP 0.100000 12.0110 0 42611 HL 6 PET C2 CL 0.630000 12.0110 0 42612 HL 6 PET O21 OBL -0.520000 15.9990 0 42613 HL 6 PET O22 OSL -0.340000 15.9990 0 42614 HL 6 PET C4 CTL2 -0.050000 12.0110 0 42615 HL 6 PET H41 HAL2 0.090000 1.0080 0 42616 HL 6 PET H42 HAL2 0.090000 1.0080 0 42617 HL 7 PET CD1 CAP -0.115000 12.0110 0 42618 HL 7 PET HD1 HP 0.115000 1.0080 0 42619 HL 7 PET CE1 CAP -0.115000 12.0110 0 42620 HL 7 PET HE1 HP 0.115000 1.0080 0 42621 HL 7 PET CD2 CAP -0.115000 12.0110 0 42622 HL 7 PET HD2 HP 0.115000 1.0080 0 42623 HL 7 PET CE2 CAP -0.115000 12.0110 0 42624 HL 7 PET HE2 HP 0.115000 1.0080 0 42625 HL 7 PET CG CAP 0.100000 12.0110 0 42626 HL 7 PET C1 CL 0.630000 12.0110 0 42627 HL 7 PET O11 OBL -0.520000 15.9990 0 42628 HL 7 PET O12 OSL -0.340000 15.9990 0 42629 HL 7 PET C3 CTL2 -0.050000 12.0110 0 42630 HL 7 PET H31 HAL2 0.090000 1.0080 0 42631 HL 7 PET H32 HAL2 0.090000 1.0080 0 42632 HL 7 PET CZ CAP 0.100000 12.0110 0 42633 HL 7 PET C2 CL 0.630000 12.0110 0 42634 HL 7 PET O21 OBL -0.520000 15.9990 0 42635 HL 7 PET O22 OSL -0.340000 15.9990 0 42636 HL 7 PET C4 CTL2 -0.050000 12.0110 0 42637 HL 7 PET H41 HAL2 0.090000 1.0080 0 42638 HL 7 PET H42 HAL2 0.090000 1.0080 0 42639 HL 8 PET CD1 CAP -0.115000 12.0110 0 42640 HL 8 PET HD1 HP 0.115000 1.0080 0 42641 HL 8 PET CE1 CAP -0.115000 12.0110 0 42642 HL 8 PET HE1 HP 0.115000 1.0080 0 42643 HL 8 PET CD2 CAP -0.115000 12.0110 0 42644 HL 8 PET HD2 HP 0.115000 1.0080 0 42645 HL 8 PET CE2 CAP -0.115000 12.0110 0 42646 HL 8 PET HE2 HP 0.115000 1.0080 0 42647 HL 8 PET CG CAP 0.100000 12.0110 0 42648 HL 8 PET C1 CL 0.630000 12.0110 0 42649 HL 8 PET O11 OBL -0.520000 15.9990 0 42650 HL 8 PET O12 OSL -0.340000 15.9990 0 42651 HL 8 PET C3 CTL2 -0.050000 12.0110 0 42652 HL 8 PET H31 HAL2 0.090000 1.0080 0 42653 HL 8 PET H32 HAL2 0.090000 1.0080 0 42654 HL 8 PET CZ CAP 0.100000 12.0110 0 42655 HL 8 PET C2 CL 0.630000 12.0110 0 42656 HL 8 PET O21 OBL -0.520000 15.9990 0 42657 HL 8 PET O22 OSL -0.340000 15.9990 0 42658 HL 8 PET C4 CTL2 -0.050000 12.0110 0 42659 HL 8 PET H41 HAL2 0.090000 1.0080 0 42660 HL 8 PET H42 HAL2 0.090000 1.0080 0 42661 HL 9 PET C1 CD 0.750000 12.0110 0 42662 HL 9 PET O11 OB -0.550000 15.9990 0 42663 HL 9 PET O12 OH1 -0.610000 15.9990 0 42664 HL 9 PET CG CAP -0.030000 12.0110 0 42665 HL 9 PET H12 H 0.440000 1.0080 0 42666 HL 9 PET CD1 CAP -0.115000 12.0110 0 42667 HL 9 PET HD1 HP 0.115000 1.0080 0 42668 HL 9 PET CE1 CAP -0.115000 12.0110 0 42669 HL 9 PET HE1 HP 0.115000 1.0080 0 42670 HL 9 PET CD2 CAP -0.115000 12.0110 0 42671 HL 9 PET HD2 HP 0.115000 1.0080 0 42672 HL 9 PET CE2 CAP -0.115000 12.0110 0 42673 HL 9 PET HE2 HP 0.115000 1.0080 0 42674 HL 9 PET CZ CAP 0.100000 12.0110 0 42675 HL 9 PET C2 CL 0.630000 12.0110 0 42676 HL 9 PET O21 OBL -0.520000 15.9990 0 42677 HL 9 PET O22 OSL -0.340000 15.9990 0 42678 HL 9 PET C4 CTL2 -0.050000 12.0110 0 42679 HL 9 PET H41 HAL2 0.090000 1.0080 0 42680 HL 9 PET H42 HAL2 0.090000 1.0080 0 42681 HM 1 PET C2 CD 0.750000 12.0110 0 42682 HM 1 PET O21 OB -0.550000 15.9990 0 42683 HM 1 PET O22 OH1 -0.610000 15.9990 0 42684 HM 1 PET CZ CAP -0.030000 12.0110 0 42685 HM 1 PET H22 H 0.440000 1.0080 0 42686 HM 1 PET CD1 CAP -0.115000 12.0110 0 42687 HM 1 PET HD1 HP 0.115000 1.0080 0 42688 HM 1 PET CE1 CAP -0.115000 12.0110 0 42689 HM 1 PET HE1 HP 0.115000 1.0080 0 42690 HM 1 PET CD2 CAP -0.115000 12.0110 0 42691 HM 1 PET HD2 HP 0.115000 1.0080 0 42692 HM 1 PET CE2 CAP -0.115000 12.0110 0 42693 HM 1 PET HE2 HP 0.115000 1.0080 0 42694 HM 1 PET CG CAP 0.100000 12.0110 0 42695 HM 1 PET C1 CL 0.630000 12.0110 0 42696 HM 1 PET O11 OBL -0.520000 15.9990 0 42697 HM 1 PET O12 OSL -0.340000 15.9990 0 42698 HM 1 PET C3 CTL2 -0.050000 12.0110 0 42699 HM 1 PET H31 HAL2 0.090000 1.0080 0 42700 HM 1 PET H32 HAL2 0.090000 1.0080 0 42701 HM 2 PET CD1 CAP -0.115000 12.0110 0 42702 HM 2 PET HD1 HP 0.115000 1.0080 0 42703 HM 2 PET CE1 CAP -0.115000 12.0110 0 42704 HM 2 PET HE1 HP 0.115000 1.0080 0 42705 HM 2 PET CD2 CAP -0.115000 12.0110 0 42706 HM 2 PET HD2 HP 0.115000 1.0080 0 42707 HM 2 PET CE2 CAP -0.115000 12.0110 0 42708 HM 2 PET HE2 HP 0.115000 1.0080 0 42709 HM 2 PET CG CAP 0.100000 12.0110 0 42710 HM 2 PET C1 CL 0.630000 12.0110 0 42711 HM 2 PET O11 OBL -0.520000 15.9990 0 42712 HM 2 PET O12 OSL -0.340000 15.9990 0 42713 HM 2 PET C3 CTL2 -0.050000 12.0110 0 42714 HM 2 PET H31 HAL2 0.090000 1.0080 0 42715 HM 2 PET H32 HAL2 0.090000 1.0080 0 42716 HM 2 PET CZ CAP 0.100000 12.0110 0 42717 HM 2 PET C2 CL 0.630000 12.0110 0 42718 HM 2 PET O21 OBL -0.520000 15.9990 0 42719 HM 2 PET O22 OSL -0.340000 15.9990 0 42720 HM 2 PET C4 CTL2 -0.050000 12.0110 0 42721 HM 2 PET H41 HAL2 0.090000 1.0080 0 42722 HM 2 PET H42 HAL2 0.090000 1.0080 0 42723 HM 3 PET CD1 CAP -0.115000 12.0110 0 42724 HM 3 PET HD1 HP 0.115000 1.0080 0 42725 HM 3 PET CE1 CAP -0.115000 12.0110 0 42726 HM 3 PET HE1 HP 0.115000 1.0080 0 42727 HM 3 PET CD2 CAP -0.115000 12.0110 0 42728 HM 3 PET HD2 HP 0.115000 1.0080 0 42729 HM 3 PET CE2 CAP -0.115000 12.0110 0 42730 HM 3 PET HE2 HP 0.115000 1.0080 0 42731 HM 3 PET CG CAP 0.100000 12.0110 0 42732 HM 3 PET C1 CL 0.630000 12.0110 0 42733 HM 3 PET O11 OBL -0.520000 15.9990 0 42734 HM 3 PET O12 OSL -0.340000 15.9990 0 42735 HM 3 PET C3 CTL2 -0.050000 12.0110 0 42736 HM 3 PET H31 HAL2 0.090000 1.0080 0 42737 HM 3 PET H32 HAL2 0.090000 1.0080 0 42738 HM 3 PET CZ CAP 0.100000 12.0110 0 42739 HM 3 PET C2 CL 0.630000 12.0110 0 42740 HM 3 PET O21 OBL -0.520000 15.9990 0 42741 HM 3 PET O22 OSL -0.340000 15.9990 0 42742 HM 3 PET C4 CTL2 -0.050000 12.0110 0 42743 HM 3 PET H41 HAL2 0.090000 1.0080 0 42744 HM 3 PET H42 HAL2 0.090000 1.0080 0 42745 HM 4 PET CD1 CAP -0.115000 12.0110 0 42746 HM 4 PET HD1 HP 0.115000 1.0080 0 42747 HM 4 PET CE1 CAP -0.115000 12.0110 0 42748 HM 4 PET HE1 HP 0.115000 1.0080 0 42749 HM 4 PET CD2 CAP -0.115000 12.0110 0 42750 HM 4 PET HD2 HP 0.115000 1.0080 0 42751 HM 4 PET CE2 CAP -0.115000 12.0110 0 42752 HM 4 PET HE2 HP 0.115000 1.0080 0 42753 HM 4 PET CG CAP 0.100000 12.0110 0 42754 HM 4 PET C1 CL 0.630000 12.0110 0 42755 HM 4 PET O11 OBL -0.520000 15.9990 0 42756 HM 4 PET O12 OSL -0.340000 15.9990 0 42757 HM 4 PET C3 CTL2 -0.050000 12.0110 0 42758 HM 4 PET H31 HAL2 0.090000 1.0080 0 42759 HM 4 PET H32 HAL2 0.090000 1.0080 0 42760 HM 4 PET CZ CAP 0.100000 12.0110 0 42761 HM 4 PET C2 CL 0.630000 12.0110 0 42762 HM 4 PET O21 OBL -0.520000 15.9990 0 42763 HM 4 PET O22 OSL -0.340000 15.9990 0 42764 HM 4 PET C4 CTL2 -0.050000 12.0110 0 42765 HM 4 PET H41 HAL2 0.090000 1.0080 0 42766 HM 4 PET H42 HAL2 0.090000 1.0080 0 42767 HM 5 PET CD1 CAP -0.115000 12.0110 0 42768 HM 5 PET HD1 HP 0.115000 1.0080 0 42769 HM 5 PET CE1 CAP -0.115000 12.0110 0 42770 HM 5 PET HE1 HP 0.115000 1.0080 0 42771 HM 5 PET CD2 CAP -0.115000 12.0110 0 42772 HM 5 PET HD2 HP 0.115000 1.0080 0 42773 HM 5 PET CE2 CAP -0.115000 12.0110 0 42774 HM 5 PET HE2 HP 0.115000 1.0080 0 42775 HM 5 PET CG CAP 0.100000 12.0110 0 42776 HM 5 PET C1 CL 0.630000 12.0110 0 42777 HM 5 PET O11 OBL -0.520000 15.9990 0 42778 HM 5 PET O12 OSL -0.340000 15.9990 0 42779 HM 5 PET C3 CTL2 -0.050000 12.0110 0 42780 HM 5 PET H31 HAL2 0.090000 1.0080 0 42781 HM 5 PET H32 HAL2 0.090000 1.0080 0 42782 HM 5 PET CZ CAP 0.100000 12.0110 0 42783 HM 5 PET C2 CL 0.630000 12.0110 0 42784 HM 5 PET O21 OBL -0.520000 15.9990 0 42785 HM 5 PET O22 OSL -0.340000 15.9990 0 42786 HM 5 PET C4 CTL2 -0.050000 12.0110 0 42787 HM 5 PET H41 HAL2 0.090000 1.0080 0 42788 HM 5 PET H42 HAL2 0.090000 1.0080 0 42789 HM 6 PET CD1 CAP -0.115000 12.0110 0 42790 HM 6 PET HD1 HP 0.115000 1.0080 0 42791 HM 6 PET CE1 CAP -0.115000 12.0110 0 42792 HM 6 PET HE1 HP 0.115000 1.0080 0 42793 HM 6 PET CD2 CAP -0.115000 12.0110 0 42794 HM 6 PET HD2 HP 0.115000 1.0080 0 42795 HM 6 PET CE2 CAP -0.115000 12.0110 0 42796 HM 6 PET HE2 HP 0.115000 1.0080 0 42797 HM 6 PET CG CAP 0.100000 12.0110 0 42798 HM 6 PET C1 CL 0.630000 12.0110 0 42799 HM 6 PET O11 OBL -0.520000 15.9990 0 42800 HM 6 PET O12 OSL -0.340000 15.9990 0 42801 HM 6 PET C3 CTL2 -0.050000 12.0110 0 42802 HM 6 PET H31 HAL2 0.090000 1.0080 0 42803 HM 6 PET H32 HAL2 0.090000 1.0080 0 42804 HM 6 PET CZ CAP 0.100000 12.0110 0 42805 HM 6 PET C2 CL 0.630000 12.0110 0 42806 HM 6 PET O21 OBL -0.520000 15.9990 0 42807 HM 6 PET O22 OSL -0.340000 15.9990 0 42808 HM 6 PET C4 CTL2 -0.050000 12.0110 0 42809 HM 6 PET H41 HAL2 0.090000 1.0080 0 42810 HM 6 PET H42 HAL2 0.090000 1.0080 0 42811 HM 7 PET CD1 CAP -0.115000 12.0110 0 42812 HM 7 PET HD1 HP 0.115000 1.0080 0 42813 HM 7 PET CE1 CAP -0.115000 12.0110 0 42814 HM 7 PET HE1 HP 0.115000 1.0080 0 42815 HM 7 PET CD2 CAP -0.115000 12.0110 0 42816 HM 7 PET HD2 HP 0.115000 1.0080 0 42817 HM 7 PET CE2 CAP -0.115000 12.0110 0 42818 HM 7 PET HE2 HP 0.115000 1.0080 0 42819 HM 7 PET CG CAP 0.100000 12.0110 0 42820 HM 7 PET C1 CL 0.630000 12.0110 0 42821 HM 7 PET O11 OBL -0.520000 15.9990 0 42822 HM 7 PET O12 OSL -0.340000 15.9990 0 42823 HM 7 PET C3 CTL2 -0.050000 12.0110 0 42824 HM 7 PET H31 HAL2 0.090000 1.0080 0 42825 HM 7 PET H32 HAL2 0.090000 1.0080 0 42826 HM 7 PET CZ CAP 0.100000 12.0110 0 42827 HM 7 PET C2 CL 0.630000 12.0110 0 42828 HM 7 PET O21 OBL -0.520000 15.9990 0 42829 HM 7 PET O22 OSL -0.340000 15.9990 0 42830 HM 7 PET C4 CTL2 -0.050000 12.0110 0 42831 HM 7 PET H41 HAL2 0.090000 1.0080 0 42832 HM 7 PET H42 HAL2 0.090000 1.0080 0 42833 HM 8 PET CD1 CAP -0.115000 12.0110 0 42834 HM 8 PET HD1 HP 0.115000 1.0080 0 42835 HM 8 PET CE1 CAP -0.115000 12.0110 0 42836 HM 8 PET HE1 HP 0.115000 1.0080 0 42837 HM 8 PET CD2 CAP -0.115000 12.0110 0 42838 HM 8 PET HD2 HP 0.115000 1.0080 0 42839 HM 8 PET CE2 CAP -0.115000 12.0110 0 42840 HM 8 PET HE2 HP 0.115000 1.0080 0 42841 HM 8 PET CG CAP 0.100000 12.0110 0 42842 HM 8 PET C1 CL 0.630000 12.0110 0 42843 HM 8 PET O11 OBL -0.520000 15.9990 0 42844 HM 8 PET O12 OSL -0.340000 15.9990 0 42845 HM 8 PET C3 CTL2 -0.050000 12.0110 0 42846 HM 8 PET H31 HAL2 0.090000 1.0080 0 42847 HM 8 PET H32 HAL2 0.090000 1.0080 0 42848 HM 8 PET CZ CAP 0.100000 12.0110 0 42849 HM 8 PET C2 CL 0.630000 12.0110 0 42850 HM 8 PET O21 OBL -0.520000 15.9990 0 42851 HM 8 PET O22 OSL -0.340000 15.9990 0 42852 HM 8 PET C4 CTL2 -0.050000 12.0110 0 42853 HM 8 PET H41 HAL2 0.090000 1.0080 0 42854 HM 8 PET H42 HAL2 0.090000 1.0080 0 42855 HM 9 PET C1 CD 0.750000 12.0110 0 42856 HM 9 PET O11 OB -0.550000 15.9990 0 42857 HM 9 PET O12 OH1 -0.610000 15.9990 0 42858 HM 9 PET CG CAP -0.030000 12.0110 0 42859 HM 9 PET H12 H 0.440000 1.0080 0 42860 HM 9 PET CD1 CAP -0.115000 12.0110 0 42861 HM 9 PET HD1 HP 0.115000 1.0080 0 42862 HM 9 PET CE1 CAP -0.115000 12.0110 0 42863 HM 9 PET HE1 HP 0.115000 1.0080 0 42864 HM 9 PET CD2 CAP -0.115000 12.0110 0 42865 HM 9 PET HD2 HP 0.115000 1.0080 0 42866 HM 9 PET CE2 CAP -0.115000 12.0110 0 42867 HM 9 PET HE2 HP 0.115000 1.0080 0 42868 HM 9 PET CZ CAP 0.100000 12.0110 0 42869 HM 9 PET C2 CL 0.630000 12.0110 0 42870 HM 9 PET O21 OBL -0.520000 15.9990 0 42871 HM 9 PET O22 OSL -0.340000 15.9990 0 42872 HM 9 PET C4 CTL2 -0.050000 12.0110 0 42873 HM 9 PET H41 HAL2 0.090000 1.0080 0 42874 HM 9 PET H42 HAL2 0.090000 1.0080 0 42875 HN 1 PET C2 CD 0.750000 12.0110 0 42876 HN 1 PET O21 OB -0.550000 15.9990 0 42877 HN 1 PET O22 OH1 -0.610000 15.9990 0 42878 HN 1 PET CZ CAP -0.030000 12.0110 0 42879 HN 1 PET H22 H 0.440000 1.0080 0 42880 HN 1 PET CD1 CAP -0.115000 12.0110 0 42881 HN 1 PET HD1 HP 0.115000 1.0080 0 42882 HN 1 PET CE1 CAP -0.115000 12.0110 0 42883 HN 1 PET HE1 HP 0.115000 1.0080 0 42884 HN 1 PET CD2 CAP -0.115000 12.0110 0 42885 HN 1 PET HD2 HP 0.115000 1.0080 0 42886 HN 1 PET CE2 CAP -0.115000 12.0110 0 42887 HN 1 PET HE2 HP 0.115000 1.0080 0 42888 HN 1 PET CG CAP 0.100000 12.0110 0 42889 HN 1 PET C1 CL 0.630000 12.0110 0 42890 HN 1 PET O11 OBL -0.520000 15.9990 0 42891 HN 1 PET O12 OSL -0.340000 15.9990 0 42892 HN 1 PET C3 CTL2 -0.050000 12.0110 0 42893 HN 1 PET H31 HAL2 0.090000 1.0080 0 42894 HN 1 PET H32 HAL2 0.090000 1.0080 0 42895 HN 2 PET CD1 CAP -0.115000 12.0110 0 42896 HN 2 PET HD1 HP 0.115000 1.0080 0 42897 HN 2 PET CE1 CAP -0.115000 12.0110 0 42898 HN 2 PET HE1 HP 0.115000 1.0080 0 42899 HN 2 PET CD2 CAP -0.115000 12.0110 0 42900 HN 2 PET HD2 HP 0.115000 1.0080 0 42901 HN 2 PET CE2 CAP -0.115000 12.0110 0 42902 HN 2 PET HE2 HP 0.115000 1.0080 0 42903 HN 2 PET CG CAP 0.100000 12.0110 0 42904 HN 2 PET C1 CL 0.630000 12.0110 0 42905 HN 2 PET O11 OBL -0.520000 15.9990 0 42906 HN 2 PET O12 OSL -0.340000 15.9990 0 42907 HN 2 PET C3 CTL2 -0.050000 12.0110 0 42908 HN 2 PET H31 HAL2 0.090000 1.0080 0 42909 HN 2 PET H32 HAL2 0.090000 1.0080 0 42910 HN 2 PET CZ CAP 0.100000 12.0110 0 42911 HN 2 PET C2 CL 0.630000 12.0110 0 42912 HN 2 PET O21 OBL -0.520000 15.9990 0 42913 HN 2 PET O22 OSL -0.340000 15.9990 0 42914 HN 2 PET C4 CTL2 -0.050000 12.0110 0 42915 HN 2 PET H41 HAL2 0.090000 1.0080 0 42916 HN 2 PET H42 HAL2 0.090000 1.0080 0 42917 HN 3 PET CD1 CAP -0.115000 12.0110 0 42918 HN 3 PET HD1 HP 0.115000 1.0080 0 42919 HN 3 PET CE1 CAP -0.115000 12.0110 0 42920 HN 3 PET HE1 HP 0.115000 1.0080 0 42921 HN 3 PET CD2 CAP -0.115000 12.0110 0 42922 HN 3 PET HD2 HP 0.115000 1.0080 0 42923 HN 3 PET CE2 CAP -0.115000 12.0110 0 42924 HN 3 PET HE2 HP 0.115000 1.0080 0 42925 HN 3 PET CG CAP 0.100000 12.0110 0 42926 HN 3 PET C1 CL 0.630000 12.0110 0 42927 HN 3 PET O11 OBL -0.520000 15.9990 0 42928 HN 3 PET O12 OSL -0.340000 15.9990 0 42929 HN 3 PET C3 CTL2 -0.050000 12.0110 0 42930 HN 3 PET H31 HAL2 0.090000 1.0080 0 42931 HN 3 PET H32 HAL2 0.090000 1.0080 0 42932 HN 3 PET CZ CAP 0.100000 12.0110 0 42933 HN 3 PET C2 CL 0.630000 12.0110 0 42934 HN 3 PET O21 OBL -0.520000 15.9990 0 42935 HN 3 PET O22 OSL -0.340000 15.9990 0 42936 HN 3 PET C4 CTL2 -0.050000 12.0110 0 42937 HN 3 PET H41 HAL2 0.090000 1.0080 0 42938 HN 3 PET H42 HAL2 0.090000 1.0080 0 42939 HN 4 PET CD1 CAP -0.115000 12.0110 0 42940 HN 4 PET HD1 HP 0.115000 1.0080 0 42941 HN 4 PET CE1 CAP -0.115000 12.0110 0 42942 HN 4 PET HE1 HP 0.115000 1.0080 0 42943 HN 4 PET CD2 CAP -0.115000 12.0110 0 42944 HN 4 PET HD2 HP 0.115000 1.0080 0 42945 HN 4 PET CE2 CAP -0.115000 12.0110 0 42946 HN 4 PET HE2 HP 0.115000 1.0080 0 42947 HN 4 PET CG CAP 0.100000 12.0110 0 42948 HN 4 PET C1 CL 0.630000 12.0110 0 42949 HN 4 PET O11 OBL -0.520000 15.9990 0 42950 HN 4 PET O12 OSL -0.340000 15.9990 0 42951 HN 4 PET C3 CTL2 -0.050000 12.0110 0 42952 HN 4 PET H31 HAL2 0.090000 1.0080 0 42953 HN 4 PET H32 HAL2 0.090000 1.0080 0 42954 HN 4 PET CZ CAP 0.100000 12.0110 0 42955 HN 4 PET C2 CL 0.630000 12.0110 0 42956 HN 4 PET O21 OBL -0.520000 15.9990 0 42957 HN 4 PET O22 OSL -0.340000 15.9990 0 42958 HN 4 PET C4 CTL2 -0.050000 12.0110 0 42959 HN 4 PET H41 HAL2 0.090000 1.0080 0 42960 HN 4 PET H42 HAL2 0.090000 1.0080 0 42961 HN 5 PET CD1 CAP -0.115000 12.0110 0 42962 HN 5 PET HD1 HP 0.115000 1.0080 0 42963 HN 5 PET CE1 CAP -0.115000 12.0110 0 42964 HN 5 PET HE1 HP 0.115000 1.0080 0 42965 HN 5 PET CD2 CAP -0.115000 12.0110 0 42966 HN 5 PET HD2 HP 0.115000 1.0080 0 42967 HN 5 PET CE2 CAP -0.115000 12.0110 0 42968 HN 5 PET HE2 HP 0.115000 1.0080 0 42969 HN 5 PET CG CAP 0.100000 12.0110 0 42970 HN 5 PET C1 CL 0.630000 12.0110 0 42971 HN 5 PET O11 OBL -0.520000 15.9990 0 42972 HN 5 PET O12 OSL -0.340000 15.9990 0 42973 HN 5 PET C3 CTL2 -0.050000 12.0110 0 42974 HN 5 PET H31 HAL2 0.090000 1.0080 0 42975 HN 5 PET H32 HAL2 0.090000 1.0080 0 42976 HN 5 PET CZ CAP 0.100000 12.0110 0 42977 HN 5 PET C2 CL 0.630000 12.0110 0 42978 HN 5 PET O21 OBL -0.520000 15.9990 0 42979 HN 5 PET O22 OSL -0.340000 15.9990 0 42980 HN 5 PET C4 CTL2 -0.050000 12.0110 0 42981 HN 5 PET H41 HAL2 0.090000 1.0080 0 42982 HN 5 PET H42 HAL2 0.090000 1.0080 0 42983 HN 6 PET CD1 CAP -0.115000 12.0110 0 42984 HN 6 PET HD1 HP 0.115000 1.0080 0 42985 HN 6 PET CE1 CAP -0.115000 12.0110 0 42986 HN 6 PET HE1 HP 0.115000 1.0080 0 42987 HN 6 PET CD2 CAP -0.115000 12.0110 0 42988 HN 6 PET HD2 HP 0.115000 1.0080 0 42989 HN 6 PET CE2 CAP -0.115000 12.0110 0 42990 HN 6 PET HE2 HP 0.115000 1.0080 0 42991 HN 6 PET CG CAP 0.100000 12.0110 0 42992 HN 6 PET C1 CL 0.630000 12.0110 0 42993 HN 6 PET O11 OBL -0.520000 15.9990 0 42994 HN 6 PET O12 OSL -0.340000 15.9990 0 42995 HN 6 PET C3 CTL2 -0.050000 12.0110 0 42996 HN 6 PET H31 HAL2 0.090000 1.0080 0 42997 HN 6 PET H32 HAL2 0.090000 1.0080 0 42998 HN 6 PET CZ CAP 0.100000 12.0110 0 42999 HN 6 PET C2 CL 0.630000 12.0110 0 43000 HN 6 PET O21 OBL -0.520000 15.9990 0 43001 HN 6 PET O22 OSL -0.340000 15.9990 0 43002 HN 6 PET C4 CTL2 -0.050000 12.0110 0 43003 HN 6 PET H41 HAL2 0.090000 1.0080 0 43004 HN 6 PET H42 HAL2 0.090000 1.0080 0 43005 HN 7 PET CD1 CAP -0.115000 12.0110 0 43006 HN 7 PET HD1 HP 0.115000 1.0080 0 43007 HN 7 PET CE1 CAP -0.115000 12.0110 0 43008 HN 7 PET HE1 HP 0.115000 1.0080 0 43009 HN 7 PET CD2 CAP -0.115000 12.0110 0 43010 HN 7 PET HD2 HP 0.115000 1.0080 0 43011 HN 7 PET CE2 CAP -0.115000 12.0110 0 43012 HN 7 PET HE2 HP 0.115000 1.0080 0 43013 HN 7 PET CG CAP 0.100000 12.0110 0 43014 HN 7 PET C1 CL 0.630000 12.0110 0 43015 HN 7 PET O11 OBL -0.520000 15.9990 0 43016 HN 7 PET O12 OSL -0.340000 15.9990 0 43017 HN 7 PET C3 CTL2 -0.050000 12.0110 0 43018 HN 7 PET H31 HAL2 0.090000 1.0080 0 43019 HN 7 PET H32 HAL2 0.090000 1.0080 0 43020 HN 7 PET CZ CAP 0.100000 12.0110 0 43021 HN 7 PET C2 CL 0.630000 12.0110 0 43022 HN 7 PET O21 OBL -0.520000 15.9990 0 43023 HN 7 PET O22 OSL -0.340000 15.9990 0 43024 HN 7 PET C4 CTL2 -0.050000 12.0110 0 43025 HN 7 PET H41 HAL2 0.090000 1.0080 0 43026 HN 7 PET H42 HAL2 0.090000 1.0080 0 43027 HN 8 PET CD1 CAP -0.115000 12.0110 0 43028 HN 8 PET HD1 HP 0.115000 1.0080 0 43029 HN 8 PET CE1 CAP -0.115000 12.0110 0 43030 HN 8 PET HE1 HP 0.115000 1.0080 0 43031 HN 8 PET CD2 CAP -0.115000 12.0110 0 43032 HN 8 PET HD2 HP 0.115000 1.0080 0 43033 HN 8 PET CE2 CAP -0.115000 12.0110 0 43034 HN 8 PET HE2 HP 0.115000 1.0080 0 43035 HN 8 PET CG CAP 0.100000 12.0110 0 43036 HN 8 PET C1 CL 0.630000 12.0110 0 43037 HN 8 PET O11 OBL -0.520000 15.9990 0 43038 HN 8 PET O12 OSL -0.340000 15.9990 0 43039 HN 8 PET C3 CTL2 -0.050000 12.0110 0 43040 HN 8 PET H31 HAL2 0.090000 1.0080 0 43041 HN 8 PET H32 HAL2 0.090000 1.0080 0 43042 HN 8 PET CZ CAP 0.100000 12.0110 0 43043 HN 8 PET C2 CL 0.630000 12.0110 0 43044 HN 8 PET O21 OBL -0.520000 15.9990 0 43045 HN 8 PET O22 OSL -0.340000 15.9990 0 43046 HN 8 PET C4 CTL2 -0.050000 12.0110 0 43047 HN 8 PET H41 HAL2 0.090000 1.0080 0 43048 HN 8 PET H42 HAL2 0.090000 1.0080 0 43049 HN 9 PET C1 CD 0.750000 12.0110 0 43050 HN 9 PET O11 OB -0.550000 15.9990 0 43051 HN 9 PET O12 OH1 -0.610000 15.9990 0 43052 HN 9 PET CG CAP -0.030000 12.0110 0 43053 HN 9 PET H12 H 0.440000 1.0080 0 43054 HN 9 PET CD1 CAP -0.115000 12.0110 0 43055 HN 9 PET HD1 HP 0.115000 1.0080 0 43056 HN 9 PET CE1 CAP -0.115000 12.0110 0 43057 HN 9 PET HE1 HP 0.115000 1.0080 0 43058 HN 9 PET CD2 CAP -0.115000 12.0110 0 43059 HN 9 PET HD2 HP 0.115000 1.0080 0 43060 HN 9 PET CE2 CAP -0.115000 12.0110 0 43061 HN 9 PET HE2 HP 0.115000 1.0080 0 43062 HN 9 PET CZ CAP 0.100000 12.0110 0 43063 HN 9 PET C2 CL 0.630000 12.0110 0 43064 HN 9 PET O21 OBL -0.520000 15.9990 0 43065 HN 9 PET O22 OSL -0.340000 15.9990 0 43066 HN 9 PET C4 CTL2 -0.050000 12.0110 0 43067 HN 9 PET H41 HAL2 0.090000 1.0080 0 43068 HN 9 PET H42 HAL2 0.090000 1.0080 0 43069 HO 1 PET C2 CD 0.750000 12.0110 0 43070 HO 1 PET O21 OB -0.550000 15.9990 0 43071 HO 1 PET O22 OH1 -0.610000 15.9990 0 43072 HO 1 PET CZ CAP -0.030000 12.0110 0 43073 HO 1 PET H22 H 0.440000 1.0080 0 43074 HO 1 PET CD1 CAP -0.115000 12.0110 0 43075 HO 1 PET HD1 HP 0.115000 1.0080 0 43076 HO 1 PET CE1 CAP -0.115000 12.0110 0 43077 HO 1 PET HE1 HP 0.115000 1.0080 0 43078 HO 1 PET CD2 CAP -0.115000 12.0110 0 43079 HO 1 PET HD2 HP 0.115000 1.0080 0 43080 HO 1 PET CE2 CAP -0.115000 12.0110 0 43081 HO 1 PET HE2 HP 0.115000 1.0080 0 43082 HO 1 PET CG CAP 0.100000 12.0110 0 43083 HO 1 PET C1 CL 0.630000 12.0110 0 43084 HO 1 PET O11 OBL -0.520000 15.9990 0 43085 HO 1 PET O12 OSL -0.340000 15.9990 0 43086 HO 1 PET C3 CTL2 -0.050000 12.0110 0 43087 HO 1 PET H31 HAL2 0.090000 1.0080 0 43088 HO 1 PET H32 HAL2 0.090000 1.0080 0 43089 HO 2 PET CD1 CAP -0.115000 12.0110 0 43090 HO 2 PET HD1 HP 0.115000 1.0080 0 43091 HO 2 PET CE1 CAP -0.115000 12.0110 0 43092 HO 2 PET HE1 HP 0.115000 1.0080 0 43093 HO 2 PET CD2 CAP -0.115000 12.0110 0 43094 HO 2 PET HD2 HP 0.115000 1.0080 0 43095 HO 2 PET CE2 CAP -0.115000 12.0110 0 43096 HO 2 PET HE2 HP 0.115000 1.0080 0 43097 HO 2 PET CG CAP 0.100000 12.0110 0 43098 HO 2 PET C1 CL 0.630000 12.0110 0 43099 HO 2 PET O11 OBL -0.520000 15.9990 0 43100 HO 2 PET O12 OSL -0.340000 15.9990 0 43101 HO 2 PET C3 CTL2 -0.050000 12.0110 0 43102 HO 2 PET H31 HAL2 0.090000 1.0080 0 43103 HO 2 PET H32 HAL2 0.090000 1.0080 0 43104 HO 2 PET CZ CAP 0.100000 12.0110 0 43105 HO 2 PET C2 CL 0.630000 12.0110 0 43106 HO 2 PET O21 OBL -0.520000 15.9990 0 43107 HO 2 PET O22 OSL -0.340000 15.9990 0 43108 HO 2 PET C4 CTL2 -0.050000 12.0110 0 43109 HO 2 PET H41 HAL2 0.090000 1.0080 0 43110 HO 2 PET H42 HAL2 0.090000 1.0080 0 43111 HO 3 PET CD1 CAP -0.115000 12.0110 0 43112 HO 3 PET HD1 HP 0.115000 1.0080 0 43113 HO 3 PET CE1 CAP -0.115000 12.0110 0 43114 HO 3 PET HE1 HP 0.115000 1.0080 0 43115 HO 3 PET CD2 CAP -0.115000 12.0110 0 43116 HO 3 PET HD2 HP 0.115000 1.0080 0 43117 HO 3 PET CE2 CAP -0.115000 12.0110 0 43118 HO 3 PET HE2 HP 0.115000 1.0080 0 43119 HO 3 PET CG CAP 0.100000 12.0110 0 43120 HO 3 PET C1 CL 0.630000 12.0110 0 43121 HO 3 PET O11 OBL -0.520000 15.9990 0 43122 HO 3 PET O12 OSL -0.340000 15.9990 0 43123 HO 3 PET C3 CTL2 -0.050000 12.0110 0 43124 HO 3 PET H31 HAL2 0.090000 1.0080 0 43125 HO 3 PET H32 HAL2 0.090000 1.0080 0 43126 HO 3 PET CZ CAP 0.100000 12.0110 0 43127 HO 3 PET C2 CL 0.630000 12.0110 0 43128 HO 3 PET O21 OBL -0.520000 15.9990 0 43129 HO 3 PET O22 OSL -0.340000 15.9990 0 43130 HO 3 PET C4 CTL2 -0.050000 12.0110 0 43131 HO 3 PET H41 HAL2 0.090000 1.0080 0 43132 HO 3 PET H42 HAL2 0.090000 1.0080 0 43133 HO 4 PET CD1 CAP -0.115000 12.0110 0 43134 HO 4 PET HD1 HP 0.115000 1.0080 0 43135 HO 4 PET CE1 CAP -0.115000 12.0110 0 43136 HO 4 PET HE1 HP 0.115000 1.0080 0 43137 HO 4 PET CD2 CAP -0.115000 12.0110 0 43138 HO 4 PET HD2 HP 0.115000 1.0080 0 43139 HO 4 PET CE2 CAP -0.115000 12.0110 0 43140 HO 4 PET HE2 HP 0.115000 1.0080 0 43141 HO 4 PET CG CAP 0.100000 12.0110 0 43142 HO 4 PET C1 CL 0.630000 12.0110 0 43143 HO 4 PET O11 OBL -0.520000 15.9990 0 43144 HO 4 PET O12 OSL -0.340000 15.9990 0 43145 HO 4 PET C3 CTL2 -0.050000 12.0110 0 43146 HO 4 PET H31 HAL2 0.090000 1.0080 0 43147 HO 4 PET H32 HAL2 0.090000 1.0080 0 43148 HO 4 PET CZ CAP 0.100000 12.0110 0 43149 HO 4 PET C2 CL 0.630000 12.0110 0 43150 HO 4 PET O21 OBL -0.520000 15.9990 0 43151 HO 4 PET O22 OSL -0.340000 15.9990 0 43152 HO 4 PET C4 CTL2 -0.050000 12.0110 0 43153 HO 4 PET H41 HAL2 0.090000 1.0080 0 43154 HO 4 PET H42 HAL2 0.090000 1.0080 0 43155 HO 5 PET CD1 CAP -0.115000 12.0110 0 43156 HO 5 PET HD1 HP 0.115000 1.0080 0 43157 HO 5 PET CE1 CAP -0.115000 12.0110 0 43158 HO 5 PET HE1 HP 0.115000 1.0080 0 43159 HO 5 PET CD2 CAP -0.115000 12.0110 0 43160 HO 5 PET HD2 HP 0.115000 1.0080 0 43161 HO 5 PET CE2 CAP -0.115000 12.0110 0 43162 HO 5 PET HE2 HP 0.115000 1.0080 0 43163 HO 5 PET CG CAP 0.100000 12.0110 0 43164 HO 5 PET C1 CL 0.630000 12.0110 0 43165 HO 5 PET O11 OBL -0.520000 15.9990 0 43166 HO 5 PET O12 OSL -0.340000 15.9990 0 43167 HO 5 PET C3 CTL2 -0.050000 12.0110 0 43168 HO 5 PET H31 HAL2 0.090000 1.0080 0 43169 HO 5 PET H32 HAL2 0.090000 1.0080 0 43170 HO 5 PET CZ CAP 0.100000 12.0110 0 43171 HO 5 PET C2 CL 0.630000 12.0110 0 43172 HO 5 PET O21 OBL -0.520000 15.9990 0 43173 HO 5 PET O22 OSL -0.340000 15.9990 0 43174 HO 5 PET C4 CTL2 -0.050000 12.0110 0 43175 HO 5 PET H41 HAL2 0.090000 1.0080 0 43176 HO 5 PET H42 HAL2 0.090000 1.0080 0 43177 HO 6 PET CD1 CAP -0.115000 12.0110 0 43178 HO 6 PET HD1 HP 0.115000 1.0080 0 43179 HO 6 PET CE1 CAP -0.115000 12.0110 0 43180 HO 6 PET HE1 HP 0.115000 1.0080 0 43181 HO 6 PET CD2 CAP -0.115000 12.0110 0 43182 HO 6 PET HD2 HP 0.115000 1.0080 0 43183 HO 6 PET CE2 CAP -0.115000 12.0110 0 43184 HO 6 PET HE2 HP 0.115000 1.0080 0 43185 HO 6 PET CG CAP 0.100000 12.0110 0 43186 HO 6 PET C1 CL 0.630000 12.0110 0 43187 HO 6 PET O11 OBL -0.520000 15.9990 0 43188 HO 6 PET O12 OSL -0.340000 15.9990 0 43189 HO 6 PET C3 CTL2 -0.050000 12.0110 0 43190 HO 6 PET H31 HAL2 0.090000 1.0080 0 43191 HO 6 PET H32 HAL2 0.090000 1.0080 0 43192 HO 6 PET CZ CAP 0.100000 12.0110 0 43193 HO 6 PET C2 CL 0.630000 12.0110 0 43194 HO 6 PET O21 OBL -0.520000 15.9990 0 43195 HO 6 PET O22 OSL -0.340000 15.9990 0 43196 HO 6 PET C4 CTL2 -0.050000 12.0110 0 43197 HO 6 PET H41 HAL2 0.090000 1.0080 0 43198 HO 6 PET H42 HAL2 0.090000 1.0080 0 43199 HO 7 PET CD1 CAP -0.115000 12.0110 0 43200 HO 7 PET HD1 HP 0.115000 1.0080 0 43201 HO 7 PET CE1 CAP -0.115000 12.0110 0 43202 HO 7 PET HE1 HP 0.115000 1.0080 0 43203 HO 7 PET CD2 CAP -0.115000 12.0110 0 43204 HO 7 PET HD2 HP 0.115000 1.0080 0 43205 HO 7 PET CE2 CAP -0.115000 12.0110 0 43206 HO 7 PET HE2 HP 0.115000 1.0080 0 43207 HO 7 PET CG CAP 0.100000 12.0110 0 43208 HO 7 PET C1 CL 0.630000 12.0110 0 43209 HO 7 PET O11 OBL -0.520000 15.9990 0 43210 HO 7 PET O12 OSL -0.340000 15.9990 0 43211 HO 7 PET C3 CTL2 -0.050000 12.0110 0 43212 HO 7 PET H31 HAL2 0.090000 1.0080 0 43213 HO 7 PET H32 HAL2 0.090000 1.0080 0 43214 HO 7 PET CZ CAP 0.100000 12.0110 0 43215 HO 7 PET C2 CL 0.630000 12.0110 0 43216 HO 7 PET O21 OBL -0.520000 15.9990 0 43217 HO 7 PET O22 OSL -0.340000 15.9990 0 43218 HO 7 PET C4 CTL2 -0.050000 12.0110 0 43219 HO 7 PET H41 HAL2 0.090000 1.0080 0 43220 HO 7 PET H42 HAL2 0.090000 1.0080 0 43221 HO 8 PET CD1 CAP -0.115000 12.0110 0 43222 HO 8 PET HD1 HP 0.115000 1.0080 0 43223 HO 8 PET CE1 CAP -0.115000 12.0110 0 43224 HO 8 PET HE1 HP 0.115000 1.0080 0 43225 HO 8 PET CD2 CAP -0.115000 12.0110 0 43226 HO 8 PET HD2 HP 0.115000 1.0080 0 43227 HO 8 PET CE2 CAP -0.115000 12.0110 0 43228 HO 8 PET HE2 HP 0.115000 1.0080 0 43229 HO 8 PET CG CAP 0.100000 12.0110 0 43230 HO 8 PET C1 CL 0.630000 12.0110 0 43231 HO 8 PET O11 OBL -0.520000 15.9990 0 43232 HO 8 PET O12 OSL -0.340000 15.9990 0 43233 HO 8 PET C3 CTL2 -0.050000 12.0110 0 43234 HO 8 PET H31 HAL2 0.090000 1.0080 0 43235 HO 8 PET H32 HAL2 0.090000 1.0080 0 43236 HO 8 PET CZ CAP 0.100000 12.0110 0 43237 HO 8 PET C2 CL 0.630000 12.0110 0 43238 HO 8 PET O21 OBL -0.520000 15.9990 0 43239 HO 8 PET O22 OSL -0.340000 15.9990 0 43240 HO 8 PET C4 CTL2 -0.050000 12.0110 0 43241 HO 8 PET H41 HAL2 0.090000 1.0080 0 43242 HO 8 PET H42 HAL2 0.090000 1.0080 0 43243 HO 9 PET C1 CD 0.750000 12.0110 0 43244 HO 9 PET O11 OB -0.550000 15.9990 0 43245 HO 9 PET O12 OH1 -0.610000 15.9990 0 43246 HO 9 PET CG CAP -0.030000 12.0110 0 43247 HO 9 PET H12 H 0.440000 1.0080 0 43248 HO 9 PET CD1 CAP -0.115000 12.0110 0 43249 HO 9 PET HD1 HP 0.115000 1.0080 0 43250 HO 9 PET CE1 CAP -0.115000 12.0110 0 43251 HO 9 PET HE1 HP 0.115000 1.0080 0 43252 HO 9 PET CD2 CAP -0.115000 12.0110 0 43253 HO 9 PET HD2 HP 0.115000 1.0080 0 43254 HO 9 PET CE2 CAP -0.115000 12.0110 0 43255 HO 9 PET HE2 HP 0.115000 1.0080 0 43256 HO 9 PET CZ CAP 0.100000 12.0110 0 43257 HO 9 PET C2 CL 0.630000 12.0110 0 43258 HO 9 PET O21 OBL -0.520000 15.9990 0 43259 HO 9 PET O22 OSL -0.340000 15.9990 0 43260 HO 9 PET C4 CTL2 -0.050000 12.0110 0 43261 HO 9 PET H41 HAL2 0.090000 1.0080 0 43262 HO 9 PET H42 HAL2 0.090000 1.0080 0 43263 HP 1 PET C2 CD 0.750000 12.0110 0 43264 HP 1 PET O21 OB -0.550000 15.9990 0 43265 HP 1 PET O22 OH1 -0.610000 15.9990 0 43266 HP 1 PET CZ CAP -0.030000 12.0110 0 43267 HP 1 PET H22 H 0.440000 1.0080 0 43268 HP 1 PET CD1 CAP -0.115000 12.0110 0 43269 HP 1 PET HD1 HP 0.115000 1.0080 0 43270 HP 1 PET CE1 CAP -0.115000 12.0110 0 43271 HP 1 PET HE1 HP 0.115000 1.0080 0 43272 HP 1 PET CD2 CAP -0.115000 12.0110 0 43273 HP 1 PET HD2 HP 0.115000 1.0080 0 43274 HP 1 PET CE2 CAP -0.115000 12.0110 0 43275 HP 1 PET HE2 HP 0.115000 1.0080 0 43276 HP 1 PET CG CAP 0.100000 12.0110 0 43277 HP 1 PET C1 CL 0.630000 12.0110 0 43278 HP 1 PET O11 OBL -0.520000 15.9990 0 43279 HP 1 PET O12 OSL -0.340000 15.9990 0 43280 HP 1 PET C3 CTL2 -0.050000 12.0110 0 43281 HP 1 PET H31 HAL2 0.090000 1.0080 0 43282 HP 1 PET H32 HAL2 0.090000 1.0080 0 43283 HP 2 PET CD1 CAP -0.115000 12.0110 0 43284 HP 2 PET HD1 HP 0.115000 1.0080 0 43285 HP 2 PET CE1 CAP -0.115000 12.0110 0 43286 HP 2 PET HE1 HP 0.115000 1.0080 0 43287 HP 2 PET CD2 CAP -0.115000 12.0110 0 43288 HP 2 PET HD2 HP 0.115000 1.0080 0 43289 HP 2 PET CE2 CAP -0.115000 12.0110 0 43290 HP 2 PET HE2 HP 0.115000 1.0080 0 43291 HP 2 PET CG CAP 0.100000 12.0110 0 43292 HP 2 PET C1 CL 0.630000 12.0110 0 43293 HP 2 PET O11 OBL -0.520000 15.9990 0 43294 HP 2 PET O12 OSL -0.340000 15.9990 0 43295 HP 2 PET C3 CTL2 -0.050000 12.0110 0 43296 HP 2 PET H31 HAL2 0.090000 1.0080 0 43297 HP 2 PET H32 HAL2 0.090000 1.0080 0 43298 HP 2 PET CZ CAP 0.100000 12.0110 0 43299 HP 2 PET C2 CL 0.630000 12.0110 0 43300 HP 2 PET O21 OBL -0.520000 15.9990 0 43301 HP 2 PET O22 OSL -0.340000 15.9990 0 43302 HP 2 PET C4 CTL2 -0.050000 12.0110 0 43303 HP 2 PET H41 HAL2 0.090000 1.0080 0 43304 HP 2 PET H42 HAL2 0.090000 1.0080 0 43305 HP 3 PET CD1 CAP -0.115000 12.0110 0 43306 HP 3 PET HD1 HP 0.115000 1.0080 0 43307 HP 3 PET CE1 CAP -0.115000 12.0110 0 43308 HP 3 PET HE1 HP 0.115000 1.0080 0 43309 HP 3 PET CD2 CAP -0.115000 12.0110 0 43310 HP 3 PET HD2 HP 0.115000 1.0080 0 43311 HP 3 PET CE2 CAP -0.115000 12.0110 0 43312 HP 3 PET HE2 HP 0.115000 1.0080 0 43313 HP 3 PET CG CAP 0.100000 12.0110 0 43314 HP 3 PET C1 CL 0.630000 12.0110 0 43315 HP 3 PET O11 OBL -0.520000 15.9990 0 43316 HP 3 PET O12 OSL -0.340000 15.9990 0 43317 HP 3 PET C3 CTL2 -0.050000 12.0110 0 43318 HP 3 PET H31 HAL2 0.090000 1.0080 0 43319 HP 3 PET H32 HAL2 0.090000 1.0080 0 43320 HP 3 PET CZ CAP 0.100000 12.0110 0 43321 HP 3 PET C2 CL 0.630000 12.0110 0 43322 HP 3 PET O21 OBL -0.520000 15.9990 0 43323 HP 3 PET O22 OSL -0.340000 15.9990 0 43324 HP 3 PET C4 CTL2 -0.050000 12.0110 0 43325 HP 3 PET H41 HAL2 0.090000 1.0080 0 43326 HP 3 PET H42 HAL2 0.090000 1.0080 0 43327 HP 4 PET CD1 CAP -0.115000 12.0110 0 43328 HP 4 PET HD1 HP 0.115000 1.0080 0 43329 HP 4 PET CE1 CAP -0.115000 12.0110 0 43330 HP 4 PET HE1 HP 0.115000 1.0080 0 43331 HP 4 PET CD2 CAP -0.115000 12.0110 0 43332 HP 4 PET HD2 HP 0.115000 1.0080 0 43333 HP 4 PET CE2 CAP -0.115000 12.0110 0 43334 HP 4 PET HE2 HP 0.115000 1.0080 0 43335 HP 4 PET CG CAP 0.100000 12.0110 0 43336 HP 4 PET C1 CL 0.630000 12.0110 0 43337 HP 4 PET O11 OBL -0.520000 15.9990 0 43338 HP 4 PET O12 OSL -0.340000 15.9990 0 43339 HP 4 PET C3 CTL2 -0.050000 12.0110 0 43340 HP 4 PET H31 HAL2 0.090000 1.0080 0 43341 HP 4 PET H32 HAL2 0.090000 1.0080 0 43342 HP 4 PET CZ CAP 0.100000 12.0110 0 43343 HP 4 PET C2 CL 0.630000 12.0110 0 43344 HP 4 PET O21 OBL -0.520000 15.9990 0 43345 HP 4 PET O22 OSL -0.340000 15.9990 0 43346 HP 4 PET C4 CTL2 -0.050000 12.0110 0 43347 HP 4 PET H41 HAL2 0.090000 1.0080 0 43348 HP 4 PET H42 HAL2 0.090000 1.0080 0 43349 HP 5 PET CD1 CAP -0.115000 12.0110 0 43350 HP 5 PET HD1 HP 0.115000 1.0080 0 43351 HP 5 PET CE1 CAP -0.115000 12.0110 0 43352 HP 5 PET HE1 HP 0.115000 1.0080 0 43353 HP 5 PET CD2 CAP -0.115000 12.0110 0 43354 HP 5 PET HD2 HP 0.115000 1.0080 0 43355 HP 5 PET CE2 CAP -0.115000 12.0110 0 43356 HP 5 PET HE2 HP 0.115000 1.0080 0 43357 HP 5 PET CG CAP 0.100000 12.0110 0 43358 HP 5 PET C1 CL 0.630000 12.0110 0 43359 HP 5 PET O11 OBL -0.520000 15.9990 0 43360 HP 5 PET O12 OSL -0.340000 15.9990 0 43361 HP 5 PET C3 CTL2 -0.050000 12.0110 0 43362 HP 5 PET H31 HAL2 0.090000 1.0080 0 43363 HP 5 PET H32 HAL2 0.090000 1.0080 0 43364 HP 5 PET CZ CAP 0.100000 12.0110 0 43365 HP 5 PET C2 CL 0.630000 12.0110 0 43366 HP 5 PET O21 OBL -0.520000 15.9990 0 43367 HP 5 PET O22 OSL -0.340000 15.9990 0 43368 HP 5 PET C4 CTL2 -0.050000 12.0110 0 43369 HP 5 PET H41 HAL2 0.090000 1.0080 0 43370 HP 5 PET H42 HAL2 0.090000 1.0080 0 43371 HP 6 PET CD1 CAP -0.115000 12.0110 0 43372 HP 6 PET HD1 HP 0.115000 1.0080 0 43373 HP 6 PET CE1 CAP -0.115000 12.0110 0 43374 HP 6 PET HE1 HP 0.115000 1.0080 0 43375 HP 6 PET CD2 CAP -0.115000 12.0110 0 43376 HP 6 PET HD2 HP 0.115000 1.0080 0 43377 HP 6 PET CE2 CAP -0.115000 12.0110 0 43378 HP 6 PET HE2 HP 0.115000 1.0080 0 43379 HP 6 PET CG CAP 0.100000 12.0110 0 43380 HP 6 PET C1 CL 0.630000 12.0110 0 43381 HP 6 PET O11 OBL -0.520000 15.9990 0 43382 HP 6 PET O12 OSL -0.340000 15.9990 0 43383 HP 6 PET C3 CTL2 -0.050000 12.0110 0 43384 HP 6 PET H31 HAL2 0.090000 1.0080 0 43385 HP 6 PET H32 HAL2 0.090000 1.0080 0 43386 HP 6 PET CZ CAP 0.100000 12.0110 0 43387 HP 6 PET C2 CL 0.630000 12.0110 0 43388 HP 6 PET O21 OBL -0.520000 15.9990 0 43389 HP 6 PET O22 OSL -0.340000 15.9990 0 43390 HP 6 PET C4 CTL2 -0.050000 12.0110 0 43391 HP 6 PET H41 HAL2 0.090000 1.0080 0 43392 HP 6 PET H42 HAL2 0.090000 1.0080 0 43393 HP 7 PET CD1 CAP -0.115000 12.0110 0 43394 HP 7 PET HD1 HP 0.115000 1.0080 0 43395 HP 7 PET CE1 CAP -0.115000 12.0110 0 43396 HP 7 PET HE1 HP 0.115000 1.0080 0 43397 HP 7 PET CD2 CAP -0.115000 12.0110 0 43398 HP 7 PET HD2 HP 0.115000 1.0080 0 43399 HP 7 PET CE2 CAP -0.115000 12.0110 0 43400 HP 7 PET HE2 HP 0.115000 1.0080 0 43401 HP 7 PET CG CAP 0.100000 12.0110 0 43402 HP 7 PET C1 CL 0.630000 12.0110 0 43403 HP 7 PET O11 OBL -0.520000 15.9990 0 43404 HP 7 PET O12 OSL -0.340000 15.9990 0 43405 HP 7 PET C3 CTL2 -0.050000 12.0110 0 43406 HP 7 PET H31 HAL2 0.090000 1.0080 0 43407 HP 7 PET H32 HAL2 0.090000 1.0080 0 43408 HP 7 PET CZ CAP 0.100000 12.0110 0 43409 HP 7 PET C2 CL 0.630000 12.0110 0 43410 HP 7 PET O21 OBL -0.520000 15.9990 0 43411 HP 7 PET O22 OSL -0.340000 15.9990 0 43412 HP 7 PET C4 CTL2 -0.050000 12.0110 0 43413 HP 7 PET H41 HAL2 0.090000 1.0080 0 43414 HP 7 PET H42 HAL2 0.090000 1.0080 0 43415 HP 8 PET CD1 CAP -0.115000 12.0110 0 43416 HP 8 PET HD1 HP 0.115000 1.0080 0 43417 HP 8 PET CE1 CAP -0.115000 12.0110 0 43418 HP 8 PET HE1 HP 0.115000 1.0080 0 43419 HP 8 PET CD2 CAP -0.115000 12.0110 0 43420 HP 8 PET HD2 HP 0.115000 1.0080 0 43421 HP 8 PET CE2 CAP -0.115000 12.0110 0 43422 HP 8 PET HE2 HP 0.115000 1.0080 0 43423 HP 8 PET CG CAP 0.100000 12.0110 0 43424 HP 8 PET C1 CL 0.630000 12.0110 0 43425 HP 8 PET O11 OBL -0.520000 15.9990 0 43426 HP 8 PET O12 OSL -0.340000 15.9990 0 43427 HP 8 PET C3 CTL2 -0.050000 12.0110 0 43428 HP 8 PET H31 HAL2 0.090000 1.0080 0 43429 HP 8 PET H32 HAL2 0.090000 1.0080 0 43430 HP 8 PET CZ CAP 0.100000 12.0110 0 43431 HP 8 PET C2 CL 0.630000 12.0110 0 43432 HP 8 PET O21 OBL -0.520000 15.9990 0 43433 HP 8 PET O22 OSL -0.340000 15.9990 0 43434 HP 8 PET C4 CTL2 -0.050000 12.0110 0 43435 HP 8 PET H41 HAL2 0.090000 1.0080 0 43436 HP 8 PET H42 HAL2 0.090000 1.0080 0 43437 HP 9 PET C1 CD 0.750000 12.0110 0 43438 HP 9 PET O11 OB -0.550000 15.9990 0 43439 HP 9 PET O12 OH1 -0.610000 15.9990 0 43440 HP 9 PET CG CAP -0.030000 12.0110 0 43441 HP 9 PET H12 H 0.440000 1.0080 0 43442 HP 9 PET CD1 CAP -0.115000 12.0110 0 43443 HP 9 PET HD1 HP 0.115000 1.0080 0 43444 HP 9 PET CE1 CAP -0.115000 12.0110 0 43445 HP 9 PET HE1 HP 0.115000 1.0080 0 43446 HP 9 PET CD2 CAP -0.115000 12.0110 0 43447 HP 9 PET HD2 HP 0.115000 1.0080 0 43448 HP 9 PET CE2 CAP -0.115000 12.0110 0 43449 HP 9 PET HE2 HP 0.115000 1.0080 0 43450 HP 9 PET CZ CAP 0.100000 12.0110 0 43451 HP 9 PET C2 CL 0.630000 12.0110 0 43452 HP 9 PET O21 OBL -0.520000 15.9990 0 43453 HP 9 PET O22 OSL -0.340000 15.9990 0 43454 HP 9 PET C4 CTL2 -0.050000 12.0110 0 43455 HP 9 PET H41 HAL2 0.090000 1.0080 0 43456 HP 9 PET H42 HAL2 0.090000 1.0080 0 43457 HQ 1 PET C2 CD 0.750000 12.0110 0 43458 HQ 1 PET O21 OB -0.550000 15.9990 0 43459 HQ 1 PET O22 OH1 -0.610000 15.9990 0 43460 HQ 1 PET CZ CAP -0.030000 12.0110 0 43461 HQ 1 PET H22 H 0.440000 1.0080 0 43462 HQ 1 PET CD1 CAP -0.115000 12.0110 0 43463 HQ 1 PET HD1 HP 0.115000 1.0080 0 43464 HQ 1 PET CE1 CAP -0.115000 12.0110 0 43465 HQ 1 PET HE1 HP 0.115000 1.0080 0 43466 HQ 1 PET CD2 CAP -0.115000 12.0110 0 43467 HQ 1 PET HD2 HP 0.115000 1.0080 0 43468 HQ 1 PET CE2 CAP -0.115000 12.0110 0 43469 HQ 1 PET HE2 HP 0.115000 1.0080 0 43470 HQ 1 PET CG CAP 0.100000 12.0110 0 43471 HQ 1 PET C1 CL 0.630000 12.0110 0 43472 HQ 1 PET O11 OBL -0.520000 15.9990 0 43473 HQ 1 PET O12 OSL -0.340000 15.9990 0 43474 HQ 1 PET C3 CTL2 -0.050000 12.0110 0 43475 HQ 1 PET H31 HAL2 0.090000 1.0080 0 43476 HQ 1 PET H32 HAL2 0.090000 1.0080 0 43477 HQ 2 PET CD1 CAP -0.115000 12.0110 0 43478 HQ 2 PET HD1 HP 0.115000 1.0080 0 43479 HQ 2 PET CE1 CAP -0.115000 12.0110 0 43480 HQ 2 PET HE1 HP 0.115000 1.0080 0 43481 HQ 2 PET CD2 CAP -0.115000 12.0110 0 43482 HQ 2 PET HD2 HP 0.115000 1.0080 0 43483 HQ 2 PET CE2 CAP -0.115000 12.0110 0 43484 HQ 2 PET HE2 HP 0.115000 1.0080 0 43485 HQ 2 PET CG CAP 0.100000 12.0110 0 43486 HQ 2 PET C1 CL 0.630000 12.0110 0 43487 HQ 2 PET O11 OBL -0.520000 15.9990 0 43488 HQ 2 PET O12 OSL -0.340000 15.9990 0 43489 HQ 2 PET C3 CTL2 -0.050000 12.0110 0 43490 HQ 2 PET H31 HAL2 0.090000 1.0080 0 43491 HQ 2 PET H32 HAL2 0.090000 1.0080 0 43492 HQ 2 PET CZ CAP 0.100000 12.0110 0 43493 HQ 2 PET C2 CL 0.630000 12.0110 0 43494 HQ 2 PET O21 OBL -0.520000 15.9990 0 43495 HQ 2 PET O22 OSL -0.340000 15.9990 0 43496 HQ 2 PET C4 CTL2 -0.050000 12.0110 0 43497 HQ 2 PET H41 HAL2 0.090000 1.0080 0 43498 HQ 2 PET H42 HAL2 0.090000 1.0080 0 43499 HQ 3 PET CD1 CAP -0.115000 12.0110 0 43500 HQ 3 PET HD1 HP 0.115000 1.0080 0 43501 HQ 3 PET CE1 CAP -0.115000 12.0110 0 43502 HQ 3 PET HE1 HP 0.115000 1.0080 0 43503 HQ 3 PET CD2 CAP -0.115000 12.0110 0 43504 HQ 3 PET HD2 HP 0.115000 1.0080 0 43505 HQ 3 PET CE2 CAP -0.115000 12.0110 0 43506 HQ 3 PET HE2 HP 0.115000 1.0080 0 43507 HQ 3 PET CG CAP 0.100000 12.0110 0 43508 HQ 3 PET C1 CL 0.630000 12.0110 0 43509 HQ 3 PET O11 OBL -0.520000 15.9990 0 43510 HQ 3 PET O12 OSL -0.340000 15.9990 0 43511 HQ 3 PET C3 CTL2 -0.050000 12.0110 0 43512 HQ 3 PET H31 HAL2 0.090000 1.0080 0 43513 HQ 3 PET H32 HAL2 0.090000 1.0080 0 43514 HQ 3 PET CZ CAP 0.100000 12.0110 0 43515 HQ 3 PET C2 CL 0.630000 12.0110 0 43516 HQ 3 PET O21 OBL -0.520000 15.9990 0 43517 HQ 3 PET O22 OSL -0.340000 15.9990 0 43518 HQ 3 PET C4 CTL2 -0.050000 12.0110 0 43519 HQ 3 PET H41 HAL2 0.090000 1.0080 0 43520 HQ 3 PET H42 HAL2 0.090000 1.0080 0 43521 HQ 4 PET CD1 CAP -0.115000 12.0110 0 43522 HQ 4 PET HD1 HP 0.115000 1.0080 0 43523 HQ 4 PET CE1 CAP -0.115000 12.0110 0 43524 HQ 4 PET HE1 HP 0.115000 1.0080 0 43525 HQ 4 PET CD2 CAP -0.115000 12.0110 0 43526 HQ 4 PET HD2 HP 0.115000 1.0080 0 43527 HQ 4 PET CE2 CAP -0.115000 12.0110 0 43528 HQ 4 PET HE2 HP 0.115000 1.0080 0 43529 HQ 4 PET CG CAP 0.100000 12.0110 0 43530 HQ 4 PET C1 CL 0.630000 12.0110 0 43531 HQ 4 PET O11 OBL -0.520000 15.9990 0 43532 HQ 4 PET O12 OSL -0.340000 15.9990 0 43533 HQ 4 PET C3 CTL2 -0.050000 12.0110 0 43534 HQ 4 PET H31 HAL2 0.090000 1.0080 0 43535 HQ 4 PET H32 HAL2 0.090000 1.0080 0 43536 HQ 4 PET CZ CAP 0.100000 12.0110 0 43537 HQ 4 PET C2 CL 0.630000 12.0110 0 43538 HQ 4 PET O21 OBL -0.520000 15.9990 0 43539 HQ 4 PET O22 OSL -0.340000 15.9990 0 43540 HQ 4 PET C4 CTL2 -0.050000 12.0110 0 43541 HQ 4 PET H41 HAL2 0.090000 1.0080 0 43542 HQ 4 PET H42 HAL2 0.090000 1.0080 0 43543 HQ 5 PET CD1 CAP -0.115000 12.0110 0 43544 HQ 5 PET HD1 HP 0.115000 1.0080 0 43545 HQ 5 PET CE1 CAP -0.115000 12.0110 0 43546 HQ 5 PET HE1 HP 0.115000 1.0080 0 43547 HQ 5 PET CD2 CAP -0.115000 12.0110 0 43548 HQ 5 PET HD2 HP 0.115000 1.0080 0 43549 HQ 5 PET CE2 CAP -0.115000 12.0110 0 43550 HQ 5 PET HE2 HP 0.115000 1.0080 0 43551 HQ 5 PET CG CAP 0.100000 12.0110 0 43552 HQ 5 PET C1 CL 0.630000 12.0110 0 43553 HQ 5 PET O11 OBL -0.520000 15.9990 0 43554 HQ 5 PET O12 OSL -0.340000 15.9990 0 43555 HQ 5 PET C3 CTL2 -0.050000 12.0110 0 43556 HQ 5 PET H31 HAL2 0.090000 1.0080 0 43557 HQ 5 PET H32 HAL2 0.090000 1.0080 0 43558 HQ 5 PET CZ CAP 0.100000 12.0110 0 43559 HQ 5 PET C2 CL 0.630000 12.0110 0 43560 HQ 5 PET O21 OBL -0.520000 15.9990 0 43561 HQ 5 PET O22 OSL -0.340000 15.9990 0 43562 HQ 5 PET C4 CTL2 -0.050000 12.0110 0 43563 HQ 5 PET H41 HAL2 0.090000 1.0080 0 43564 HQ 5 PET H42 HAL2 0.090000 1.0080 0 43565 HQ 6 PET CD1 CAP -0.115000 12.0110 0 43566 HQ 6 PET HD1 HP 0.115000 1.0080 0 43567 HQ 6 PET CE1 CAP -0.115000 12.0110 0 43568 HQ 6 PET HE1 HP 0.115000 1.0080 0 43569 HQ 6 PET CD2 CAP -0.115000 12.0110 0 43570 HQ 6 PET HD2 HP 0.115000 1.0080 0 43571 HQ 6 PET CE2 CAP -0.115000 12.0110 0 43572 HQ 6 PET HE2 HP 0.115000 1.0080 0 43573 HQ 6 PET CG CAP 0.100000 12.0110 0 43574 HQ 6 PET C1 CL 0.630000 12.0110 0 43575 HQ 6 PET O11 OBL -0.520000 15.9990 0 43576 HQ 6 PET O12 OSL -0.340000 15.9990 0 43577 HQ 6 PET C3 CTL2 -0.050000 12.0110 0 43578 HQ 6 PET H31 HAL2 0.090000 1.0080 0 43579 HQ 6 PET H32 HAL2 0.090000 1.0080 0 43580 HQ 6 PET CZ CAP 0.100000 12.0110 0 43581 HQ 6 PET C2 CL 0.630000 12.0110 0 43582 HQ 6 PET O21 OBL -0.520000 15.9990 0 43583 HQ 6 PET O22 OSL -0.340000 15.9990 0 43584 HQ 6 PET C4 CTL2 -0.050000 12.0110 0 43585 HQ 6 PET H41 HAL2 0.090000 1.0080 0 43586 HQ 6 PET H42 HAL2 0.090000 1.0080 0 43587 HQ 7 PET CD1 CAP -0.115000 12.0110 0 43588 HQ 7 PET HD1 HP 0.115000 1.0080 0 43589 HQ 7 PET CE1 CAP -0.115000 12.0110 0 43590 HQ 7 PET HE1 HP 0.115000 1.0080 0 43591 HQ 7 PET CD2 CAP -0.115000 12.0110 0 43592 HQ 7 PET HD2 HP 0.115000 1.0080 0 43593 HQ 7 PET CE2 CAP -0.115000 12.0110 0 43594 HQ 7 PET HE2 HP 0.115000 1.0080 0 43595 HQ 7 PET CG CAP 0.100000 12.0110 0 43596 HQ 7 PET C1 CL 0.630000 12.0110 0 43597 HQ 7 PET O11 OBL -0.520000 15.9990 0 43598 HQ 7 PET O12 OSL -0.340000 15.9990 0 43599 HQ 7 PET C3 CTL2 -0.050000 12.0110 0 43600 HQ 7 PET H31 HAL2 0.090000 1.0080 0 43601 HQ 7 PET H32 HAL2 0.090000 1.0080 0 43602 HQ 7 PET CZ CAP 0.100000 12.0110 0 43603 HQ 7 PET C2 CL 0.630000 12.0110 0 43604 HQ 7 PET O21 OBL -0.520000 15.9990 0 43605 HQ 7 PET O22 OSL -0.340000 15.9990 0 43606 HQ 7 PET C4 CTL2 -0.050000 12.0110 0 43607 HQ 7 PET H41 HAL2 0.090000 1.0080 0 43608 HQ 7 PET H42 HAL2 0.090000 1.0080 0 43609 HQ 8 PET CD1 CAP -0.115000 12.0110 0 43610 HQ 8 PET HD1 HP 0.115000 1.0080 0 43611 HQ 8 PET CE1 CAP -0.115000 12.0110 0 43612 HQ 8 PET HE1 HP 0.115000 1.0080 0 43613 HQ 8 PET CD2 CAP -0.115000 12.0110 0 43614 HQ 8 PET HD2 HP 0.115000 1.0080 0 43615 HQ 8 PET CE2 CAP -0.115000 12.0110 0 43616 HQ 8 PET HE2 HP 0.115000 1.0080 0 43617 HQ 8 PET CG CAP 0.100000 12.0110 0 43618 HQ 8 PET C1 CL 0.630000 12.0110 0 43619 HQ 8 PET O11 OBL -0.520000 15.9990 0 43620 HQ 8 PET O12 OSL -0.340000 15.9990 0 43621 HQ 8 PET C3 CTL2 -0.050000 12.0110 0 43622 HQ 8 PET H31 HAL2 0.090000 1.0080 0 43623 HQ 8 PET H32 HAL2 0.090000 1.0080 0 43624 HQ 8 PET CZ CAP 0.100000 12.0110 0 43625 HQ 8 PET C2 CL 0.630000 12.0110 0 43626 HQ 8 PET O21 OBL -0.520000 15.9990 0 43627 HQ 8 PET O22 OSL -0.340000 15.9990 0 43628 HQ 8 PET C4 CTL2 -0.050000 12.0110 0 43629 HQ 8 PET H41 HAL2 0.090000 1.0080 0 43630 HQ 8 PET H42 HAL2 0.090000 1.0080 0 43631 HQ 9 PET C1 CD 0.750000 12.0110 0 43632 HQ 9 PET O11 OB -0.550000 15.9990 0 43633 HQ 9 PET O12 OH1 -0.610000 15.9990 0 43634 HQ 9 PET CG CAP -0.030000 12.0110 0 43635 HQ 9 PET H12 H 0.440000 1.0080 0 43636 HQ 9 PET CD1 CAP -0.115000 12.0110 0 43637 HQ 9 PET HD1 HP 0.115000 1.0080 0 43638 HQ 9 PET CE1 CAP -0.115000 12.0110 0 43639 HQ 9 PET HE1 HP 0.115000 1.0080 0 43640 HQ 9 PET CD2 CAP -0.115000 12.0110 0 43641 HQ 9 PET HD2 HP 0.115000 1.0080 0 43642 HQ 9 PET CE2 CAP -0.115000 12.0110 0 43643 HQ 9 PET HE2 HP 0.115000 1.0080 0 43644 HQ 9 PET CZ CAP 0.100000 12.0110 0 43645 HQ 9 PET C2 CL 0.630000 12.0110 0 43646 HQ 9 PET O21 OBL -0.520000 15.9990 0 43647 HQ 9 PET O22 OSL -0.340000 15.9990 0 43648 HQ 9 PET C4 CTL2 -0.050000 12.0110 0 43649 HQ 9 PET H41 HAL2 0.090000 1.0080 0 43650 HQ 9 PET H42 HAL2 0.090000 1.0080 0 43651 HR 1 PET C2 CD 0.750000 12.0110 0 43652 HR 1 PET O21 OB -0.550000 15.9990 0 43653 HR 1 PET O22 OH1 -0.610000 15.9990 0 43654 HR 1 PET CZ CAP -0.030000 12.0110 0 43655 HR 1 PET H22 H 0.440000 1.0080 0 43656 HR 1 PET CD1 CAP -0.115000 12.0110 0 43657 HR 1 PET HD1 HP 0.115000 1.0080 0 43658 HR 1 PET CE1 CAP -0.115000 12.0110 0 43659 HR 1 PET HE1 HP 0.115000 1.0080 0 43660 HR 1 PET CD2 CAP -0.115000 12.0110 0 43661 HR 1 PET HD2 HP 0.115000 1.0080 0 43662 HR 1 PET CE2 CAP -0.115000 12.0110 0 43663 HR 1 PET HE2 HP 0.115000 1.0080 0 43664 HR 1 PET CG CAP 0.100000 12.0110 0 43665 HR 1 PET C1 CL 0.630000 12.0110 0 43666 HR 1 PET O11 OBL -0.520000 15.9990 0 43667 HR 1 PET O12 OSL -0.340000 15.9990 0 43668 HR 1 PET C3 CTL2 -0.050000 12.0110 0 43669 HR 1 PET H31 HAL2 0.090000 1.0080 0 43670 HR 1 PET H32 HAL2 0.090000 1.0080 0 43671 HR 2 PET CD1 CAP -0.115000 12.0110 0 43672 HR 2 PET HD1 HP 0.115000 1.0080 0 43673 HR 2 PET CE1 CAP -0.115000 12.0110 0 43674 HR 2 PET HE1 HP 0.115000 1.0080 0 43675 HR 2 PET CD2 CAP -0.115000 12.0110 0 43676 HR 2 PET HD2 HP 0.115000 1.0080 0 43677 HR 2 PET CE2 CAP -0.115000 12.0110 0 43678 HR 2 PET HE2 HP 0.115000 1.0080 0 43679 HR 2 PET CG CAP 0.100000 12.0110 0 43680 HR 2 PET C1 CL 0.630000 12.0110 0 43681 HR 2 PET O11 OBL -0.520000 15.9990 0 43682 HR 2 PET O12 OSL -0.340000 15.9990 0 43683 HR 2 PET C3 CTL2 -0.050000 12.0110 0 43684 HR 2 PET H31 HAL2 0.090000 1.0080 0 43685 HR 2 PET H32 HAL2 0.090000 1.0080 0 43686 HR 2 PET CZ CAP 0.100000 12.0110 0 43687 HR 2 PET C2 CL 0.630000 12.0110 0 43688 HR 2 PET O21 OBL -0.520000 15.9990 0 43689 HR 2 PET O22 OSL -0.340000 15.9990 0 43690 HR 2 PET C4 CTL2 -0.050000 12.0110 0 43691 HR 2 PET H41 HAL2 0.090000 1.0080 0 43692 HR 2 PET H42 HAL2 0.090000 1.0080 0 43693 HR 3 PET CD1 CAP -0.115000 12.0110 0 43694 HR 3 PET HD1 HP 0.115000 1.0080 0 43695 HR 3 PET CE1 CAP -0.115000 12.0110 0 43696 HR 3 PET HE1 HP 0.115000 1.0080 0 43697 HR 3 PET CD2 CAP -0.115000 12.0110 0 43698 HR 3 PET HD2 HP 0.115000 1.0080 0 43699 HR 3 PET CE2 CAP -0.115000 12.0110 0 43700 HR 3 PET HE2 HP 0.115000 1.0080 0 43701 HR 3 PET CG CAP 0.100000 12.0110 0 43702 HR 3 PET C1 CL 0.630000 12.0110 0 43703 HR 3 PET O11 OBL -0.520000 15.9990 0 43704 HR 3 PET O12 OSL -0.340000 15.9990 0 43705 HR 3 PET C3 CTL2 -0.050000 12.0110 0 43706 HR 3 PET H31 HAL2 0.090000 1.0080 0 43707 HR 3 PET H32 HAL2 0.090000 1.0080 0 43708 HR 3 PET CZ CAP 0.100000 12.0110 0 43709 HR 3 PET C2 CL 0.630000 12.0110 0 43710 HR 3 PET O21 OBL -0.520000 15.9990 0 43711 HR 3 PET O22 OSL -0.340000 15.9990 0 43712 HR 3 PET C4 CTL2 -0.050000 12.0110 0 43713 HR 3 PET H41 HAL2 0.090000 1.0080 0 43714 HR 3 PET H42 HAL2 0.090000 1.0080 0 43715 HR 4 PET CD1 CAP -0.115000 12.0110 0 43716 HR 4 PET HD1 HP 0.115000 1.0080 0 43717 HR 4 PET CE1 CAP -0.115000 12.0110 0 43718 HR 4 PET HE1 HP 0.115000 1.0080 0 43719 HR 4 PET CD2 CAP -0.115000 12.0110 0 43720 HR 4 PET HD2 HP 0.115000 1.0080 0 43721 HR 4 PET CE2 CAP -0.115000 12.0110 0 43722 HR 4 PET HE2 HP 0.115000 1.0080 0 43723 HR 4 PET CG CAP 0.100000 12.0110 0 43724 HR 4 PET C1 CL 0.630000 12.0110 0 43725 HR 4 PET O11 OBL -0.520000 15.9990 0 43726 HR 4 PET O12 OSL -0.340000 15.9990 0 43727 HR 4 PET C3 CTL2 -0.050000 12.0110 0 43728 HR 4 PET H31 HAL2 0.090000 1.0080 0 43729 HR 4 PET H32 HAL2 0.090000 1.0080 0 43730 HR 4 PET CZ CAP 0.100000 12.0110 0 43731 HR 4 PET C2 CL 0.630000 12.0110 0 43732 HR 4 PET O21 OBL -0.520000 15.9990 0 43733 HR 4 PET O22 OSL -0.340000 15.9990 0 43734 HR 4 PET C4 CTL2 -0.050000 12.0110 0 43735 HR 4 PET H41 HAL2 0.090000 1.0080 0 43736 HR 4 PET H42 HAL2 0.090000 1.0080 0 43737 HR 5 PET CD1 CAP -0.115000 12.0110 0 43738 HR 5 PET HD1 HP 0.115000 1.0080 0 43739 HR 5 PET CE1 CAP -0.115000 12.0110 0 43740 HR 5 PET HE1 HP 0.115000 1.0080 0 43741 HR 5 PET CD2 CAP -0.115000 12.0110 0 43742 HR 5 PET HD2 HP 0.115000 1.0080 0 43743 HR 5 PET CE2 CAP -0.115000 12.0110 0 43744 HR 5 PET HE2 HP 0.115000 1.0080 0 43745 HR 5 PET CG CAP 0.100000 12.0110 0 43746 HR 5 PET C1 CL 0.630000 12.0110 0 43747 HR 5 PET O11 OBL -0.520000 15.9990 0 43748 HR 5 PET O12 OSL -0.340000 15.9990 0 43749 HR 5 PET C3 CTL2 -0.050000 12.0110 0 43750 HR 5 PET H31 HAL2 0.090000 1.0080 0 43751 HR 5 PET H32 HAL2 0.090000 1.0080 0 43752 HR 5 PET CZ CAP 0.100000 12.0110 0 43753 HR 5 PET C2 CL 0.630000 12.0110 0 43754 HR 5 PET O21 OBL -0.520000 15.9990 0 43755 HR 5 PET O22 OSL -0.340000 15.9990 0 43756 HR 5 PET C4 CTL2 -0.050000 12.0110 0 43757 HR 5 PET H41 HAL2 0.090000 1.0080 0 43758 HR 5 PET H42 HAL2 0.090000 1.0080 0 43759 HR 6 PET CD1 CAP -0.115000 12.0110 0 43760 HR 6 PET HD1 HP 0.115000 1.0080 0 43761 HR 6 PET CE1 CAP -0.115000 12.0110 0 43762 HR 6 PET HE1 HP 0.115000 1.0080 0 43763 HR 6 PET CD2 CAP -0.115000 12.0110 0 43764 HR 6 PET HD2 HP 0.115000 1.0080 0 43765 HR 6 PET CE2 CAP -0.115000 12.0110 0 43766 HR 6 PET HE2 HP 0.115000 1.0080 0 43767 HR 6 PET CG CAP 0.100000 12.0110 0 43768 HR 6 PET C1 CL 0.630000 12.0110 0 43769 HR 6 PET O11 OBL -0.520000 15.9990 0 43770 HR 6 PET O12 OSL -0.340000 15.9990 0 43771 HR 6 PET C3 CTL2 -0.050000 12.0110 0 43772 HR 6 PET H31 HAL2 0.090000 1.0080 0 43773 HR 6 PET H32 HAL2 0.090000 1.0080 0 43774 HR 6 PET CZ CAP 0.100000 12.0110 0 43775 HR 6 PET C2 CL 0.630000 12.0110 0 43776 HR 6 PET O21 OBL -0.520000 15.9990 0 43777 HR 6 PET O22 OSL -0.340000 15.9990 0 43778 HR 6 PET C4 CTL2 -0.050000 12.0110 0 43779 HR 6 PET H41 HAL2 0.090000 1.0080 0 43780 HR 6 PET H42 HAL2 0.090000 1.0080 0 43781 HR 7 PET CD1 CAP -0.115000 12.0110 0 43782 HR 7 PET HD1 HP 0.115000 1.0080 0 43783 HR 7 PET CE1 CAP -0.115000 12.0110 0 43784 HR 7 PET HE1 HP 0.115000 1.0080 0 43785 HR 7 PET CD2 CAP -0.115000 12.0110 0 43786 HR 7 PET HD2 HP 0.115000 1.0080 0 43787 HR 7 PET CE2 CAP -0.115000 12.0110 0 43788 HR 7 PET HE2 HP 0.115000 1.0080 0 43789 HR 7 PET CG CAP 0.100000 12.0110 0 43790 HR 7 PET C1 CL 0.630000 12.0110 0 43791 HR 7 PET O11 OBL -0.520000 15.9990 0 43792 HR 7 PET O12 OSL -0.340000 15.9990 0 43793 HR 7 PET C3 CTL2 -0.050000 12.0110 0 43794 HR 7 PET H31 HAL2 0.090000 1.0080 0 43795 HR 7 PET H32 HAL2 0.090000 1.0080 0 43796 HR 7 PET CZ CAP 0.100000 12.0110 0 43797 HR 7 PET C2 CL 0.630000 12.0110 0 43798 HR 7 PET O21 OBL -0.520000 15.9990 0 43799 HR 7 PET O22 OSL -0.340000 15.9990 0 43800 HR 7 PET C4 CTL2 -0.050000 12.0110 0 43801 HR 7 PET H41 HAL2 0.090000 1.0080 0 43802 HR 7 PET H42 HAL2 0.090000 1.0080 0 43803 HR 8 PET CD1 CAP -0.115000 12.0110 0 43804 HR 8 PET HD1 HP 0.115000 1.0080 0 43805 HR 8 PET CE1 CAP -0.115000 12.0110 0 43806 HR 8 PET HE1 HP 0.115000 1.0080 0 43807 HR 8 PET CD2 CAP -0.115000 12.0110 0 43808 HR 8 PET HD2 HP 0.115000 1.0080 0 43809 HR 8 PET CE2 CAP -0.115000 12.0110 0 43810 HR 8 PET HE2 HP 0.115000 1.0080 0 43811 HR 8 PET CG CAP 0.100000 12.0110 0 43812 HR 8 PET C1 CL 0.630000 12.0110 0 43813 HR 8 PET O11 OBL -0.520000 15.9990 0 43814 HR 8 PET O12 OSL -0.340000 15.9990 0 43815 HR 8 PET C3 CTL2 -0.050000 12.0110 0 43816 HR 8 PET H31 HAL2 0.090000 1.0080 0 43817 HR 8 PET H32 HAL2 0.090000 1.0080 0 43818 HR 8 PET CZ CAP 0.100000 12.0110 0 43819 HR 8 PET C2 CL 0.630000 12.0110 0 43820 HR 8 PET O21 OBL -0.520000 15.9990 0 43821 HR 8 PET O22 OSL -0.340000 15.9990 0 43822 HR 8 PET C4 CTL2 -0.050000 12.0110 0 43823 HR 8 PET H41 HAL2 0.090000 1.0080 0 43824 HR 8 PET H42 HAL2 0.090000 1.0080 0 43825 HR 9 PET C1 CD 0.750000 12.0110 0 43826 HR 9 PET O11 OB -0.550000 15.9990 0 43827 HR 9 PET O12 OH1 -0.610000 15.9990 0 43828 HR 9 PET CG CAP -0.030000 12.0110 0 43829 HR 9 PET H12 H 0.440000 1.0080 0 43830 HR 9 PET CD1 CAP -0.115000 12.0110 0 43831 HR 9 PET HD1 HP 0.115000 1.0080 0 43832 HR 9 PET CE1 CAP -0.115000 12.0110 0 43833 HR 9 PET HE1 HP 0.115000 1.0080 0 43834 HR 9 PET CD2 CAP -0.115000 12.0110 0 43835 HR 9 PET HD2 HP 0.115000 1.0080 0 43836 HR 9 PET CE2 CAP -0.115000 12.0110 0 43837 HR 9 PET HE2 HP 0.115000 1.0080 0 43838 HR 9 PET CZ CAP 0.100000 12.0110 0 43839 HR 9 PET C2 CL 0.630000 12.0110 0 43840 HR 9 PET O21 OBL -0.520000 15.9990 0 43841 HR 9 PET O22 OSL -0.340000 15.9990 0 43842 HR 9 PET C4 CTL2 -0.050000 12.0110 0 43843 HR 9 PET H41 HAL2 0.090000 1.0080 0 43844 HR 9 PET H42 HAL2 0.090000 1.0080 0 43845 HS 1 PET C2 CD 0.750000 12.0110 0 43846 HS 1 PET O21 OB -0.550000 15.9990 0 43847 HS 1 PET O22 OH1 -0.610000 15.9990 0 43848 HS 1 PET CZ CAP -0.030000 12.0110 0 43849 HS 1 PET H22 H 0.440000 1.0080 0 43850 HS 1 PET CD1 CAP -0.115000 12.0110 0 43851 HS 1 PET HD1 HP 0.115000 1.0080 0 43852 HS 1 PET CE1 CAP -0.115000 12.0110 0 43853 HS 1 PET HE1 HP 0.115000 1.0080 0 43854 HS 1 PET CD2 CAP -0.115000 12.0110 0 43855 HS 1 PET HD2 HP 0.115000 1.0080 0 43856 HS 1 PET CE2 CAP -0.115000 12.0110 0 43857 HS 1 PET HE2 HP 0.115000 1.0080 0 43858 HS 1 PET CG CAP 0.100000 12.0110 0 43859 HS 1 PET C1 CL 0.630000 12.0110 0 43860 HS 1 PET O11 OBL -0.520000 15.9990 0 43861 HS 1 PET O12 OSL -0.340000 15.9990 0 43862 HS 1 PET C3 CTL2 -0.050000 12.0110 0 43863 HS 1 PET H31 HAL2 0.090000 1.0080 0 43864 HS 1 PET H32 HAL2 0.090000 1.0080 0 43865 HS 2 PET CD1 CAP -0.115000 12.0110 0 43866 HS 2 PET HD1 HP 0.115000 1.0080 0 43867 HS 2 PET CE1 CAP -0.115000 12.0110 0 43868 HS 2 PET HE1 HP 0.115000 1.0080 0 43869 HS 2 PET CD2 CAP -0.115000 12.0110 0 43870 HS 2 PET HD2 HP 0.115000 1.0080 0 43871 HS 2 PET CE2 CAP -0.115000 12.0110 0 43872 HS 2 PET HE2 HP 0.115000 1.0080 0 43873 HS 2 PET CG CAP 0.100000 12.0110 0 43874 HS 2 PET C1 CL 0.630000 12.0110 0 43875 HS 2 PET O11 OBL -0.520000 15.9990 0 43876 HS 2 PET O12 OSL -0.340000 15.9990 0 43877 HS 2 PET C3 CTL2 -0.050000 12.0110 0 43878 HS 2 PET H31 HAL2 0.090000 1.0080 0 43879 HS 2 PET H32 HAL2 0.090000 1.0080 0 43880 HS 2 PET CZ CAP 0.100000 12.0110 0 43881 HS 2 PET C2 CL 0.630000 12.0110 0 43882 HS 2 PET O21 OBL -0.520000 15.9990 0 43883 HS 2 PET O22 OSL -0.340000 15.9990 0 43884 HS 2 PET C4 CTL2 -0.050000 12.0110 0 43885 HS 2 PET H41 HAL2 0.090000 1.0080 0 43886 HS 2 PET H42 HAL2 0.090000 1.0080 0 43887 HS 3 PET CD1 CAP -0.115000 12.0110 0 43888 HS 3 PET HD1 HP 0.115000 1.0080 0 43889 HS 3 PET CE1 CAP -0.115000 12.0110 0 43890 HS 3 PET HE1 HP 0.115000 1.0080 0 43891 HS 3 PET CD2 CAP -0.115000 12.0110 0 43892 HS 3 PET HD2 HP 0.115000 1.0080 0 43893 HS 3 PET CE2 CAP -0.115000 12.0110 0 43894 HS 3 PET HE2 HP 0.115000 1.0080 0 43895 HS 3 PET CG CAP 0.100000 12.0110 0 43896 HS 3 PET C1 CL 0.630000 12.0110 0 43897 HS 3 PET O11 OBL -0.520000 15.9990 0 43898 HS 3 PET O12 OSL -0.340000 15.9990 0 43899 HS 3 PET C3 CTL2 -0.050000 12.0110 0 43900 HS 3 PET H31 HAL2 0.090000 1.0080 0 43901 HS 3 PET H32 HAL2 0.090000 1.0080 0 43902 HS 3 PET CZ CAP 0.100000 12.0110 0 43903 HS 3 PET C2 CL 0.630000 12.0110 0 43904 HS 3 PET O21 OBL -0.520000 15.9990 0 43905 HS 3 PET O22 OSL -0.340000 15.9990 0 43906 HS 3 PET C4 CTL2 -0.050000 12.0110 0 43907 HS 3 PET H41 HAL2 0.090000 1.0080 0 43908 HS 3 PET H42 HAL2 0.090000 1.0080 0 43909 HS 4 PET CD1 CAP -0.115000 12.0110 0 43910 HS 4 PET HD1 HP 0.115000 1.0080 0 43911 HS 4 PET CE1 CAP -0.115000 12.0110 0 43912 HS 4 PET HE1 HP 0.115000 1.0080 0 43913 HS 4 PET CD2 CAP -0.115000 12.0110 0 43914 HS 4 PET HD2 HP 0.115000 1.0080 0 43915 HS 4 PET CE2 CAP -0.115000 12.0110 0 43916 HS 4 PET HE2 HP 0.115000 1.0080 0 43917 HS 4 PET CG CAP 0.100000 12.0110 0 43918 HS 4 PET C1 CL 0.630000 12.0110 0 43919 HS 4 PET O11 OBL -0.520000 15.9990 0 43920 HS 4 PET O12 OSL -0.340000 15.9990 0 43921 HS 4 PET C3 CTL2 -0.050000 12.0110 0 43922 HS 4 PET H31 HAL2 0.090000 1.0080 0 43923 HS 4 PET H32 HAL2 0.090000 1.0080 0 43924 HS 4 PET CZ CAP 0.100000 12.0110 0 43925 HS 4 PET C2 CL 0.630000 12.0110 0 43926 HS 4 PET O21 OBL -0.520000 15.9990 0 43927 HS 4 PET O22 OSL -0.340000 15.9990 0 43928 HS 4 PET C4 CTL2 -0.050000 12.0110 0 43929 HS 4 PET H41 HAL2 0.090000 1.0080 0 43930 HS 4 PET H42 HAL2 0.090000 1.0080 0 43931 HS 5 PET CD1 CAP -0.115000 12.0110 0 43932 HS 5 PET HD1 HP 0.115000 1.0080 0 43933 HS 5 PET CE1 CAP -0.115000 12.0110 0 43934 HS 5 PET HE1 HP 0.115000 1.0080 0 43935 HS 5 PET CD2 CAP -0.115000 12.0110 0 43936 HS 5 PET HD2 HP 0.115000 1.0080 0 43937 HS 5 PET CE2 CAP -0.115000 12.0110 0 43938 HS 5 PET HE2 HP 0.115000 1.0080 0 43939 HS 5 PET CG CAP 0.100000 12.0110 0 43940 HS 5 PET C1 CL 0.630000 12.0110 0 43941 HS 5 PET O11 OBL -0.520000 15.9990 0 43942 HS 5 PET O12 OSL -0.340000 15.9990 0 43943 HS 5 PET C3 CTL2 -0.050000 12.0110 0 43944 HS 5 PET H31 HAL2 0.090000 1.0080 0 43945 HS 5 PET H32 HAL2 0.090000 1.0080 0 43946 HS 5 PET CZ CAP 0.100000 12.0110 0 43947 HS 5 PET C2 CL 0.630000 12.0110 0 43948 HS 5 PET O21 OBL -0.520000 15.9990 0 43949 HS 5 PET O22 OSL -0.340000 15.9990 0 43950 HS 5 PET C4 CTL2 -0.050000 12.0110 0 43951 HS 5 PET H41 HAL2 0.090000 1.0080 0 43952 HS 5 PET H42 HAL2 0.090000 1.0080 0 43953 HS 6 PET CD1 CAP -0.115000 12.0110 0 43954 HS 6 PET HD1 HP 0.115000 1.0080 0 43955 HS 6 PET CE1 CAP -0.115000 12.0110 0 43956 HS 6 PET HE1 HP 0.115000 1.0080 0 43957 HS 6 PET CD2 CAP -0.115000 12.0110 0 43958 HS 6 PET HD2 HP 0.115000 1.0080 0 43959 HS 6 PET CE2 CAP -0.115000 12.0110 0 43960 HS 6 PET HE2 HP 0.115000 1.0080 0 43961 HS 6 PET CG CAP 0.100000 12.0110 0 43962 HS 6 PET C1 CL 0.630000 12.0110 0 43963 HS 6 PET O11 OBL -0.520000 15.9990 0 43964 HS 6 PET O12 OSL -0.340000 15.9990 0 43965 HS 6 PET C3 CTL2 -0.050000 12.0110 0 43966 HS 6 PET H31 HAL2 0.090000 1.0080 0 43967 HS 6 PET H32 HAL2 0.090000 1.0080 0 43968 HS 6 PET CZ CAP 0.100000 12.0110 0 43969 HS 6 PET C2 CL 0.630000 12.0110 0 43970 HS 6 PET O21 OBL -0.520000 15.9990 0 43971 HS 6 PET O22 OSL -0.340000 15.9990 0 43972 HS 6 PET C4 CTL2 -0.050000 12.0110 0 43973 HS 6 PET H41 HAL2 0.090000 1.0080 0 43974 HS 6 PET H42 HAL2 0.090000 1.0080 0 43975 HS 7 PET CD1 CAP -0.115000 12.0110 0 43976 HS 7 PET HD1 HP 0.115000 1.0080 0 43977 HS 7 PET CE1 CAP -0.115000 12.0110 0 43978 HS 7 PET HE1 HP 0.115000 1.0080 0 43979 HS 7 PET CD2 CAP -0.115000 12.0110 0 43980 HS 7 PET HD2 HP 0.115000 1.0080 0 43981 HS 7 PET CE2 CAP -0.115000 12.0110 0 43982 HS 7 PET HE2 HP 0.115000 1.0080 0 43983 HS 7 PET CG CAP 0.100000 12.0110 0 43984 HS 7 PET C1 CL 0.630000 12.0110 0 43985 HS 7 PET O11 OBL -0.520000 15.9990 0 43986 HS 7 PET O12 OSL -0.340000 15.9990 0 43987 HS 7 PET C3 CTL2 -0.050000 12.0110 0 43988 HS 7 PET H31 HAL2 0.090000 1.0080 0 43989 HS 7 PET H32 HAL2 0.090000 1.0080 0 43990 HS 7 PET CZ CAP 0.100000 12.0110 0 43991 HS 7 PET C2 CL 0.630000 12.0110 0 43992 HS 7 PET O21 OBL -0.520000 15.9990 0 43993 HS 7 PET O22 OSL -0.340000 15.9990 0 43994 HS 7 PET C4 CTL2 -0.050000 12.0110 0 43995 HS 7 PET H41 HAL2 0.090000 1.0080 0 43996 HS 7 PET H42 HAL2 0.090000 1.0080 0 43997 HS 8 PET CD1 CAP -0.115000 12.0110 0 43998 HS 8 PET HD1 HP 0.115000 1.0080 0 43999 HS 8 PET CE1 CAP -0.115000 12.0110 0 44000 HS 8 PET HE1 HP 0.115000 1.0080 0 44001 HS 8 PET CD2 CAP -0.115000 12.0110 0 44002 HS 8 PET HD2 HP 0.115000 1.0080 0 44003 HS 8 PET CE2 CAP -0.115000 12.0110 0 44004 HS 8 PET HE2 HP 0.115000 1.0080 0 44005 HS 8 PET CG CAP 0.100000 12.0110 0 44006 HS 8 PET C1 CL 0.630000 12.0110 0 44007 HS 8 PET O11 OBL -0.520000 15.9990 0 44008 HS 8 PET O12 OSL -0.340000 15.9990 0 44009 HS 8 PET C3 CTL2 -0.050000 12.0110 0 44010 HS 8 PET H31 HAL2 0.090000 1.0080 0 44011 HS 8 PET H32 HAL2 0.090000 1.0080 0 44012 HS 8 PET CZ CAP 0.100000 12.0110 0 44013 HS 8 PET C2 CL 0.630000 12.0110 0 44014 HS 8 PET O21 OBL -0.520000 15.9990 0 44015 HS 8 PET O22 OSL -0.340000 15.9990 0 44016 HS 8 PET C4 CTL2 -0.050000 12.0110 0 44017 HS 8 PET H41 HAL2 0.090000 1.0080 0 44018 HS 8 PET H42 HAL2 0.090000 1.0080 0 44019 HS 9 PET C1 CD 0.750000 12.0110 0 44020 HS 9 PET O11 OB -0.550000 15.9990 0 44021 HS 9 PET O12 OH1 -0.610000 15.9990 0 44022 HS 9 PET CG CAP -0.030000 12.0110 0 44023 HS 9 PET H12 H 0.440000 1.0080 0 44024 HS 9 PET CD1 CAP -0.115000 12.0110 0 44025 HS 9 PET HD1 HP 0.115000 1.0080 0 44026 HS 9 PET CE1 CAP -0.115000 12.0110 0 44027 HS 9 PET HE1 HP 0.115000 1.0080 0 44028 HS 9 PET CD2 CAP -0.115000 12.0110 0 44029 HS 9 PET HD2 HP 0.115000 1.0080 0 44030 HS 9 PET CE2 CAP -0.115000 12.0110 0 44031 HS 9 PET HE2 HP 0.115000 1.0080 0 44032 HS 9 PET CZ CAP 0.100000 12.0110 0 44033 HS 9 PET C2 CL 0.630000 12.0110 0 44034 HS 9 PET O21 OBL -0.520000 15.9990 0 44035 HS 9 PET O22 OSL -0.340000 15.9990 0 44036 HS 9 PET C4 CTL2 -0.050000 12.0110 0 44037 HS 9 PET H41 HAL2 0.090000 1.0080 0 44038 HS 9 PET H42 HAL2 0.090000 1.0080 0 44039 HT 1 PET C2 CD 0.750000 12.0110 0 44040 HT 1 PET O21 OB -0.550000 15.9990 0 44041 HT 1 PET O22 OH1 -0.610000 15.9990 0 44042 HT 1 PET CZ CAP -0.030000 12.0110 0 44043 HT 1 PET H22 H 0.440000 1.0080 0 44044 HT 1 PET CD1 CAP -0.115000 12.0110 0 44045 HT 1 PET HD1 HP 0.115000 1.0080 0 44046 HT 1 PET CE1 CAP -0.115000 12.0110 0 44047 HT 1 PET HE1 HP 0.115000 1.0080 0 44048 HT 1 PET CD2 CAP -0.115000 12.0110 0 44049 HT 1 PET HD2 HP 0.115000 1.0080 0 44050 HT 1 PET CE2 CAP -0.115000 12.0110 0 44051 HT 1 PET HE2 HP 0.115000 1.0080 0 44052 HT 1 PET CG CAP 0.100000 12.0110 0 44053 HT 1 PET C1 CL 0.630000 12.0110 0 44054 HT 1 PET O11 OBL -0.520000 15.9990 0 44055 HT 1 PET O12 OSL -0.340000 15.9990 0 44056 HT 1 PET C3 CTL2 -0.050000 12.0110 0 44057 HT 1 PET H31 HAL2 0.090000 1.0080 0 44058 HT 1 PET H32 HAL2 0.090000 1.0080 0 44059 HT 2 PET CD1 CAP -0.115000 12.0110 0 44060 HT 2 PET HD1 HP 0.115000 1.0080 0 44061 HT 2 PET CE1 CAP -0.115000 12.0110 0 44062 HT 2 PET HE1 HP 0.115000 1.0080 0 44063 HT 2 PET CD2 CAP -0.115000 12.0110 0 44064 HT 2 PET HD2 HP 0.115000 1.0080 0 44065 HT 2 PET CE2 CAP -0.115000 12.0110 0 44066 HT 2 PET HE2 HP 0.115000 1.0080 0 44067 HT 2 PET CG CAP 0.100000 12.0110 0 44068 HT 2 PET C1 CL 0.630000 12.0110 0 44069 HT 2 PET O11 OBL -0.520000 15.9990 0 44070 HT 2 PET O12 OSL -0.340000 15.9990 0 44071 HT 2 PET C3 CTL2 -0.050000 12.0110 0 44072 HT 2 PET H31 HAL2 0.090000 1.0080 0 44073 HT 2 PET H32 HAL2 0.090000 1.0080 0 44074 HT 2 PET CZ CAP 0.100000 12.0110 0 44075 HT 2 PET C2 CL 0.630000 12.0110 0 44076 HT 2 PET O21 OBL -0.520000 15.9990 0 44077 HT 2 PET O22 OSL -0.340000 15.9990 0 44078 HT 2 PET C4 CTL2 -0.050000 12.0110 0 44079 HT 2 PET H41 HAL2 0.090000 1.0080 0 44080 HT 2 PET H42 HAL2 0.090000 1.0080 0 44081 HT 3 PET CD1 CAP -0.115000 12.0110 0 44082 HT 3 PET HD1 HP 0.115000 1.0080 0 44083 HT 3 PET CE1 CAP -0.115000 12.0110 0 44084 HT 3 PET HE1 HP 0.115000 1.0080 0 44085 HT 3 PET CD2 CAP -0.115000 12.0110 0 44086 HT 3 PET HD2 HP 0.115000 1.0080 0 44087 HT 3 PET CE2 CAP -0.115000 12.0110 0 44088 HT 3 PET HE2 HP 0.115000 1.0080 0 44089 HT 3 PET CG CAP 0.100000 12.0110 0 44090 HT 3 PET C1 CL 0.630000 12.0110 0 44091 HT 3 PET O11 OBL -0.520000 15.9990 0 44092 HT 3 PET O12 OSL -0.340000 15.9990 0 44093 HT 3 PET C3 CTL2 -0.050000 12.0110 0 44094 HT 3 PET H31 HAL2 0.090000 1.0080 0 44095 HT 3 PET H32 HAL2 0.090000 1.0080 0 44096 HT 3 PET CZ CAP 0.100000 12.0110 0 44097 HT 3 PET C2 CL 0.630000 12.0110 0 44098 HT 3 PET O21 OBL -0.520000 15.9990 0 44099 HT 3 PET O22 OSL -0.340000 15.9990 0 44100 HT 3 PET C4 CTL2 -0.050000 12.0110 0 44101 HT 3 PET H41 HAL2 0.090000 1.0080 0 44102 HT 3 PET H42 HAL2 0.090000 1.0080 0 44103 HT 4 PET CD1 CAP -0.115000 12.0110 0 44104 HT 4 PET HD1 HP 0.115000 1.0080 0 44105 HT 4 PET CE1 CAP -0.115000 12.0110 0 44106 HT 4 PET HE1 HP 0.115000 1.0080 0 44107 HT 4 PET CD2 CAP -0.115000 12.0110 0 44108 HT 4 PET HD2 HP 0.115000 1.0080 0 44109 HT 4 PET CE2 CAP -0.115000 12.0110 0 44110 HT 4 PET HE2 HP 0.115000 1.0080 0 44111 HT 4 PET CG CAP 0.100000 12.0110 0 44112 HT 4 PET C1 CL 0.630000 12.0110 0 44113 HT 4 PET O11 OBL -0.520000 15.9990 0 44114 HT 4 PET O12 OSL -0.340000 15.9990 0 44115 HT 4 PET C3 CTL2 -0.050000 12.0110 0 44116 HT 4 PET H31 HAL2 0.090000 1.0080 0 44117 HT 4 PET H32 HAL2 0.090000 1.0080 0 44118 HT 4 PET CZ CAP 0.100000 12.0110 0 44119 HT 4 PET C2 CL 0.630000 12.0110 0 44120 HT 4 PET O21 OBL -0.520000 15.9990 0 44121 HT 4 PET O22 OSL -0.340000 15.9990 0 44122 HT 4 PET C4 CTL2 -0.050000 12.0110 0 44123 HT 4 PET H41 HAL2 0.090000 1.0080 0 44124 HT 4 PET H42 HAL2 0.090000 1.0080 0 44125 HT 5 PET CD1 CAP -0.115000 12.0110 0 44126 HT 5 PET HD1 HP 0.115000 1.0080 0 44127 HT 5 PET CE1 CAP -0.115000 12.0110 0 44128 HT 5 PET HE1 HP 0.115000 1.0080 0 44129 HT 5 PET CD2 CAP -0.115000 12.0110 0 44130 HT 5 PET HD2 HP 0.115000 1.0080 0 44131 HT 5 PET CE2 CAP -0.115000 12.0110 0 44132 HT 5 PET HE2 HP 0.115000 1.0080 0 44133 HT 5 PET CG CAP 0.100000 12.0110 0 44134 HT 5 PET C1 CL 0.630000 12.0110 0 44135 HT 5 PET O11 OBL -0.520000 15.9990 0 44136 HT 5 PET O12 OSL -0.340000 15.9990 0 44137 HT 5 PET C3 CTL2 -0.050000 12.0110 0 44138 HT 5 PET H31 HAL2 0.090000 1.0080 0 44139 HT 5 PET H32 HAL2 0.090000 1.0080 0 44140 HT 5 PET CZ CAP 0.100000 12.0110 0 44141 HT 5 PET C2 CL 0.630000 12.0110 0 44142 HT 5 PET O21 OBL -0.520000 15.9990 0 44143 HT 5 PET O22 OSL -0.340000 15.9990 0 44144 HT 5 PET C4 CTL2 -0.050000 12.0110 0 44145 HT 5 PET H41 HAL2 0.090000 1.0080 0 44146 HT 5 PET H42 HAL2 0.090000 1.0080 0 44147 HT 6 PET CD1 CAP -0.115000 12.0110 0 44148 HT 6 PET HD1 HP 0.115000 1.0080 0 44149 HT 6 PET CE1 CAP -0.115000 12.0110 0 44150 HT 6 PET HE1 HP 0.115000 1.0080 0 44151 HT 6 PET CD2 CAP -0.115000 12.0110 0 44152 HT 6 PET HD2 HP 0.115000 1.0080 0 44153 HT 6 PET CE2 CAP -0.115000 12.0110 0 44154 HT 6 PET HE2 HP 0.115000 1.0080 0 44155 HT 6 PET CG CAP 0.100000 12.0110 0 44156 HT 6 PET C1 CL 0.630000 12.0110 0 44157 HT 6 PET O11 OBL -0.520000 15.9990 0 44158 HT 6 PET O12 OSL -0.340000 15.9990 0 44159 HT 6 PET C3 CTL2 -0.050000 12.0110 0 44160 HT 6 PET H31 HAL2 0.090000 1.0080 0 44161 HT 6 PET H32 HAL2 0.090000 1.0080 0 44162 HT 6 PET CZ CAP 0.100000 12.0110 0 44163 HT 6 PET C2 CL 0.630000 12.0110 0 44164 HT 6 PET O21 OBL -0.520000 15.9990 0 44165 HT 6 PET O22 OSL -0.340000 15.9990 0 44166 HT 6 PET C4 CTL2 -0.050000 12.0110 0 44167 HT 6 PET H41 HAL2 0.090000 1.0080 0 44168 HT 6 PET H42 HAL2 0.090000 1.0080 0 44169 HT 7 PET CD1 CAP -0.115000 12.0110 0 44170 HT 7 PET HD1 HP 0.115000 1.0080 0 44171 HT 7 PET CE1 CAP -0.115000 12.0110 0 44172 HT 7 PET HE1 HP 0.115000 1.0080 0 44173 HT 7 PET CD2 CAP -0.115000 12.0110 0 44174 HT 7 PET HD2 HP 0.115000 1.0080 0 44175 HT 7 PET CE2 CAP -0.115000 12.0110 0 44176 HT 7 PET HE2 HP 0.115000 1.0080 0 44177 HT 7 PET CG CAP 0.100000 12.0110 0 44178 HT 7 PET C1 CL 0.630000 12.0110 0 44179 HT 7 PET O11 OBL -0.520000 15.9990 0 44180 HT 7 PET O12 OSL -0.340000 15.9990 0 44181 HT 7 PET C3 CTL2 -0.050000 12.0110 0 44182 HT 7 PET H31 HAL2 0.090000 1.0080 0 44183 HT 7 PET H32 HAL2 0.090000 1.0080 0 44184 HT 7 PET CZ CAP 0.100000 12.0110 0 44185 HT 7 PET C2 CL 0.630000 12.0110 0 44186 HT 7 PET O21 OBL -0.520000 15.9990 0 44187 HT 7 PET O22 OSL -0.340000 15.9990 0 44188 HT 7 PET C4 CTL2 -0.050000 12.0110 0 44189 HT 7 PET H41 HAL2 0.090000 1.0080 0 44190 HT 7 PET H42 HAL2 0.090000 1.0080 0 44191 HT 8 PET CD1 CAP -0.115000 12.0110 0 44192 HT 8 PET HD1 HP 0.115000 1.0080 0 44193 HT 8 PET CE1 CAP -0.115000 12.0110 0 44194 HT 8 PET HE1 HP 0.115000 1.0080 0 44195 HT 8 PET CD2 CAP -0.115000 12.0110 0 44196 HT 8 PET HD2 HP 0.115000 1.0080 0 44197 HT 8 PET CE2 CAP -0.115000 12.0110 0 44198 HT 8 PET HE2 HP 0.115000 1.0080 0 44199 HT 8 PET CG CAP 0.100000 12.0110 0 44200 HT 8 PET C1 CL 0.630000 12.0110 0 44201 HT 8 PET O11 OBL -0.520000 15.9990 0 44202 HT 8 PET O12 OSL -0.340000 15.9990 0 44203 HT 8 PET C3 CTL2 -0.050000 12.0110 0 44204 HT 8 PET H31 HAL2 0.090000 1.0080 0 44205 HT 8 PET H32 HAL2 0.090000 1.0080 0 44206 HT 8 PET CZ CAP 0.100000 12.0110 0 44207 HT 8 PET C2 CL 0.630000 12.0110 0 44208 HT 8 PET O21 OBL -0.520000 15.9990 0 44209 HT 8 PET O22 OSL -0.340000 15.9990 0 44210 HT 8 PET C4 CTL2 -0.050000 12.0110 0 44211 HT 8 PET H41 HAL2 0.090000 1.0080 0 44212 HT 8 PET H42 HAL2 0.090000 1.0080 0 44213 HT 9 PET C1 CD 0.750000 12.0110 0 44214 HT 9 PET O11 OB -0.550000 15.9990 0 44215 HT 9 PET O12 OH1 -0.610000 15.9990 0 44216 HT 9 PET CG CAP -0.030000 12.0110 0 44217 HT 9 PET H12 H 0.440000 1.0080 0 44218 HT 9 PET CD1 CAP -0.115000 12.0110 0 44219 HT 9 PET HD1 HP 0.115000 1.0080 0 44220 HT 9 PET CE1 CAP -0.115000 12.0110 0 44221 HT 9 PET HE1 HP 0.115000 1.0080 0 44222 HT 9 PET CD2 CAP -0.115000 12.0110 0 44223 HT 9 PET HD2 HP 0.115000 1.0080 0 44224 HT 9 PET CE2 CAP -0.115000 12.0110 0 44225 HT 9 PET HE2 HP 0.115000 1.0080 0 44226 HT 9 PET CZ CAP 0.100000 12.0110 0 44227 HT 9 PET C2 CL 0.630000 12.0110 0 44228 HT 9 PET O21 OBL -0.520000 15.9990 0 44229 HT 9 PET O22 OSL -0.340000 15.9990 0 44230 HT 9 PET C4 CTL2 -0.050000 12.0110 0 44231 HT 9 PET H41 HAL2 0.090000 1.0080 0 44232 HT 9 PET H42 HAL2 0.090000 1.0080 0 44233 HU 1 PET C2 CD 0.750000 12.0110 0 44234 HU 1 PET O21 OB -0.550000 15.9990 0 44235 HU 1 PET O22 OH1 -0.610000 15.9990 0 44236 HU 1 PET CZ CAP -0.030000 12.0110 0 44237 HU 1 PET H22 H 0.440000 1.0080 0 44238 HU 1 PET CD1 CAP -0.115000 12.0110 0 44239 HU 1 PET HD1 HP 0.115000 1.0080 0 44240 HU 1 PET CE1 CAP -0.115000 12.0110 0 44241 HU 1 PET HE1 HP 0.115000 1.0080 0 44242 HU 1 PET CD2 CAP -0.115000 12.0110 0 44243 HU 1 PET HD2 HP 0.115000 1.0080 0 44244 HU 1 PET CE2 CAP -0.115000 12.0110 0 44245 HU 1 PET HE2 HP 0.115000 1.0080 0 44246 HU 1 PET CG CAP 0.100000 12.0110 0 44247 HU 1 PET C1 CL 0.630000 12.0110 0 44248 HU 1 PET O11 OBL -0.520000 15.9990 0 44249 HU 1 PET O12 OSL -0.340000 15.9990 0 44250 HU 1 PET C3 CTL2 -0.050000 12.0110 0 44251 HU 1 PET H31 HAL2 0.090000 1.0080 0 44252 HU 1 PET H32 HAL2 0.090000 1.0080 0 44253 HU 2 PET CD1 CAP -0.115000 12.0110 0 44254 HU 2 PET HD1 HP 0.115000 1.0080 0 44255 HU 2 PET CE1 CAP -0.115000 12.0110 0 44256 HU 2 PET HE1 HP 0.115000 1.0080 0 44257 HU 2 PET CD2 CAP -0.115000 12.0110 0 44258 HU 2 PET HD2 HP 0.115000 1.0080 0 44259 HU 2 PET CE2 CAP -0.115000 12.0110 0 44260 HU 2 PET HE2 HP 0.115000 1.0080 0 44261 HU 2 PET CG CAP 0.100000 12.0110 0 44262 HU 2 PET C1 CL 0.630000 12.0110 0 44263 HU 2 PET O11 OBL -0.520000 15.9990 0 44264 HU 2 PET O12 OSL -0.340000 15.9990 0 44265 HU 2 PET C3 CTL2 -0.050000 12.0110 0 44266 HU 2 PET H31 HAL2 0.090000 1.0080 0 44267 HU 2 PET H32 HAL2 0.090000 1.0080 0 44268 HU 2 PET CZ CAP 0.100000 12.0110 0 44269 HU 2 PET C2 CL 0.630000 12.0110 0 44270 HU 2 PET O21 OBL -0.520000 15.9990 0 44271 HU 2 PET O22 OSL -0.340000 15.9990 0 44272 HU 2 PET C4 CTL2 -0.050000 12.0110 0 44273 HU 2 PET H41 HAL2 0.090000 1.0080 0 44274 HU 2 PET H42 HAL2 0.090000 1.0080 0 44275 HU 3 PET CD1 CAP -0.115000 12.0110 0 44276 HU 3 PET HD1 HP 0.115000 1.0080 0 44277 HU 3 PET CE1 CAP -0.115000 12.0110 0 44278 HU 3 PET HE1 HP 0.115000 1.0080 0 44279 HU 3 PET CD2 CAP -0.115000 12.0110 0 44280 HU 3 PET HD2 HP 0.115000 1.0080 0 44281 HU 3 PET CE2 CAP -0.115000 12.0110 0 44282 HU 3 PET HE2 HP 0.115000 1.0080 0 44283 HU 3 PET CG CAP 0.100000 12.0110 0 44284 HU 3 PET C1 CL 0.630000 12.0110 0 44285 HU 3 PET O11 OBL -0.520000 15.9990 0 44286 HU 3 PET O12 OSL -0.340000 15.9990 0 44287 HU 3 PET C3 CTL2 -0.050000 12.0110 0 44288 HU 3 PET H31 HAL2 0.090000 1.0080 0 44289 HU 3 PET H32 HAL2 0.090000 1.0080 0 44290 HU 3 PET CZ CAP 0.100000 12.0110 0 44291 HU 3 PET C2 CL 0.630000 12.0110 0 44292 HU 3 PET O21 OBL -0.520000 15.9990 0 44293 HU 3 PET O22 OSL -0.340000 15.9990 0 44294 HU 3 PET C4 CTL2 -0.050000 12.0110 0 44295 HU 3 PET H41 HAL2 0.090000 1.0080 0 44296 HU 3 PET H42 HAL2 0.090000 1.0080 0 44297 HU 4 PET CD1 CAP -0.115000 12.0110 0 44298 HU 4 PET HD1 HP 0.115000 1.0080 0 44299 HU 4 PET CE1 CAP -0.115000 12.0110 0 44300 HU 4 PET HE1 HP 0.115000 1.0080 0 44301 HU 4 PET CD2 CAP -0.115000 12.0110 0 44302 HU 4 PET HD2 HP 0.115000 1.0080 0 44303 HU 4 PET CE2 CAP -0.115000 12.0110 0 44304 HU 4 PET HE2 HP 0.115000 1.0080 0 44305 HU 4 PET CG CAP 0.100000 12.0110 0 44306 HU 4 PET C1 CL 0.630000 12.0110 0 44307 HU 4 PET O11 OBL -0.520000 15.9990 0 44308 HU 4 PET O12 OSL -0.340000 15.9990 0 44309 HU 4 PET C3 CTL2 -0.050000 12.0110 0 44310 HU 4 PET H31 HAL2 0.090000 1.0080 0 44311 HU 4 PET H32 HAL2 0.090000 1.0080 0 44312 HU 4 PET CZ CAP 0.100000 12.0110 0 44313 HU 4 PET C2 CL 0.630000 12.0110 0 44314 HU 4 PET O21 OBL -0.520000 15.9990 0 44315 HU 4 PET O22 OSL -0.340000 15.9990 0 44316 HU 4 PET C4 CTL2 -0.050000 12.0110 0 44317 HU 4 PET H41 HAL2 0.090000 1.0080 0 44318 HU 4 PET H42 HAL2 0.090000 1.0080 0 44319 HU 5 PET CD1 CAP -0.115000 12.0110 0 44320 HU 5 PET HD1 HP 0.115000 1.0080 0 44321 HU 5 PET CE1 CAP -0.115000 12.0110 0 44322 HU 5 PET HE1 HP 0.115000 1.0080 0 44323 HU 5 PET CD2 CAP -0.115000 12.0110 0 44324 HU 5 PET HD2 HP 0.115000 1.0080 0 44325 HU 5 PET CE2 CAP -0.115000 12.0110 0 44326 HU 5 PET HE2 HP 0.115000 1.0080 0 44327 HU 5 PET CG CAP 0.100000 12.0110 0 44328 HU 5 PET C1 CL 0.630000 12.0110 0 44329 HU 5 PET O11 OBL -0.520000 15.9990 0 44330 HU 5 PET O12 OSL -0.340000 15.9990 0 44331 HU 5 PET C3 CTL2 -0.050000 12.0110 0 44332 HU 5 PET H31 HAL2 0.090000 1.0080 0 44333 HU 5 PET H32 HAL2 0.090000 1.0080 0 44334 HU 5 PET CZ CAP 0.100000 12.0110 0 44335 HU 5 PET C2 CL 0.630000 12.0110 0 44336 HU 5 PET O21 OBL -0.520000 15.9990 0 44337 HU 5 PET O22 OSL -0.340000 15.9990 0 44338 HU 5 PET C4 CTL2 -0.050000 12.0110 0 44339 HU 5 PET H41 HAL2 0.090000 1.0080 0 44340 HU 5 PET H42 HAL2 0.090000 1.0080 0 44341 HU 6 PET CD1 CAP -0.115000 12.0110 0 44342 HU 6 PET HD1 HP 0.115000 1.0080 0 44343 HU 6 PET CE1 CAP -0.115000 12.0110 0 44344 HU 6 PET HE1 HP 0.115000 1.0080 0 44345 HU 6 PET CD2 CAP -0.115000 12.0110 0 44346 HU 6 PET HD2 HP 0.115000 1.0080 0 44347 HU 6 PET CE2 CAP -0.115000 12.0110 0 44348 HU 6 PET HE2 HP 0.115000 1.0080 0 44349 HU 6 PET CG CAP 0.100000 12.0110 0 44350 HU 6 PET C1 CL 0.630000 12.0110 0 44351 HU 6 PET O11 OBL -0.520000 15.9990 0 44352 HU 6 PET O12 OSL -0.340000 15.9990 0 44353 HU 6 PET C3 CTL2 -0.050000 12.0110 0 44354 HU 6 PET H31 HAL2 0.090000 1.0080 0 44355 HU 6 PET H32 HAL2 0.090000 1.0080 0 44356 HU 6 PET CZ CAP 0.100000 12.0110 0 44357 HU 6 PET C2 CL 0.630000 12.0110 0 44358 HU 6 PET O21 OBL -0.520000 15.9990 0 44359 HU 6 PET O22 OSL -0.340000 15.9990 0 44360 HU 6 PET C4 CTL2 -0.050000 12.0110 0 44361 HU 6 PET H41 HAL2 0.090000 1.0080 0 44362 HU 6 PET H42 HAL2 0.090000 1.0080 0 44363 HU 7 PET CD1 CAP -0.115000 12.0110 0 44364 HU 7 PET HD1 HP 0.115000 1.0080 0 44365 HU 7 PET CE1 CAP -0.115000 12.0110 0 44366 HU 7 PET HE1 HP 0.115000 1.0080 0 44367 HU 7 PET CD2 CAP -0.115000 12.0110 0 44368 HU 7 PET HD2 HP 0.115000 1.0080 0 44369 HU 7 PET CE2 CAP -0.115000 12.0110 0 44370 HU 7 PET HE2 HP 0.115000 1.0080 0 44371 HU 7 PET CG CAP 0.100000 12.0110 0 44372 HU 7 PET C1 CL 0.630000 12.0110 0 44373 HU 7 PET O11 OBL -0.520000 15.9990 0 44374 HU 7 PET O12 OSL -0.340000 15.9990 0 44375 HU 7 PET C3 CTL2 -0.050000 12.0110 0 44376 HU 7 PET H31 HAL2 0.090000 1.0080 0 44377 HU 7 PET H32 HAL2 0.090000 1.0080 0 44378 HU 7 PET CZ CAP 0.100000 12.0110 0 44379 HU 7 PET C2 CL 0.630000 12.0110 0 44380 HU 7 PET O21 OBL -0.520000 15.9990 0 44381 HU 7 PET O22 OSL -0.340000 15.9990 0 44382 HU 7 PET C4 CTL2 -0.050000 12.0110 0 44383 HU 7 PET H41 HAL2 0.090000 1.0080 0 44384 HU 7 PET H42 HAL2 0.090000 1.0080 0 44385 HU 8 PET CD1 CAP -0.115000 12.0110 0 44386 HU 8 PET HD1 HP 0.115000 1.0080 0 44387 HU 8 PET CE1 CAP -0.115000 12.0110 0 44388 HU 8 PET HE1 HP 0.115000 1.0080 0 44389 HU 8 PET CD2 CAP -0.115000 12.0110 0 44390 HU 8 PET HD2 HP 0.115000 1.0080 0 44391 HU 8 PET CE2 CAP -0.115000 12.0110 0 44392 HU 8 PET HE2 HP 0.115000 1.0080 0 44393 HU 8 PET CG CAP 0.100000 12.0110 0 44394 HU 8 PET C1 CL 0.630000 12.0110 0 44395 HU 8 PET O11 OBL -0.520000 15.9990 0 44396 HU 8 PET O12 OSL -0.340000 15.9990 0 44397 HU 8 PET C3 CTL2 -0.050000 12.0110 0 44398 HU 8 PET H31 HAL2 0.090000 1.0080 0 44399 HU 8 PET H32 HAL2 0.090000 1.0080 0 44400 HU 8 PET CZ CAP 0.100000 12.0110 0 44401 HU 8 PET C2 CL 0.630000 12.0110 0 44402 HU 8 PET O21 OBL -0.520000 15.9990 0 44403 HU 8 PET O22 OSL -0.340000 15.9990 0 44404 HU 8 PET C4 CTL2 -0.050000 12.0110 0 44405 HU 8 PET H41 HAL2 0.090000 1.0080 0 44406 HU 8 PET H42 HAL2 0.090000 1.0080 0 44407 HU 9 PET C1 CD 0.750000 12.0110 0 44408 HU 9 PET O11 OB -0.550000 15.9990 0 44409 HU 9 PET O12 OH1 -0.610000 15.9990 0 44410 HU 9 PET CG CAP -0.030000 12.0110 0 44411 HU 9 PET H12 H 0.440000 1.0080 0 44412 HU 9 PET CD1 CAP -0.115000 12.0110 0 44413 HU 9 PET HD1 HP 0.115000 1.0080 0 44414 HU 9 PET CE1 CAP -0.115000 12.0110 0 44415 HU 9 PET HE1 HP 0.115000 1.0080 0 44416 HU 9 PET CD2 CAP -0.115000 12.0110 0 44417 HU 9 PET HD2 HP 0.115000 1.0080 0 44418 HU 9 PET CE2 CAP -0.115000 12.0110 0 44419 HU 9 PET HE2 HP 0.115000 1.0080 0 44420 HU 9 PET CZ CAP 0.100000 12.0110 0 44421 HU 9 PET C2 CL 0.630000 12.0110 0 44422 HU 9 PET O21 OBL -0.520000 15.9990 0 44423 HU 9 PET O22 OSL -0.340000 15.9990 0 44424 HU 9 PET C4 CTL2 -0.050000 12.0110 0 44425 HU 9 PET H41 HAL2 0.090000 1.0080 0 44426 HU 9 PET H42 HAL2 0.090000 1.0080 0 44427 HV 1 PET C2 CD 0.750000 12.0110 0 44428 HV 1 PET O21 OB -0.550000 15.9990 0 44429 HV 1 PET O22 OH1 -0.610000 15.9990 0 44430 HV 1 PET CZ CAP -0.030000 12.0110 0 44431 HV 1 PET H22 H 0.440000 1.0080 0 44432 HV 1 PET CD1 CAP -0.115000 12.0110 0 44433 HV 1 PET HD1 HP 0.115000 1.0080 0 44434 HV 1 PET CE1 CAP -0.115000 12.0110 0 44435 HV 1 PET HE1 HP 0.115000 1.0080 0 44436 HV 1 PET CD2 CAP -0.115000 12.0110 0 44437 HV 1 PET HD2 HP 0.115000 1.0080 0 44438 HV 1 PET CE2 CAP -0.115000 12.0110 0 44439 HV 1 PET HE2 HP 0.115000 1.0080 0 44440 HV 1 PET CG CAP 0.100000 12.0110 0 44441 HV 1 PET C1 CL 0.630000 12.0110 0 44442 HV 1 PET O11 OBL -0.520000 15.9990 0 44443 HV 1 PET O12 OSL -0.340000 15.9990 0 44444 HV 1 PET C3 CTL2 -0.050000 12.0110 0 44445 HV 1 PET H31 HAL2 0.090000 1.0080 0 44446 HV 1 PET H32 HAL2 0.090000 1.0080 0 44447 HV 2 PET CD1 CAP -0.115000 12.0110 0 44448 HV 2 PET HD1 HP 0.115000 1.0080 0 44449 HV 2 PET CE1 CAP -0.115000 12.0110 0 44450 HV 2 PET HE1 HP 0.115000 1.0080 0 44451 HV 2 PET CD2 CAP -0.115000 12.0110 0 44452 HV 2 PET HD2 HP 0.115000 1.0080 0 44453 HV 2 PET CE2 CAP -0.115000 12.0110 0 44454 HV 2 PET HE2 HP 0.115000 1.0080 0 44455 HV 2 PET CG CAP 0.100000 12.0110 0 44456 HV 2 PET C1 CL 0.630000 12.0110 0 44457 HV 2 PET O11 OBL -0.520000 15.9990 0 44458 HV 2 PET O12 OSL -0.340000 15.9990 0 44459 HV 2 PET C3 CTL2 -0.050000 12.0110 0 44460 HV 2 PET H31 HAL2 0.090000 1.0080 0 44461 HV 2 PET H32 HAL2 0.090000 1.0080 0 44462 HV 2 PET CZ CAP 0.100000 12.0110 0 44463 HV 2 PET C2 CL 0.630000 12.0110 0 44464 HV 2 PET O21 OBL -0.520000 15.9990 0 44465 HV 2 PET O22 OSL -0.340000 15.9990 0 44466 HV 2 PET C4 CTL2 -0.050000 12.0110 0 44467 HV 2 PET H41 HAL2 0.090000 1.0080 0 44468 HV 2 PET H42 HAL2 0.090000 1.0080 0 44469 HV 3 PET CD1 CAP -0.115000 12.0110 0 44470 HV 3 PET HD1 HP 0.115000 1.0080 0 44471 HV 3 PET CE1 CAP -0.115000 12.0110 0 44472 HV 3 PET HE1 HP 0.115000 1.0080 0 44473 HV 3 PET CD2 CAP -0.115000 12.0110 0 44474 HV 3 PET HD2 HP 0.115000 1.0080 0 44475 HV 3 PET CE2 CAP -0.115000 12.0110 0 44476 HV 3 PET HE2 HP 0.115000 1.0080 0 44477 HV 3 PET CG CAP 0.100000 12.0110 0 44478 HV 3 PET C1 CL 0.630000 12.0110 0 44479 HV 3 PET O11 OBL -0.520000 15.9990 0 44480 HV 3 PET O12 OSL -0.340000 15.9990 0 44481 HV 3 PET C3 CTL2 -0.050000 12.0110 0 44482 HV 3 PET H31 HAL2 0.090000 1.0080 0 44483 HV 3 PET H32 HAL2 0.090000 1.0080 0 44484 HV 3 PET CZ CAP 0.100000 12.0110 0 44485 HV 3 PET C2 CL 0.630000 12.0110 0 44486 HV 3 PET O21 OBL -0.520000 15.9990 0 44487 HV 3 PET O22 OSL -0.340000 15.9990 0 44488 HV 3 PET C4 CTL2 -0.050000 12.0110 0 44489 HV 3 PET H41 HAL2 0.090000 1.0080 0 44490 HV 3 PET H42 HAL2 0.090000 1.0080 0 44491 HV 4 PET CD1 CAP -0.115000 12.0110 0 44492 HV 4 PET HD1 HP 0.115000 1.0080 0 44493 HV 4 PET CE1 CAP -0.115000 12.0110 0 44494 HV 4 PET HE1 HP 0.115000 1.0080 0 44495 HV 4 PET CD2 CAP -0.115000 12.0110 0 44496 HV 4 PET HD2 HP 0.115000 1.0080 0 44497 HV 4 PET CE2 CAP -0.115000 12.0110 0 44498 HV 4 PET HE2 HP 0.115000 1.0080 0 44499 HV 4 PET CG CAP 0.100000 12.0110 0 44500 HV 4 PET C1 CL 0.630000 12.0110 0 44501 HV 4 PET O11 OBL -0.520000 15.9990 0 44502 HV 4 PET O12 OSL -0.340000 15.9990 0 44503 HV 4 PET C3 CTL2 -0.050000 12.0110 0 44504 HV 4 PET H31 HAL2 0.090000 1.0080 0 44505 HV 4 PET H32 HAL2 0.090000 1.0080 0 44506 HV 4 PET CZ CAP 0.100000 12.0110 0 44507 HV 4 PET C2 CL 0.630000 12.0110 0 44508 HV 4 PET O21 OBL -0.520000 15.9990 0 44509 HV 4 PET O22 OSL -0.340000 15.9990 0 44510 HV 4 PET C4 CTL2 -0.050000 12.0110 0 44511 HV 4 PET H41 HAL2 0.090000 1.0080 0 44512 HV 4 PET H42 HAL2 0.090000 1.0080 0 44513 HV 5 PET CD1 CAP -0.115000 12.0110 0 44514 HV 5 PET HD1 HP 0.115000 1.0080 0 44515 HV 5 PET CE1 CAP -0.115000 12.0110 0 44516 HV 5 PET HE1 HP 0.115000 1.0080 0 44517 HV 5 PET CD2 CAP -0.115000 12.0110 0 44518 HV 5 PET HD2 HP 0.115000 1.0080 0 44519 HV 5 PET CE2 CAP -0.115000 12.0110 0 44520 HV 5 PET HE2 HP 0.115000 1.0080 0 44521 HV 5 PET CG CAP 0.100000 12.0110 0 44522 HV 5 PET C1 CL 0.630000 12.0110 0 44523 HV 5 PET O11 OBL -0.520000 15.9990 0 44524 HV 5 PET O12 OSL -0.340000 15.9990 0 44525 HV 5 PET C3 CTL2 -0.050000 12.0110 0 44526 HV 5 PET H31 HAL2 0.090000 1.0080 0 44527 HV 5 PET H32 HAL2 0.090000 1.0080 0 44528 HV 5 PET CZ CAP 0.100000 12.0110 0 44529 HV 5 PET C2 CL 0.630000 12.0110 0 44530 HV 5 PET O21 OBL -0.520000 15.9990 0 44531 HV 5 PET O22 OSL -0.340000 15.9990 0 44532 HV 5 PET C4 CTL2 -0.050000 12.0110 0 44533 HV 5 PET H41 HAL2 0.090000 1.0080 0 44534 HV 5 PET H42 HAL2 0.090000 1.0080 0 44535 HV 6 PET CD1 CAP -0.115000 12.0110 0 44536 HV 6 PET HD1 HP 0.115000 1.0080 0 44537 HV 6 PET CE1 CAP -0.115000 12.0110 0 44538 HV 6 PET HE1 HP 0.115000 1.0080 0 44539 HV 6 PET CD2 CAP -0.115000 12.0110 0 44540 HV 6 PET HD2 HP 0.115000 1.0080 0 44541 HV 6 PET CE2 CAP -0.115000 12.0110 0 44542 HV 6 PET HE2 HP 0.115000 1.0080 0 44543 HV 6 PET CG CAP 0.100000 12.0110 0 44544 HV 6 PET C1 CL 0.630000 12.0110 0 44545 HV 6 PET O11 OBL -0.520000 15.9990 0 44546 HV 6 PET O12 OSL -0.340000 15.9990 0 44547 HV 6 PET C3 CTL2 -0.050000 12.0110 0 44548 HV 6 PET H31 HAL2 0.090000 1.0080 0 44549 HV 6 PET H32 HAL2 0.090000 1.0080 0 44550 HV 6 PET CZ CAP 0.100000 12.0110 0 44551 HV 6 PET C2 CL 0.630000 12.0110 0 44552 HV 6 PET O21 OBL -0.520000 15.9990 0 44553 HV 6 PET O22 OSL -0.340000 15.9990 0 44554 HV 6 PET C4 CTL2 -0.050000 12.0110 0 44555 HV 6 PET H41 HAL2 0.090000 1.0080 0 44556 HV 6 PET H42 HAL2 0.090000 1.0080 0 44557 HV 7 PET CD1 CAP -0.115000 12.0110 0 44558 HV 7 PET HD1 HP 0.115000 1.0080 0 44559 HV 7 PET CE1 CAP -0.115000 12.0110 0 44560 HV 7 PET HE1 HP 0.115000 1.0080 0 44561 HV 7 PET CD2 CAP -0.115000 12.0110 0 44562 HV 7 PET HD2 HP 0.115000 1.0080 0 44563 HV 7 PET CE2 CAP -0.115000 12.0110 0 44564 HV 7 PET HE2 HP 0.115000 1.0080 0 44565 HV 7 PET CG CAP 0.100000 12.0110 0 44566 HV 7 PET C1 CL 0.630000 12.0110 0 44567 HV 7 PET O11 OBL -0.520000 15.9990 0 44568 HV 7 PET O12 OSL -0.340000 15.9990 0 44569 HV 7 PET C3 CTL2 -0.050000 12.0110 0 44570 HV 7 PET H31 HAL2 0.090000 1.0080 0 44571 HV 7 PET H32 HAL2 0.090000 1.0080 0 44572 HV 7 PET CZ CAP 0.100000 12.0110 0 44573 HV 7 PET C2 CL 0.630000 12.0110 0 44574 HV 7 PET O21 OBL -0.520000 15.9990 0 44575 HV 7 PET O22 OSL -0.340000 15.9990 0 44576 HV 7 PET C4 CTL2 -0.050000 12.0110 0 44577 HV 7 PET H41 HAL2 0.090000 1.0080 0 44578 HV 7 PET H42 HAL2 0.090000 1.0080 0 44579 HV 8 PET CD1 CAP -0.115000 12.0110 0 44580 HV 8 PET HD1 HP 0.115000 1.0080 0 44581 HV 8 PET CE1 CAP -0.115000 12.0110 0 44582 HV 8 PET HE1 HP 0.115000 1.0080 0 44583 HV 8 PET CD2 CAP -0.115000 12.0110 0 44584 HV 8 PET HD2 HP 0.115000 1.0080 0 44585 HV 8 PET CE2 CAP -0.115000 12.0110 0 44586 HV 8 PET HE2 HP 0.115000 1.0080 0 44587 HV 8 PET CG CAP 0.100000 12.0110 0 44588 HV 8 PET C1 CL 0.630000 12.0110 0 44589 HV 8 PET O11 OBL -0.520000 15.9990 0 44590 HV 8 PET O12 OSL -0.340000 15.9990 0 44591 HV 8 PET C3 CTL2 -0.050000 12.0110 0 44592 HV 8 PET H31 HAL2 0.090000 1.0080 0 44593 HV 8 PET H32 HAL2 0.090000 1.0080 0 44594 HV 8 PET CZ CAP 0.100000 12.0110 0 44595 HV 8 PET C2 CL 0.630000 12.0110 0 44596 HV 8 PET O21 OBL -0.520000 15.9990 0 44597 HV 8 PET O22 OSL -0.340000 15.9990 0 44598 HV 8 PET C4 CTL2 -0.050000 12.0110 0 44599 HV 8 PET H41 HAL2 0.090000 1.0080 0 44600 HV 8 PET H42 HAL2 0.090000 1.0080 0 44601 HV 9 PET C1 CD 0.750000 12.0110 0 44602 HV 9 PET O11 OB -0.550000 15.9990 0 44603 HV 9 PET O12 OH1 -0.610000 15.9990 0 44604 HV 9 PET CG CAP -0.030000 12.0110 0 44605 HV 9 PET H12 H 0.440000 1.0080 0 44606 HV 9 PET CD1 CAP -0.115000 12.0110 0 44607 HV 9 PET HD1 HP 0.115000 1.0080 0 44608 HV 9 PET CE1 CAP -0.115000 12.0110 0 44609 HV 9 PET HE1 HP 0.115000 1.0080 0 44610 HV 9 PET CD2 CAP -0.115000 12.0110 0 44611 HV 9 PET HD2 HP 0.115000 1.0080 0 44612 HV 9 PET CE2 CAP -0.115000 12.0110 0 44613 HV 9 PET HE2 HP 0.115000 1.0080 0 44614 HV 9 PET CZ CAP 0.100000 12.0110 0 44615 HV 9 PET C2 CL 0.630000 12.0110 0 44616 HV 9 PET O21 OBL -0.520000 15.9990 0 44617 HV 9 PET O22 OSL -0.340000 15.9990 0 44618 HV 9 PET C4 CTL2 -0.050000 12.0110 0 44619 HV 9 PET H41 HAL2 0.090000 1.0080 0 44620 HV 9 PET H42 HAL2 0.090000 1.0080 0 44621 HW 1 PET C2 CD 0.750000 12.0110 0 44622 HW 1 PET O21 OB -0.550000 15.9990 0 44623 HW 1 PET O22 OH1 -0.610000 15.9990 0 44624 HW 1 PET CZ CAP -0.030000 12.0110 0 44625 HW 1 PET H22 H 0.440000 1.0080 0 44626 HW 1 PET CD1 CAP -0.115000 12.0110 0 44627 HW 1 PET HD1 HP 0.115000 1.0080 0 44628 HW 1 PET CE1 CAP -0.115000 12.0110 0 44629 HW 1 PET HE1 HP 0.115000 1.0080 0 44630 HW 1 PET CD2 CAP -0.115000 12.0110 0 44631 HW 1 PET HD2 HP 0.115000 1.0080 0 44632 HW 1 PET CE2 CAP -0.115000 12.0110 0 44633 HW 1 PET HE2 HP 0.115000 1.0080 0 44634 HW 1 PET CG CAP 0.100000 12.0110 0 44635 HW 1 PET C1 CL 0.630000 12.0110 0 44636 HW 1 PET O11 OBL -0.520000 15.9990 0 44637 HW 1 PET O12 OSL -0.340000 15.9990 0 44638 HW 1 PET C3 CTL2 -0.050000 12.0110 0 44639 HW 1 PET H31 HAL2 0.090000 1.0080 0 44640 HW 1 PET H32 HAL2 0.090000 1.0080 0 44641 HW 2 PET CD1 CAP -0.115000 12.0110 0 44642 HW 2 PET HD1 HP 0.115000 1.0080 0 44643 HW 2 PET CE1 CAP -0.115000 12.0110 0 44644 HW 2 PET HE1 HP 0.115000 1.0080 0 44645 HW 2 PET CD2 CAP -0.115000 12.0110 0 44646 HW 2 PET HD2 HP 0.115000 1.0080 0 44647 HW 2 PET CE2 CAP -0.115000 12.0110 0 44648 HW 2 PET HE2 HP 0.115000 1.0080 0 44649 HW 2 PET CG CAP 0.100000 12.0110 0 44650 HW 2 PET C1 CL 0.630000 12.0110 0 44651 HW 2 PET O11 OBL -0.520000 15.9990 0 44652 HW 2 PET O12 OSL -0.340000 15.9990 0 44653 HW 2 PET C3 CTL2 -0.050000 12.0110 0 44654 HW 2 PET H31 HAL2 0.090000 1.0080 0 44655 HW 2 PET H32 HAL2 0.090000 1.0080 0 44656 HW 2 PET CZ CAP 0.100000 12.0110 0 44657 HW 2 PET C2 CL 0.630000 12.0110 0 44658 HW 2 PET O21 OBL -0.520000 15.9990 0 44659 HW 2 PET O22 OSL -0.340000 15.9990 0 44660 HW 2 PET C4 CTL2 -0.050000 12.0110 0 44661 HW 2 PET H41 HAL2 0.090000 1.0080 0 44662 HW 2 PET H42 HAL2 0.090000 1.0080 0 44663 HW 3 PET CD1 CAP -0.115000 12.0110 0 44664 HW 3 PET HD1 HP 0.115000 1.0080 0 44665 HW 3 PET CE1 CAP -0.115000 12.0110 0 44666 HW 3 PET HE1 HP 0.115000 1.0080 0 44667 HW 3 PET CD2 CAP -0.115000 12.0110 0 44668 HW 3 PET HD2 HP 0.115000 1.0080 0 44669 HW 3 PET CE2 CAP -0.115000 12.0110 0 44670 HW 3 PET HE2 HP 0.115000 1.0080 0 44671 HW 3 PET CG CAP 0.100000 12.0110 0 44672 HW 3 PET C1 CL 0.630000 12.0110 0 44673 HW 3 PET O11 OBL -0.520000 15.9990 0 44674 HW 3 PET O12 OSL -0.340000 15.9990 0 44675 HW 3 PET C3 CTL2 -0.050000 12.0110 0 44676 HW 3 PET H31 HAL2 0.090000 1.0080 0 44677 HW 3 PET H32 HAL2 0.090000 1.0080 0 44678 HW 3 PET CZ CAP 0.100000 12.0110 0 44679 HW 3 PET C2 CL 0.630000 12.0110 0 44680 HW 3 PET O21 OBL -0.520000 15.9990 0 44681 HW 3 PET O22 OSL -0.340000 15.9990 0 44682 HW 3 PET C4 CTL2 -0.050000 12.0110 0 44683 HW 3 PET H41 HAL2 0.090000 1.0080 0 44684 HW 3 PET H42 HAL2 0.090000 1.0080 0 44685 HW 4 PET CD1 CAP -0.115000 12.0110 0 44686 HW 4 PET HD1 HP 0.115000 1.0080 0 44687 HW 4 PET CE1 CAP -0.115000 12.0110 0 44688 HW 4 PET HE1 HP 0.115000 1.0080 0 44689 HW 4 PET CD2 CAP -0.115000 12.0110 0 44690 HW 4 PET HD2 HP 0.115000 1.0080 0 44691 HW 4 PET CE2 CAP -0.115000 12.0110 0 44692 HW 4 PET HE2 HP 0.115000 1.0080 0 44693 HW 4 PET CG CAP 0.100000 12.0110 0 44694 HW 4 PET C1 CL 0.630000 12.0110 0 44695 HW 4 PET O11 OBL -0.520000 15.9990 0 44696 HW 4 PET O12 OSL -0.340000 15.9990 0 44697 HW 4 PET C3 CTL2 -0.050000 12.0110 0 44698 HW 4 PET H31 HAL2 0.090000 1.0080 0 44699 HW 4 PET H32 HAL2 0.090000 1.0080 0 44700 HW 4 PET CZ CAP 0.100000 12.0110 0 44701 HW 4 PET C2 CL 0.630000 12.0110 0 44702 HW 4 PET O21 OBL -0.520000 15.9990 0 44703 HW 4 PET O22 OSL -0.340000 15.9990 0 44704 HW 4 PET C4 CTL2 -0.050000 12.0110 0 44705 HW 4 PET H41 HAL2 0.090000 1.0080 0 44706 HW 4 PET H42 HAL2 0.090000 1.0080 0 44707 HW 5 PET CD1 CAP -0.115000 12.0110 0 44708 HW 5 PET HD1 HP 0.115000 1.0080 0 44709 HW 5 PET CE1 CAP -0.115000 12.0110 0 44710 HW 5 PET HE1 HP 0.115000 1.0080 0 44711 HW 5 PET CD2 CAP -0.115000 12.0110 0 44712 HW 5 PET HD2 HP 0.115000 1.0080 0 44713 HW 5 PET CE2 CAP -0.115000 12.0110 0 44714 HW 5 PET HE2 HP 0.115000 1.0080 0 44715 HW 5 PET CG CAP 0.100000 12.0110 0 44716 HW 5 PET C1 CL 0.630000 12.0110 0 44717 HW 5 PET O11 OBL -0.520000 15.9990 0 44718 HW 5 PET O12 OSL -0.340000 15.9990 0 44719 HW 5 PET C3 CTL2 -0.050000 12.0110 0 44720 HW 5 PET H31 HAL2 0.090000 1.0080 0 44721 HW 5 PET H32 HAL2 0.090000 1.0080 0 44722 HW 5 PET CZ CAP 0.100000 12.0110 0 44723 HW 5 PET C2 CL 0.630000 12.0110 0 44724 HW 5 PET O21 OBL -0.520000 15.9990 0 44725 HW 5 PET O22 OSL -0.340000 15.9990 0 44726 HW 5 PET C4 CTL2 -0.050000 12.0110 0 44727 HW 5 PET H41 HAL2 0.090000 1.0080 0 44728 HW 5 PET H42 HAL2 0.090000 1.0080 0 44729 HW 6 PET CD1 CAP -0.115000 12.0110 0 44730 HW 6 PET HD1 HP 0.115000 1.0080 0 44731 HW 6 PET CE1 CAP -0.115000 12.0110 0 44732 HW 6 PET HE1 HP 0.115000 1.0080 0 44733 HW 6 PET CD2 CAP -0.115000 12.0110 0 44734 HW 6 PET HD2 HP 0.115000 1.0080 0 44735 HW 6 PET CE2 CAP -0.115000 12.0110 0 44736 HW 6 PET HE2 HP 0.115000 1.0080 0 44737 HW 6 PET CG CAP 0.100000 12.0110 0 44738 HW 6 PET C1 CL 0.630000 12.0110 0 44739 HW 6 PET O11 OBL -0.520000 15.9990 0 44740 HW 6 PET O12 OSL -0.340000 15.9990 0 44741 HW 6 PET C3 CTL2 -0.050000 12.0110 0 44742 HW 6 PET H31 HAL2 0.090000 1.0080 0 44743 HW 6 PET H32 HAL2 0.090000 1.0080 0 44744 HW 6 PET CZ CAP 0.100000 12.0110 0 44745 HW 6 PET C2 CL 0.630000 12.0110 0 44746 HW 6 PET O21 OBL -0.520000 15.9990 0 44747 HW 6 PET O22 OSL -0.340000 15.9990 0 44748 HW 6 PET C4 CTL2 -0.050000 12.0110 0 44749 HW 6 PET H41 HAL2 0.090000 1.0080 0 44750 HW 6 PET H42 HAL2 0.090000 1.0080 0 44751 HW 7 PET CD1 CAP -0.115000 12.0110 0 44752 HW 7 PET HD1 HP 0.115000 1.0080 0 44753 HW 7 PET CE1 CAP -0.115000 12.0110 0 44754 HW 7 PET HE1 HP 0.115000 1.0080 0 44755 HW 7 PET CD2 CAP -0.115000 12.0110 0 44756 HW 7 PET HD2 HP 0.115000 1.0080 0 44757 HW 7 PET CE2 CAP -0.115000 12.0110 0 44758 HW 7 PET HE2 HP 0.115000 1.0080 0 44759 HW 7 PET CG CAP 0.100000 12.0110 0 44760 HW 7 PET C1 CL 0.630000 12.0110 0 44761 HW 7 PET O11 OBL -0.520000 15.9990 0 44762 HW 7 PET O12 OSL -0.340000 15.9990 0 44763 HW 7 PET C3 CTL2 -0.050000 12.0110 0 44764 HW 7 PET H31 HAL2 0.090000 1.0080 0 44765 HW 7 PET H32 HAL2 0.090000 1.0080 0 44766 HW 7 PET CZ CAP 0.100000 12.0110 0 44767 HW 7 PET C2 CL 0.630000 12.0110 0 44768 HW 7 PET O21 OBL -0.520000 15.9990 0 44769 HW 7 PET O22 OSL -0.340000 15.9990 0 44770 HW 7 PET C4 CTL2 -0.050000 12.0110 0 44771 HW 7 PET H41 HAL2 0.090000 1.0080 0 44772 HW 7 PET H42 HAL2 0.090000 1.0080 0 44773 HW 8 PET CD1 CAP -0.115000 12.0110 0 44774 HW 8 PET HD1 HP 0.115000 1.0080 0 44775 HW 8 PET CE1 CAP -0.115000 12.0110 0 44776 HW 8 PET HE1 HP 0.115000 1.0080 0 44777 HW 8 PET CD2 CAP -0.115000 12.0110 0 44778 HW 8 PET HD2 HP 0.115000 1.0080 0 44779 HW 8 PET CE2 CAP -0.115000 12.0110 0 44780 HW 8 PET HE2 HP 0.115000 1.0080 0 44781 HW 8 PET CG CAP 0.100000 12.0110 0 44782 HW 8 PET C1 CL 0.630000 12.0110 0 44783 HW 8 PET O11 OBL -0.520000 15.9990 0 44784 HW 8 PET O12 OSL -0.340000 15.9990 0 44785 HW 8 PET C3 CTL2 -0.050000 12.0110 0 44786 HW 8 PET H31 HAL2 0.090000 1.0080 0 44787 HW 8 PET H32 HAL2 0.090000 1.0080 0 44788 HW 8 PET CZ CAP 0.100000 12.0110 0 44789 HW 8 PET C2 CL 0.630000 12.0110 0 44790 HW 8 PET O21 OBL -0.520000 15.9990 0 44791 HW 8 PET O22 OSL -0.340000 15.9990 0 44792 HW 8 PET C4 CTL2 -0.050000 12.0110 0 44793 HW 8 PET H41 HAL2 0.090000 1.0080 0 44794 HW 8 PET H42 HAL2 0.090000 1.0080 0 44795 HW 9 PET C1 CD 0.750000 12.0110 0 44796 HW 9 PET O11 OB -0.550000 15.9990 0 44797 HW 9 PET O12 OH1 -0.610000 15.9990 0 44798 HW 9 PET CG CAP -0.030000 12.0110 0 44799 HW 9 PET H12 H 0.440000 1.0080 0 44800 HW 9 PET CD1 CAP -0.115000 12.0110 0 44801 HW 9 PET HD1 HP 0.115000 1.0080 0 44802 HW 9 PET CE1 CAP -0.115000 12.0110 0 44803 HW 9 PET HE1 HP 0.115000 1.0080 0 44804 HW 9 PET CD2 CAP -0.115000 12.0110 0 44805 HW 9 PET HD2 HP 0.115000 1.0080 0 44806 HW 9 PET CE2 CAP -0.115000 12.0110 0 44807 HW 9 PET HE2 HP 0.115000 1.0080 0 44808 HW 9 PET CZ CAP 0.100000 12.0110 0 44809 HW 9 PET C2 CL 0.630000 12.0110 0 44810 HW 9 PET O21 OBL -0.520000 15.9990 0 44811 HW 9 PET O22 OSL -0.340000 15.9990 0 44812 HW 9 PET C4 CTL2 -0.050000 12.0110 0 44813 HW 9 PET H41 HAL2 0.090000 1.0080 0 44814 HW 9 PET H42 HAL2 0.090000 1.0080 0 44815 HX 1 PET C2 CD 0.750000 12.0110 0 44816 HX 1 PET O21 OB -0.550000 15.9990 0 44817 HX 1 PET O22 OH1 -0.610000 15.9990 0 44818 HX 1 PET CZ CAP -0.030000 12.0110 0 44819 HX 1 PET H22 H 0.440000 1.0080 0 44820 HX 1 PET CD1 CAP -0.115000 12.0110 0 44821 HX 1 PET HD1 HP 0.115000 1.0080 0 44822 HX 1 PET CE1 CAP -0.115000 12.0110 0 44823 HX 1 PET HE1 HP 0.115000 1.0080 0 44824 HX 1 PET CD2 CAP -0.115000 12.0110 0 44825 HX 1 PET HD2 HP 0.115000 1.0080 0 44826 HX 1 PET CE2 CAP -0.115000 12.0110 0 44827 HX 1 PET HE2 HP 0.115000 1.0080 0 44828 HX 1 PET CG CAP 0.100000 12.0110 0 44829 HX 1 PET C1 CL 0.630000 12.0110 0 44830 HX 1 PET O11 OBL -0.520000 15.9990 0 44831 HX 1 PET O12 OSL -0.340000 15.9990 0 44832 HX 1 PET C3 CTL2 -0.050000 12.0110 0 44833 HX 1 PET H31 HAL2 0.090000 1.0080 0 44834 HX 1 PET H32 HAL2 0.090000 1.0080 0 44835 HX 2 PET CD1 CAP -0.115000 12.0110 0 44836 HX 2 PET HD1 HP 0.115000 1.0080 0 44837 HX 2 PET CE1 CAP -0.115000 12.0110 0 44838 HX 2 PET HE1 HP 0.115000 1.0080 0 44839 HX 2 PET CD2 CAP -0.115000 12.0110 0 44840 HX 2 PET HD2 HP 0.115000 1.0080 0 44841 HX 2 PET CE2 CAP -0.115000 12.0110 0 44842 HX 2 PET HE2 HP 0.115000 1.0080 0 44843 HX 2 PET CG CAP 0.100000 12.0110 0 44844 HX 2 PET C1 CL 0.630000 12.0110 0 44845 HX 2 PET O11 OBL -0.520000 15.9990 0 44846 HX 2 PET O12 OSL -0.340000 15.9990 0 44847 HX 2 PET C3 CTL2 -0.050000 12.0110 0 44848 HX 2 PET H31 HAL2 0.090000 1.0080 0 44849 HX 2 PET H32 HAL2 0.090000 1.0080 0 44850 HX 2 PET CZ CAP 0.100000 12.0110 0 44851 HX 2 PET C2 CL 0.630000 12.0110 0 44852 HX 2 PET O21 OBL -0.520000 15.9990 0 44853 HX 2 PET O22 OSL -0.340000 15.9990 0 44854 HX 2 PET C4 CTL2 -0.050000 12.0110 0 44855 HX 2 PET H41 HAL2 0.090000 1.0080 0 44856 HX 2 PET H42 HAL2 0.090000 1.0080 0 44857 HX 3 PET CD1 CAP -0.115000 12.0110 0 44858 HX 3 PET HD1 HP 0.115000 1.0080 0 44859 HX 3 PET CE1 CAP -0.115000 12.0110 0 44860 HX 3 PET HE1 HP 0.115000 1.0080 0 44861 HX 3 PET CD2 CAP -0.115000 12.0110 0 44862 HX 3 PET HD2 HP 0.115000 1.0080 0 44863 HX 3 PET CE2 CAP -0.115000 12.0110 0 44864 HX 3 PET HE2 HP 0.115000 1.0080 0 44865 HX 3 PET CG CAP 0.100000 12.0110 0 44866 HX 3 PET C1 CL 0.630000 12.0110 0 44867 HX 3 PET O11 OBL -0.520000 15.9990 0 44868 HX 3 PET O12 OSL -0.340000 15.9990 0 44869 HX 3 PET C3 CTL2 -0.050000 12.0110 0 44870 HX 3 PET H31 HAL2 0.090000 1.0080 0 44871 HX 3 PET H32 HAL2 0.090000 1.0080 0 44872 HX 3 PET CZ CAP 0.100000 12.0110 0 44873 HX 3 PET C2 CL 0.630000 12.0110 0 44874 HX 3 PET O21 OBL -0.520000 15.9990 0 44875 HX 3 PET O22 OSL -0.340000 15.9990 0 44876 HX 3 PET C4 CTL2 -0.050000 12.0110 0 44877 HX 3 PET H41 HAL2 0.090000 1.0080 0 44878 HX 3 PET H42 HAL2 0.090000 1.0080 0 44879 HX 4 PET CD1 CAP -0.115000 12.0110 0 44880 HX 4 PET HD1 HP 0.115000 1.0080 0 44881 HX 4 PET CE1 CAP -0.115000 12.0110 0 44882 HX 4 PET HE1 HP 0.115000 1.0080 0 44883 HX 4 PET CD2 CAP -0.115000 12.0110 0 44884 HX 4 PET HD2 HP 0.115000 1.0080 0 44885 HX 4 PET CE2 CAP -0.115000 12.0110 0 44886 HX 4 PET HE2 HP 0.115000 1.0080 0 44887 HX 4 PET CG CAP 0.100000 12.0110 0 44888 HX 4 PET C1 CL 0.630000 12.0110 0 44889 HX 4 PET O11 OBL -0.520000 15.9990 0 44890 HX 4 PET O12 OSL -0.340000 15.9990 0 44891 HX 4 PET C3 CTL2 -0.050000 12.0110 0 44892 HX 4 PET H31 HAL2 0.090000 1.0080 0 44893 HX 4 PET H32 HAL2 0.090000 1.0080 0 44894 HX 4 PET CZ CAP 0.100000 12.0110 0 44895 HX 4 PET C2 CL 0.630000 12.0110 0 44896 HX 4 PET O21 OBL -0.520000 15.9990 0 44897 HX 4 PET O22 OSL -0.340000 15.9990 0 44898 HX 4 PET C4 CTL2 -0.050000 12.0110 0 44899 HX 4 PET H41 HAL2 0.090000 1.0080 0 44900 HX 4 PET H42 HAL2 0.090000 1.0080 0 44901 HX 5 PET CD1 CAP -0.115000 12.0110 0 44902 HX 5 PET HD1 HP 0.115000 1.0080 0 44903 HX 5 PET CE1 CAP -0.115000 12.0110 0 44904 HX 5 PET HE1 HP 0.115000 1.0080 0 44905 HX 5 PET CD2 CAP -0.115000 12.0110 0 44906 HX 5 PET HD2 HP 0.115000 1.0080 0 44907 HX 5 PET CE2 CAP -0.115000 12.0110 0 44908 HX 5 PET HE2 HP 0.115000 1.0080 0 44909 HX 5 PET CG CAP 0.100000 12.0110 0 44910 HX 5 PET C1 CL 0.630000 12.0110 0 44911 HX 5 PET O11 OBL -0.520000 15.9990 0 44912 HX 5 PET O12 OSL -0.340000 15.9990 0 44913 HX 5 PET C3 CTL2 -0.050000 12.0110 0 44914 HX 5 PET H31 HAL2 0.090000 1.0080 0 44915 HX 5 PET H32 HAL2 0.090000 1.0080 0 44916 HX 5 PET CZ CAP 0.100000 12.0110 0 44917 HX 5 PET C2 CL 0.630000 12.0110 0 44918 HX 5 PET O21 OBL -0.520000 15.9990 0 44919 HX 5 PET O22 OSL -0.340000 15.9990 0 44920 HX 5 PET C4 CTL2 -0.050000 12.0110 0 44921 HX 5 PET H41 HAL2 0.090000 1.0080 0 44922 HX 5 PET H42 HAL2 0.090000 1.0080 0 44923 HX 6 PET CD1 CAP -0.115000 12.0110 0 44924 HX 6 PET HD1 HP 0.115000 1.0080 0 44925 HX 6 PET CE1 CAP -0.115000 12.0110 0 44926 HX 6 PET HE1 HP 0.115000 1.0080 0 44927 HX 6 PET CD2 CAP -0.115000 12.0110 0 44928 HX 6 PET HD2 HP 0.115000 1.0080 0 44929 HX 6 PET CE2 CAP -0.115000 12.0110 0 44930 HX 6 PET HE2 HP 0.115000 1.0080 0 44931 HX 6 PET CG CAP 0.100000 12.0110 0 44932 HX 6 PET C1 CL 0.630000 12.0110 0 44933 HX 6 PET O11 OBL -0.520000 15.9990 0 44934 HX 6 PET O12 OSL -0.340000 15.9990 0 44935 HX 6 PET C3 CTL2 -0.050000 12.0110 0 44936 HX 6 PET H31 HAL2 0.090000 1.0080 0 44937 HX 6 PET H32 HAL2 0.090000 1.0080 0 44938 HX 6 PET CZ CAP 0.100000 12.0110 0 44939 HX 6 PET C2 CL 0.630000 12.0110 0 44940 HX 6 PET O21 OBL -0.520000 15.9990 0 44941 HX 6 PET O22 OSL -0.340000 15.9990 0 44942 HX 6 PET C4 CTL2 -0.050000 12.0110 0 44943 HX 6 PET H41 HAL2 0.090000 1.0080 0 44944 HX 6 PET H42 HAL2 0.090000 1.0080 0 44945 HX 7 PET CD1 CAP -0.115000 12.0110 0 44946 HX 7 PET HD1 HP 0.115000 1.0080 0 44947 HX 7 PET CE1 CAP -0.115000 12.0110 0 44948 HX 7 PET HE1 HP 0.115000 1.0080 0 44949 HX 7 PET CD2 CAP -0.115000 12.0110 0 44950 HX 7 PET HD2 HP 0.115000 1.0080 0 44951 HX 7 PET CE2 CAP -0.115000 12.0110 0 44952 HX 7 PET HE2 HP 0.115000 1.0080 0 44953 HX 7 PET CG CAP 0.100000 12.0110 0 44954 HX 7 PET C1 CL 0.630000 12.0110 0 44955 HX 7 PET O11 OBL -0.520000 15.9990 0 44956 HX 7 PET O12 OSL -0.340000 15.9990 0 44957 HX 7 PET C3 CTL2 -0.050000 12.0110 0 44958 HX 7 PET H31 HAL2 0.090000 1.0080 0 44959 HX 7 PET H32 HAL2 0.090000 1.0080 0 44960 HX 7 PET CZ CAP 0.100000 12.0110 0 44961 HX 7 PET C2 CL 0.630000 12.0110 0 44962 HX 7 PET O21 OBL -0.520000 15.9990 0 44963 HX 7 PET O22 OSL -0.340000 15.9990 0 44964 HX 7 PET C4 CTL2 -0.050000 12.0110 0 44965 HX 7 PET H41 HAL2 0.090000 1.0080 0 44966 HX 7 PET H42 HAL2 0.090000 1.0080 0 44967 HX 8 PET CD1 CAP -0.115000 12.0110 0 44968 HX 8 PET HD1 HP 0.115000 1.0080 0 44969 HX 8 PET CE1 CAP -0.115000 12.0110 0 44970 HX 8 PET HE1 HP 0.115000 1.0080 0 44971 HX 8 PET CD2 CAP -0.115000 12.0110 0 44972 HX 8 PET HD2 HP 0.115000 1.0080 0 44973 HX 8 PET CE2 CAP -0.115000 12.0110 0 44974 HX 8 PET HE2 HP 0.115000 1.0080 0 44975 HX 8 PET CG CAP 0.100000 12.0110 0 44976 HX 8 PET C1 CL 0.630000 12.0110 0 44977 HX 8 PET O11 OBL -0.520000 15.9990 0 44978 HX 8 PET O12 OSL -0.340000 15.9990 0 44979 HX 8 PET C3 CTL2 -0.050000 12.0110 0 44980 HX 8 PET H31 HAL2 0.090000 1.0080 0 44981 HX 8 PET H32 HAL2 0.090000 1.0080 0 44982 HX 8 PET CZ CAP 0.100000 12.0110 0 44983 HX 8 PET C2 CL 0.630000 12.0110 0 44984 HX 8 PET O21 OBL -0.520000 15.9990 0 44985 HX 8 PET O22 OSL -0.340000 15.9990 0 44986 HX 8 PET C4 CTL2 -0.050000 12.0110 0 44987 HX 8 PET H41 HAL2 0.090000 1.0080 0 44988 HX 8 PET H42 HAL2 0.090000 1.0080 0 44989 HX 9 PET C1 CD 0.750000 12.0110 0 44990 HX 9 PET O11 OB -0.550000 15.9990 0 44991 HX 9 PET O12 OH1 -0.610000 15.9990 0 44992 HX 9 PET CG CAP -0.030000 12.0110 0 44993 HX 9 PET H12 H 0.440000 1.0080 0 44994 HX 9 PET CD1 CAP -0.115000 12.0110 0 44995 HX 9 PET HD1 HP 0.115000 1.0080 0 44996 HX 9 PET CE1 CAP -0.115000 12.0110 0 44997 HX 9 PET HE1 HP 0.115000 1.0080 0 44998 HX 9 PET CD2 CAP -0.115000 12.0110 0 44999 HX 9 PET HD2 HP 0.115000 1.0080 0 45000 HX 9 PET CE2 CAP -0.115000 12.0110 0 45001 HX 9 PET HE2 HP 0.115000 1.0080 0 45002 HX 9 PET CZ CAP 0.100000 12.0110 0 45003 HX 9 PET C2 CL 0.630000 12.0110 0 45004 HX 9 PET O21 OBL -0.520000 15.9990 0 45005 HX 9 PET O22 OSL -0.340000 15.9990 0 45006 HX 9 PET C4 CTL2 -0.050000 12.0110 0 45007 HX 9 PET H41 HAL2 0.090000 1.0080 0 45008 HX 9 PET H42 HAL2 0.090000 1.0080 0 45009 HY 1 PET C2 CD 0.750000 12.0110 0 45010 HY 1 PET O21 OB -0.550000 15.9990 0 45011 HY 1 PET O22 OH1 -0.610000 15.9990 0 45012 HY 1 PET CZ CAP -0.030000 12.0110 0 45013 HY 1 PET H22 H 0.440000 1.0080 0 45014 HY 1 PET CD1 CAP -0.115000 12.0110 0 45015 HY 1 PET HD1 HP 0.115000 1.0080 0 45016 HY 1 PET CE1 CAP -0.115000 12.0110 0 45017 HY 1 PET HE1 HP 0.115000 1.0080 0 45018 HY 1 PET CD2 CAP -0.115000 12.0110 0 45019 HY 1 PET HD2 HP 0.115000 1.0080 0 45020 HY 1 PET CE2 CAP -0.115000 12.0110 0 45021 HY 1 PET HE2 HP 0.115000 1.0080 0 45022 HY 1 PET CG CAP 0.100000 12.0110 0 45023 HY 1 PET C1 CL 0.630000 12.0110 0 45024 HY 1 PET O11 OBL -0.520000 15.9990 0 45025 HY 1 PET O12 OSL -0.340000 15.9990 0 45026 HY 1 PET C3 CTL2 -0.050000 12.0110 0 45027 HY 1 PET H31 HAL2 0.090000 1.0080 0 45028 HY 1 PET H32 HAL2 0.090000 1.0080 0 45029 HY 2 PET CD1 CAP -0.115000 12.0110 0 45030 HY 2 PET HD1 HP 0.115000 1.0080 0 45031 HY 2 PET CE1 CAP -0.115000 12.0110 0 45032 HY 2 PET HE1 HP 0.115000 1.0080 0 45033 HY 2 PET CD2 CAP -0.115000 12.0110 0 45034 HY 2 PET HD2 HP 0.115000 1.0080 0 45035 HY 2 PET CE2 CAP -0.115000 12.0110 0 45036 HY 2 PET HE2 HP 0.115000 1.0080 0 45037 HY 2 PET CG CAP 0.100000 12.0110 0 45038 HY 2 PET C1 CL 0.630000 12.0110 0 45039 HY 2 PET O11 OBL -0.520000 15.9990 0 45040 HY 2 PET O12 OSL -0.340000 15.9990 0 45041 HY 2 PET C3 CTL2 -0.050000 12.0110 0 45042 HY 2 PET H31 HAL2 0.090000 1.0080 0 45043 HY 2 PET H32 HAL2 0.090000 1.0080 0 45044 HY 2 PET CZ CAP 0.100000 12.0110 0 45045 HY 2 PET C2 CL 0.630000 12.0110 0 45046 HY 2 PET O21 OBL -0.520000 15.9990 0 45047 HY 2 PET O22 OSL -0.340000 15.9990 0 45048 HY 2 PET C4 CTL2 -0.050000 12.0110 0 45049 HY 2 PET H41 HAL2 0.090000 1.0080 0 45050 HY 2 PET H42 HAL2 0.090000 1.0080 0 45051 HY 3 PET CD1 CAP -0.115000 12.0110 0 45052 HY 3 PET HD1 HP 0.115000 1.0080 0 45053 HY 3 PET CE1 CAP -0.115000 12.0110 0 45054 HY 3 PET HE1 HP 0.115000 1.0080 0 45055 HY 3 PET CD2 CAP -0.115000 12.0110 0 45056 HY 3 PET HD2 HP 0.115000 1.0080 0 45057 HY 3 PET CE2 CAP -0.115000 12.0110 0 45058 HY 3 PET HE2 HP 0.115000 1.0080 0 45059 HY 3 PET CG CAP 0.100000 12.0110 0 45060 HY 3 PET C1 CL 0.630000 12.0110 0 45061 HY 3 PET O11 OBL -0.520000 15.9990 0 45062 HY 3 PET O12 OSL -0.340000 15.9990 0 45063 HY 3 PET C3 CTL2 -0.050000 12.0110 0 45064 HY 3 PET H31 HAL2 0.090000 1.0080 0 45065 HY 3 PET H32 HAL2 0.090000 1.0080 0 45066 HY 3 PET CZ CAP 0.100000 12.0110 0 45067 HY 3 PET C2 CL 0.630000 12.0110 0 45068 HY 3 PET O21 OBL -0.520000 15.9990 0 45069 HY 3 PET O22 OSL -0.340000 15.9990 0 45070 HY 3 PET C4 CTL2 -0.050000 12.0110 0 45071 HY 3 PET H41 HAL2 0.090000 1.0080 0 45072 HY 3 PET H42 HAL2 0.090000 1.0080 0 45073 HY 4 PET CD1 CAP -0.115000 12.0110 0 45074 HY 4 PET HD1 HP 0.115000 1.0080 0 45075 HY 4 PET CE1 CAP -0.115000 12.0110 0 45076 HY 4 PET HE1 HP 0.115000 1.0080 0 45077 HY 4 PET CD2 CAP -0.115000 12.0110 0 45078 HY 4 PET HD2 HP 0.115000 1.0080 0 45079 HY 4 PET CE2 CAP -0.115000 12.0110 0 45080 HY 4 PET HE2 HP 0.115000 1.0080 0 45081 HY 4 PET CG CAP 0.100000 12.0110 0 45082 HY 4 PET C1 CL 0.630000 12.0110 0 45083 HY 4 PET O11 OBL -0.520000 15.9990 0 45084 HY 4 PET O12 OSL -0.340000 15.9990 0 45085 HY 4 PET C3 CTL2 -0.050000 12.0110 0 45086 HY 4 PET H31 HAL2 0.090000 1.0080 0 45087 HY 4 PET H32 HAL2 0.090000 1.0080 0 45088 HY 4 PET CZ CAP 0.100000 12.0110 0 45089 HY 4 PET C2 CL 0.630000 12.0110 0 45090 HY 4 PET O21 OBL -0.520000 15.9990 0 45091 HY 4 PET O22 OSL -0.340000 15.9990 0 45092 HY 4 PET C4 CTL2 -0.050000 12.0110 0 45093 HY 4 PET H41 HAL2 0.090000 1.0080 0 45094 HY 4 PET H42 HAL2 0.090000 1.0080 0 45095 HY 5 PET CD1 CAP -0.115000 12.0110 0 45096 HY 5 PET HD1 HP 0.115000 1.0080 0 45097 HY 5 PET CE1 CAP -0.115000 12.0110 0 45098 HY 5 PET HE1 HP 0.115000 1.0080 0 45099 HY 5 PET CD2 CAP -0.115000 12.0110 0 45100 HY 5 PET HD2 HP 0.115000 1.0080 0 45101 HY 5 PET CE2 CAP -0.115000 12.0110 0 45102 HY 5 PET HE2 HP 0.115000 1.0080 0 45103 HY 5 PET CG CAP 0.100000 12.0110 0 45104 HY 5 PET C1 CL 0.630000 12.0110 0 45105 HY 5 PET O11 OBL -0.520000 15.9990 0 45106 HY 5 PET O12 OSL -0.340000 15.9990 0 45107 HY 5 PET C3 CTL2 -0.050000 12.0110 0 45108 HY 5 PET H31 HAL2 0.090000 1.0080 0 45109 HY 5 PET H32 HAL2 0.090000 1.0080 0 45110 HY 5 PET CZ CAP 0.100000 12.0110 0 45111 HY 5 PET C2 CL 0.630000 12.0110 0 45112 HY 5 PET O21 OBL -0.520000 15.9990 0 45113 HY 5 PET O22 OSL -0.340000 15.9990 0 45114 HY 5 PET C4 CTL2 -0.050000 12.0110 0 45115 HY 5 PET H41 HAL2 0.090000 1.0080 0 45116 HY 5 PET H42 HAL2 0.090000 1.0080 0 45117 HY 6 PET CD1 CAP -0.115000 12.0110 0 45118 HY 6 PET HD1 HP 0.115000 1.0080 0 45119 HY 6 PET CE1 CAP -0.115000 12.0110 0 45120 HY 6 PET HE1 HP 0.115000 1.0080 0 45121 HY 6 PET CD2 CAP -0.115000 12.0110 0 45122 HY 6 PET HD2 HP 0.115000 1.0080 0 45123 HY 6 PET CE2 CAP -0.115000 12.0110 0 45124 HY 6 PET HE2 HP 0.115000 1.0080 0 45125 HY 6 PET CG CAP 0.100000 12.0110 0 45126 HY 6 PET C1 CL 0.630000 12.0110 0 45127 HY 6 PET O11 OBL -0.520000 15.9990 0 45128 HY 6 PET O12 OSL -0.340000 15.9990 0 45129 HY 6 PET C3 CTL2 -0.050000 12.0110 0 45130 HY 6 PET H31 HAL2 0.090000 1.0080 0 45131 HY 6 PET H32 HAL2 0.090000 1.0080 0 45132 HY 6 PET CZ CAP 0.100000 12.0110 0 45133 HY 6 PET C2 CL 0.630000 12.0110 0 45134 HY 6 PET O21 OBL -0.520000 15.9990 0 45135 HY 6 PET O22 OSL -0.340000 15.9990 0 45136 HY 6 PET C4 CTL2 -0.050000 12.0110 0 45137 HY 6 PET H41 HAL2 0.090000 1.0080 0 45138 HY 6 PET H42 HAL2 0.090000 1.0080 0 45139 HY 7 PET CD1 CAP -0.115000 12.0110 0 45140 HY 7 PET HD1 HP 0.115000 1.0080 0 45141 HY 7 PET CE1 CAP -0.115000 12.0110 0 45142 HY 7 PET HE1 HP 0.115000 1.0080 0 45143 HY 7 PET CD2 CAP -0.115000 12.0110 0 45144 HY 7 PET HD2 HP 0.115000 1.0080 0 45145 HY 7 PET CE2 CAP -0.115000 12.0110 0 45146 HY 7 PET HE2 HP 0.115000 1.0080 0 45147 HY 7 PET CG CAP 0.100000 12.0110 0 45148 HY 7 PET C1 CL 0.630000 12.0110 0 45149 HY 7 PET O11 OBL -0.520000 15.9990 0 45150 HY 7 PET O12 OSL -0.340000 15.9990 0 45151 HY 7 PET C3 CTL2 -0.050000 12.0110 0 45152 HY 7 PET H31 HAL2 0.090000 1.0080 0 45153 HY 7 PET H32 HAL2 0.090000 1.0080 0 45154 HY 7 PET CZ CAP 0.100000 12.0110 0 45155 HY 7 PET C2 CL 0.630000 12.0110 0 45156 HY 7 PET O21 OBL -0.520000 15.9990 0 45157 HY 7 PET O22 OSL -0.340000 15.9990 0 45158 HY 7 PET C4 CTL2 -0.050000 12.0110 0 45159 HY 7 PET H41 HAL2 0.090000 1.0080 0 45160 HY 7 PET H42 HAL2 0.090000 1.0080 0 45161 HY 8 PET CD1 CAP -0.115000 12.0110 0 45162 HY 8 PET HD1 HP 0.115000 1.0080 0 45163 HY 8 PET CE1 CAP -0.115000 12.0110 0 45164 HY 8 PET HE1 HP 0.115000 1.0080 0 45165 HY 8 PET CD2 CAP -0.115000 12.0110 0 45166 HY 8 PET HD2 HP 0.115000 1.0080 0 45167 HY 8 PET CE2 CAP -0.115000 12.0110 0 45168 HY 8 PET HE2 HP 0.115000 1.0080 0 45169 HY 8 PET CG CAP 0.100000 12.0110 0 45170 HY 8 PET C1 CL 0.630000 12.0110 0 45171 HY 8 PET O11 OBL -0.520000 15.9990 0 45172 HY 8 PET O12 OSL -0.340000 15.9990 0 45173 HY 8 PET C3 CTL2 -0.050000 12.0110 0 45174 HY 8 PET H31 HAL2 0.090000 1.0080 0 45175 HY 8 PET H32 HAL2 0.090000 1.0080 0 45176 HY 8 PET CZ CAP 0.100000 12.0110 0 45177 HY 8 PET C2 CL 0.630000 12.0110 0 45178 HY 8 PET O21 OBL -0.520000 15.9990 0 45179 HY 8 PET O22 OSL -0.340000 15.9990 0 45180 HY 8 PET C4 CTL2 -0.050000 12.0110 0 45181 HY 8 PET H41 HAL2 0.090000 1.0080 0 45182 HY 8 PET H42 HAL2 0.090000 1.0080 0 45183 HY 9 PET C1 CD 0.750000 12.0110 0 45184 HY 9 PET O11 OB -0.550000 15.9990 0 45185 HY 9 PET O12 OH1 -0.610000 15.9990 0 45186 HY 9 PET CG CAP -0.030000 12.0110 0 45187 HY 9 PET H12 H 0.440000 1.0080 0 45188 HY 9 PET CD1 CAP -0.115000 12.0110 0 45189 HY 9 PET HD1 HP 0.115000 1.0080 0 45190 HY 9 PET CE1 CAP -0.115000 12.0110 0 45191 HY 9 PET HE1 HP 0.115000 1.0080 0 45192 HY 9 PET CD2 CAP -0.115000 12.0110 0 45193 HY 9 PET HD2 HP 0.115000 1.0080 0 45194 HY 9 PET CE2 CAP -0.115000 12.0110 0 45195 HY 9 PET HE2 HP 0.115000 1.0080 0 45196 HY 9 PET CZ CAP 0.100000 12.0110 0 45197 HY 9 PET C2 CL 0.630000 12.0110 0 45198 HY 9 PET O21 OBL -0.520000 15.9990 0 45199 HY 9 PET O22 OSL -0.340000 15.9990 0 45200 HY 9 PET C4 CTL2 -0.050000 12.0110 0 45201 HY 9 PET H41 HAL2 0.090000 1.0080 0 45202 HY 9 PET H42 HAL2 0.090000 1.0080 0 45203 HZ 1 PET C2 CD 0.750000 12.0110 0 45204 HZ 1 PET O21 OB -0.550000 15.9990 0 45205 HZ 1 PET O22 OH1 -0.610000 15.9990 0 45206 HZ 1 PET CZ CAP -0.030000 12.0110 0 45207 HZ 1 PET H22 H 0.440000 1.0080 0 45208 HZ 1 PET CD1 CAP -0.115000 12.0110 0 45209 HZ 1 PET HD1 HP 0.115000 1.0080 0 45210 HZ 1 PET CE1 CAP -0.115000 12.0110 0 45211 HZ 1 PET HE1 HP 0.115000 1.0080 0 45212 HZ 1 PET CD2 CAP -0.115000 12.0110 0 45213 HZ 1 PET HD2 HP 0.115000 1.0080 0 45214 HZ 1 PET CE2 CAP -0.115000 12.0110 0 45215 HZ 1 PET HE2 HP 0.115000 1.0080 0 45216 HZ 1 PET CG CAP 0.100000 12.0110 0 45217 HZ 1 PET C1 CL 0.630000 12.0110 0 45218 HZ 1 PET O11 OBL -0.520000 15.9990 0 45219 HZ 1 PET O12 OSL -0.340000 15.9990 0 45220 HZ 1 PET C3 CTL2 -0.050000 12.0110 0 45221 HZ 1 PET H31 HAL2 0.090000 1.0080 0 45222 HZ 1 PET H32 HAL2 0.090000 1.0080 0 45223 HZ 2 PET CD1 CAP -0.115000 12.0110 0 45224 HZ 2 PET HD1 HP 0.115000 1.0080 0 45225 HZ 2 PET CE1 CAP -0.115000 12.0110 0 45226 HZ 2 PET HE1 HP 0.115000 1.0080 0 45227 HZ 2 PET CD2 CAP -0.115000 12.0110 0 45228 HZ 2 PET HD2 HP 0.115000 1.0080 0 45229 HZ 2 PET CE2 CAP -0.115000 12.0110 0 45230 HZ 2 PET HE2 HP 0.115000 1.0080 0 45231 HZ 2 PET CG CAP 0.100000 12.0110 0 45232 HZ 2 PET C1 CL 0.630000 12.0110 0 45233 HZ 2 PET O11 OBL -0.520000 15.9990 0 45234 HZ 2 PET O12 OSL -0.340000 15.9990 0 45235 HZ 2 PET C3 CTL2 -0.050000 12.0110 0 45236 HZ 2 PET H31 HAL2 0.090000 1.0080 0 45237 HZ 2 PET H32 HAL2 0.090000 1.0080 0 45238 HZ 2 PET CZ CAP 0.100000 12.0110 0 45239 HZ 2 PET C2 CL 0.630000 12.0110 0 45240 HZ 2 PET O21 OBL -0.520000 15.9990 0 45241 HZ 2 PET O22 OSL -0.340000 15.9990 0 45242 HZ 2 PET C4 CTL2 -0.050000 12.0110 0 45243 HZ 2 PET H41 HAL2 0.090000 1.0080 0 45244 HZ 2 PET H42 HAL2 0.090000 1.0080 0 45245 HZ 3 PET CD1 CAP -0.115000 12.0110 0 45246 HZ 3 PET HD1 HP 0.115000 1.0080 0 45247 HZ 3 PET CE1 CAP -0.115000 12.0110 0 45248 HZ 3 PET HE1 HP 0.115000 1.0080 0 45249 HZ 3 PET CD2 CAP -0.115000 12.0110 0 45250 HZ 3 PET HD2 HP 0.115000 1.0080 0 45251 HZ 3 PET CE2 CAP -0.115000 12.0110 0 45252 HZ 3 PET HE2 HP 0.115000 1.0080 0 45253 HZ 3 PET CG CAP 0.100000 12.0110 0 45254 HZ 3 PET C1 CL 0.630000 12.0110 0 45255 HZ 3 PET O11 OBL -0.520000 15.9990 0 45256 HZ 3 PET O12 OSL -0.340000 15.9990 0 45257 HZ 3 PET C3 CTL2 -0.050000 12.0110 0 45258 HZ 3 PET H31 HAL2 0.090000 1.0080 0 45259 HZ 3 PET H32 HAL2 0.090000 1.0080 0 45260 HZ 3 PET CZ CAP 0.100000 12.0110 0 45261 HZ 3 PET C2 CL 0.630000 12.0110 0 45262 HZ 3 PET O21 OBL -0.520000 15.9990 0 45263 HZ 3 PET O22 OSL -0.340000 15.9990 0 45264 HZ 3 PET C4 CTL2 -0.050000 12.0110 0 45265 HZ 3 PET H41 HAL2 0.090000 1.0080 0 45266 HZ 3 PET H42 HAL2 0.090000 1.0080 0 45267 HZ 4 PET CD1 CAP -0.115000 12.0110 0 45268 HZ 4 PET HD1 HP 0.115000 1.0080 0 45269 HZ 4 PET CE1 CAP -0.115000 12.0110 0 45270 HZ 4 PET HE1 HP 0.115000 1.0080 0 45271 HZ 4 PET CD2 CAP -0.115000 12.0110 0 45272 HZ 4 PET HD2 HP 0.115000 1.0080 0 45273 HZ 4 PET CE2 CAP -0.115000 12.0110 0 45274 HZ 4 PET HE2 HP 0.115000 1.0080 0 45275 HZ 4 PET CG CAP 0.100000 12.0110 0 45276 HZ 4 PET C1 CL 0.630000 12.0110 0 45277 HZ 4 PET O11 OBL -0.520000 15.9990 0 45278 HZ 4 PET O12 OSL -0.340000 15.9990 0 45279 HZ 4 PET C3 CTL2 -0.050000 12.0110 0 45280 HZ 4 PET H31 HAL2 0.090000 1.0080 0 45281 HZ 4 PET H32 HAL2 0.090000 1.0080 0 45282 HZ 4 PET CZ CAP 0.100000 12.0110 0 45283 HZ 4 PET C2 CL 0.630000 12.0110 0 45284 HZ 4 PET O21 OBL -0.520000 15.9990 0 45285 HZ 4 PET O22 OSL -0.340000 15.9990 0 45286 HZ 4 PET C4 CTL2 -0.050000 12.0110 0 45287 HZ 4 PET H41 HAL2 0.090000 1.0080 0 45288 HZ 4 PET H42 HAL2 0.090000 1.0080 0 45289 HZ 5 PET CD1 CAP -0.115000 12.0110 0 45290 HZ 5 PET HD1 HP 0.115000 1.0080 0 45291 HZ 5 PET CE1 CAP -0.115000 12.0110 0 45292 HZ 5 PET HE1 HP 0.115000 1.0080 0 45293 HZ 5 PET CD2 CAP -0.115000 12.0110 0 45294 HZ 5 PET HD2 HP 0.115000 1.0080 0 45295 HZ 5 PET CE2 CAP -0.115000 12.0110 0 45296 HZ 5 PET HE2 HP 0.115000 1.0080 0 45297 HZ 5 PET CG CAP 0.100000 12.0110 0 45298 HZ 5 PET C1 CL 0.630000 12.0110 0 45299 HZ 5 PET O11 OBL -0.520000 15.9990 0 45300 HZ 5 PET O12 OSL -0.340000 15.9990 0 45301 HZ 5 PET C3 CTL2 -0.050000 12.0110 0 45302 HZ 5 PET H31 HAL2 0.090000 1.0080 0 45303 HZ 5 PET H32 HAL2 0.090000 1.0080 0 45304 HZ 5 PET CZ CAP 0.100000 12.0110 0 45305 HZ 5 PET C2 CL 0.630000 12.0110 0 45306 HZ 5 PET O21 OBL -0.520000 15.9990 0 45307 HZ 5 PET O22 OSL -0.340000 15.9990 0 45308 HZ 5 PET C4 CTL2 -0.050000 12.0110 0 45309 HZ 5 PET H41 HAL2 0.090000 1.0080 0 45310 HZ 5 PET H42 HAL2 0.090000 1.0080 0 45311 HZ 6 PET CD1 CAP -0.115000 12.0110 0 45312 HZ 6 PET HD1 HP 0.115000 1.0080 0 45313 HZ 6 PET CE1 CAP -0.115000 12.0110 0 45314 HZ 6 PET HE1 HP 0.115000 1.0080 0 45315 HZ 6 PET CD2 CAP -0.115000 12.0110 0 45316 HZ 6 PET HD2 HP 0.115000 1.0080 0 45317 HZ 6 PET CE2 CAP -0.115000 12.0110 0 45318 HZ 6 PET HE2 HP 0.115000 1.0080 0 45319 HZ 6 PET CG CAP 0.100000 12.0110 0 45320 HZ 6 PET C1 CL 0.630000 12.0110 0 45321 HZ 6 PET O11 OBL -0.520000 15.9990 0 45322 HZ 6 PET O12 OSL -0.340000 15.9990 0 45323 HZ 6 PET C3 CTL2 -0.050000 12.0110 0 45324 HZ 6 PET H31 HAL2 0.090000 1.0080 0 45325 HZ 6 PET H32 HAL2 0.090000 1.0080 0 45326 HZ 6 PET CZ CAP 0.100000 12.0110 0 45327 HZ 6 PET C2 CL 0.630000 12.0110 0 45328 HZ 6 PET O21 OBL -0.520000 15.9990 0 45329 HZ 6 PET O22 OSL -0.340000 15.9990 0 45330 HZ 6 PET C4 CTL2 -0.050000 12.0110 0 45331 HZ 6 PET H41 HAL2 0.090000 1.0080 0 45332 HZ 6 PET H42 HAL2 0.090000 1.0080 0 45333 HZ 7 PET CD1 CAP -0.115000 12.0110 0 45334 HZ 7 PET HD1 HP 0.115000 1.0080 0 45335 HZ 7 PET CE1 CAP -0.115000 12.0110 0 45336 HZ 7 PET HE1 HP 0.115000 1.0080 0 45337 HZ 7 PET CD2 CAP -0.115000 12.0110 0 45338 HZ 7 PET HD2 HP 0.115000 1.0080 0 45339 HZ 7 PET CE2 CAP -0.115000 12.0110 0 45340 HZ 7 PET HE2 HP 0.115000 1.0080 0 45341 HZ 7 PET CG CAP 0.100000 12.0110 0 45342 HZ 7 PET C1 CL 0.630000 12.0110 0 45343 HZ 7 PET O11 OBL -0.520000 15.9990 0 45344 HZ 7 PET O12 OSL -0.340000 15.9990 0 45345 HZ 7 PET C3 CTL2 -0.050000 12.0110 0 45346 HZ 7 PET H31 HAL2 0.090000 1.0080 0 45347 HZ 7 PET H32 HAL2 0.090000 1.0080 0 45348 HZ 7 PET CZ CAP 0.100000 12.0110 0 45349 HZ 7 PET C2 CL 0.630000 12.0110 0 45350 HZ 7 PET O21 OBL -0.520000 15.9990 0 45351 HZ 7 PET O22 OSL -0.340000 15.9990 0 45352 HZ 7 PET C4 CTL2 -0.050000 12.0110 0 45353 HZ 7 PET H41 HAL2 0.090000 1.0080 0 45354 HZ 7 PET H42 HAL2 0.090000 1.0080 0 45355 HZ 8 PET CD1 CAP -0.115000 12.0110 0 45356 HZ 8 PET HD1 HP 0.115000 1.0080 0 45357 HZ 8 PET CE1 CAP -0.115000 12.0110 0 45358 HZ 8 PET HE1 HP 0.115000 1.0080 0 45359 HZ 8 PET CD2 CAP -0.115000 12.0110 0 45360 HZ 8 PET HD2 HP 0.115000 1.0080 0 45361 HZ 8 PET CE2 CAP -0.115000 12.0110 0 45362 HZ 8 PET HE2 HP 0.115000 1.0080 0 45363 HZ 8 PET CG CAP 0.100000 12.0110 0 45364 HZ 8 PET C1 CL 0.630000 12.0110 0 45365 HZ 8 PET O11 OBL -0.520000 15.9990 0 45366 HZ 8 PET O12 OSL -0.340000 15.9990 0 45367 HZ 8 PET C3 CTL2 -0.050000 12.0110 0 45368 HZ 8 PET H31 HAL2 0.090000 1.0080 0 45369 HZ 8 PET H32 HAL2 0.090000 1.0080 0 45370 HZ 8 PET CZ CAP 0.100000 12.0110 0 45371 HZ 8 PET C2 CL 0.630000 12.0110 0 45372 HZ 8 PET O21 OBL -0.520000 15.9990 0 45373 HZ 8 PET O22 OSL -0.340000 15.9990 0 45374 HZ 8 PET C4 CTL2 -0.050000 12.0110 0 45375 HZ 8 PET H41 HAL2 0.090000 1.0080 0 45376 HZ 8 PET H42 HAL2 0.090000 1.0080 0 45377 HZ 9 PET C1 CD 0.750000 12.0110 0 45378 HZ 9 PET O11 OB -0.550000 15.9990 0 45379 HZ 9 PET O12 OH1 -0.610000 15.9990 0 45380 HZ 9 PET CG CAP -0.030000 12.0110 0 45381 HZ 9 PET H12 H 0.440000 1.0080 0 45382 HZ 9 PET CD1 CAP -0.115000 12.0110 0 45383 HZ 9 PET HD1 HP 0.115000 1.0080 0 45384 HZ 9 PET CE1 CAP -0.115000 12.0110 0 45385 HZ 9 PET HE1 HP 0.115000 1.0080 0 45386 HZ 9 PET CD2 CAP -0.115000 12.0110 0 45387 HZ 9 PET HD2 HP 0.115000 1.0080 0 45388 HZ 9 PET CE2 CAP -0.115000 12.0110 0 45389 HZ 9 PET HE2 HP 0.115000 1.0080 0 45390 HZ 9 PET CZ CAP 0.100000 12.0110 0 45391 HZ 9 PET C2 CL 0.630000 12.0110 0 45392 HZ 9 PET O21 OBL -0.520000 15.9990 0 45393 HZ 9 PET O22 OSL -0.340000 15.9990 0 45394 HZ 9 PET C4 CTL2 -0.050000 12.0110 0 45395 HZ 9 PET H41 HAL2 0.090000 1.0080 0 45396 HZ 9 PET H42 HAL2 0.090000 1.0080 0 45397 IA 1 PET C2 CD 0.750000 12.0110 0 45398 IA 1 PET O21 OB -0.550000 15.9990 0 45399 IA 1 PET O22 OH1 -0.610000 15.9990 0 45400 IA 1 PET CZ CAP -0.030000 12.0110 0 45401 IA 1 PET H22 H 0.440000 1.0080 0 45402 IA 1 PET CD1 CAP -0.115000 12.0110 0 45403 IA 1 PET HD1 HP 0.115000 1.0080 0 45404 IA 1 PET CE1 CAP -0.115000 12.0110 0 45405 IA 1 PET HE1 HP 0.115000 1.0080 0 45406 IA 1 PET CD2 CAP -0.115000 12.0110 0 45407 IA 1 PET HD2 HP 0.115000 1.0080 0 45408 IA 1 PET CE2 CAP -0.115000 12.0110 0 45409 IA 1 PET HE2 HP 0.115000 1.0080 0 45410 IA 1 PET CG CAP 0.100000 12.0110 0 45411 IA 1 PET C1 CL 0.630000 12.0110 0 45412 IA 1 PET O11 OBL -0.520000 15.9990 0 45413 IA 1 PET O12 OSL -0.340000 15.9990 0 45414 IA 1 PET C3 CTL2 -0.050000 12.0110 0 45415 IA 1 PET H31 HAL2 0.090000 1.0080 0 45416 IA 1 PET H32 HAL2 0.090000 1.0080 0 45417 IA 2 PET CD1 CAP -0.115000 12.0110 0 45418 IA 2 PET HD1 HP 0.115000 1.0080 0 45419 IA 2 PET CE1 CAP -0.115000 12.0110 0 45420 IA 2 PET HE1 HP 0.115000 1.0080 0 45421 IA 2 PET CD2 CAP -0.115000 12.0110 0 45422 IA 2 PET HD2 HP 0.115000 1.0080 0 45423 IA 2 PET CE2 CAP -0.115000 12.0110 0 45424 IA 2 PET HE2 HP 0.115000 1.0080 0 45425 IA 2 PET CG CAP 0.100000 12.0110 0 45426 IA 2 PET C1 CL 0.630000 12.0110 0 45427 IA 2 PET O11 OBL -0.520000 15.9990 0 45428 IA 2 PET O12 OSL -0.340000 15.9990 0 45429 IA 2 PET C3 CTL2 -0.050000 12.0110 0 45430 IA 2 PET H31 HAL2 0.090000 1.0080 0 45431 IA 2 PET H32 HAL2 0.090000 1.0080 0 45432 IA 2 PET CZ CAP 0.100000 12.0110 0 45433 IA 2 PET C2 CL 0.630000 12.0110 0 45434 IA 2 PET O21 OBL -0.520000 15.9990 0 45435 IA 2 PET O22 OSL -0.340000 15.9990 0 45436 IA 2 PET C4 CTL2 -0.050000 12.0110 0 45437 IA 2 PET H41 HAL2 0.090000 1.0080 0 45438 IA 2 PET H42 HAL2 0.090000 1.0080 0 45439 IA 3 PET CD1 CAP -0.115000 12.0110 0 45440 IA 3 PET HD1 HP 0.115000 1.0080 0 45441 IA 3 PET CE1 CAP -0.115000 12.0110 0 45442 IA 3 PET HE1 HP 0.115000 1.0080 0 45443 IA 3 PET CD2 CAP -0.115000 12.0110 0 45444 IA 3 PET HD2 HP 0.115000 1.0080 0 45445 IA 3 PET CE2 CAP -0.115000 12.0110 0 45446 IA 3 PET HE2 HP 0.115000 1.0080 0 45447 IA 3 PET CG CAP 0.100000 12.0110 0 45448 IA 3 PET C1 CL 0.630000 12.0110 0 45449 IA 3 PET O11 OBL -0.520000 15.9990 0 45450 IA 3 PET O12 OSL -0.340000 15.9990 0 45451 IA 3 PET C3 CTL2 -0.050000 12.0110 0 45452 IA 3 PET H31 HAL2 0.090000 1.0080 0 45453 IA 3 PET H32 HAL2 0.090000 1.0080 0 45454 IA 3 PET CZ CAP 0.100000 12.0110 0 45455 IA 3 PET C2 CL 0.630000 12.0110 0 45456 IA 3 PET O21 OBL -0.520000 15.9990 0 45457 IA 3 PET O22 OSL -0.340000 15.9990 0 45458 IA 3 PET C4 CTL2 -0.050000 12.0110 0 45459 IA 3 PET H41 HAL2 0.090000 1.0080 0 45460 IA 3 PET H42 HAL2 0.090000 1.0080 0 45461 IA 4 PET CD1 CAP -0.115000 12.0110 0 45462 IA 4 PET HD1 HP 0.115000 1.0080 0 45463 IA 4 PET CE1 CAP -0.115000 12.0110 0 45464 IA 4 PET HE1 HP 0.115000 1.0080 0 45465 IA 4 PET CD2 CAP -0.115000 12.0110 0 45466 IA 4 PET HD2 HP 0.115000 1.0080 0 45467 IA 4 PET CE2 CAP -0.115000 12.0110 0 45468 IA 4 PET HE2 HP 0.115000 1.0080 0 45469 IA 4 PET CG CAP 0.100000 12.0110 0 45470 IA 4 PET C1 CL 0.630000 12.0110 0 45471 IA 4 PET O11 OBL -0.520000 15.9990 0 45472 IA 4 PET O12 OSL -0.340000 15.9990 0 45473 IA 4 PET C3 CTL2 -0.050000 12.0110 0 45474 IA 4 PET H31 HAL2 0.090000 1.0080 0 45475 IA 4 PET H32 HAL2 0.090000 1.0080 0 45476 IA 4 PET CZ CAP 0.100000 12.0110 0 45477 IA 4 PET C2 CL 0.630000 12.0110 0 45478 IA 4 PET O21 OBL -0.520000 15.9990 0 45479 IA 4 PET O22 OSL -0.340000 15.9990 0 45480 IA 4 PET C4 CTL2 -0.050000 12.0110 0 45481 IA 4 PET H41 HAL2 0.090000 1.0080 0 45482 IA 4 PET H42 HAL2 0.090000 1.0080 0 45483 IA 5 PET CD1 CAP -0.115000 12.0110 0 45484 IA 5 PET HD1 HP 0.115000 1.0080 0 45485 IA 5 PET CE1 CAP -0.115000 12.0110 0 45486 IA 5 PET HE1 HP 0.115000 1.0080 0 45487 IA 5 PET CD2 CAP -0.115000 12.0110 0 45488 IA 5 PET HD2 HP 0.115000 1.0080 0 45489 IA 5 PET CE2 CAP -0.115000 12.0110 0 45490 IA 5 PET HE2 HP 0.115000 1.0080 0 45491 IA 5 PET CG CAP 0.100000 12.0110 0 45492 IA 5 PET C1 CL 0.630000 12.0110 0 45493 IA 5 PET O11 OBL -0.520000 15.9990 0 45494 IA 5 PET O12 OSL -0.340000 15.9990 0 45495 IA 5 PET C3 CTL2 -0.050000 12.0110 0 45496 IA 5 PET H31 HAL2 0.090000 1.0080 0 45497 IA 5 PET H32 HAL2 0.090000 1.0080 0 45498 IA 5 PET CZ CAP 0.100000 12.0110 0 45499 IA 5 PET C2 CL 0.630000 12.0110 0 45500 IA 5 PET O21 OBL -0.520000 15.9990 0 45501 IA 5 PET O22 OSL -0.340000 15.9990 0 45502 IA 5 PET C4 CTL2 -0.050000 12.0110 0 45503 IA 5 PET H41 HAL2 0.090000 1.0080 0 45504 IA 5 PET H42 HAL2 0.090000 1.0080 0 45505 IA 6 PET CD1 CAP -0.115000 12.0110 0 45506 IA 6 PET HD1 HP 0.115000 1.0080 0 45507 IA 6 PET CE1 CAP -0.115000 12.0110 0 45508 IA 6 PET HE1 HP 0.115000 1.0080 0 45509 IA 6 PET CD2 CAP -0.115000 12.0110 0 45510 IA 6 PET HD2 HP 0.115000 1.0080 0 45511 IA 6 PET CE2 CAP -0.115000 12.0110 0 45512 IA 6 PET HE2 HP 0.115000 1.0080 0 45513 IA 6 PET CG CAP 0.100000 12.0110 0 45514 IA 6 PET C1 CL 0.630000 12.0110 0 45515 IA 6 PET O11 OBL -0.520000 15.9990 0 45516 IA 6 PET O12 OSL -0.340000 15.9990 0 45517 IA 6 PET C3 CTL2 -0.050000 12.0110 0 45518 IA 6 PET H31 HAL2 0.090000 1.0080 0 45519 IA 6 PET H32 HAL2 0.090000 1.0080 0 45520 IA 6 PET CZ CAP 0.100000 12.0110 0 45521 IA 6 PET C2 CL 0.630000 12.0110 0 45522 IA 6 PET O21 OBL -0.520000 15.9990 0 45523 IA 6 PET O22 OSL -0.340000 15.9990 0 45524 IA 6 PET C4 CTL2 -0.050000 12.0110 0 45525 IA 6 PET H41 HAL2 0.090000 1.0080 0 45526 IA 6 PET H42 HAL2 0.090000 1.0080 0 45527 IA 7 PET CD1 CAP -0.115000 12.0110 0 45528 IA 7 PET HD1 HP 0.115000 1.0080 0 45529 IA 7 PET CE1 CAP -0.115000 12.0110 0 45530 IA 7 PET HE1 HP 0.115000 1.0080 0 45531 IA 7 PET CD2 CAP -0.115000 12.0110 0 45532 IA 7 PET HD2 HP 0.115000 1.0080 0 45533 IA 7 PET CE2 CAP -0.115000 12.0110 0 45534 IA 7 PET HE2 HP 0.115000 1.0080 0 45535 IA 7 PET CG CAP 0.100000 12.0110 0 45536 IA 7 PET C1 CL 0.630000 12.0110 0 45537 IA 7 PET O11 OBL -0.520000 15.9990 0 45538 IA 7 PET O12 OSL -0.340000 15.9990 0 45539 IA 7 PET C3 CTL2 -0.050000 12.0110 0 45540 IA 7 PET H31 HAL2 0.090000 1.0080 0 45541 IA 7 PET H32 HAL2 0.090000 1.0080 0 45542 IA 7 PET CZ CAP 0.100000 12.0110 0 45543 IA 7 PET C2 CL 0.630000 12.0110 0 45544 IA 7 PET O21 OBL -0.520000 15.9990 0 45545 IA 7 PET O22 OSL -0.340000 15.9990 0 45546 IA 7 PET C4 CTL2 -0.050000 12.0110 0 45547 IA 7 PET H41 HAL2 0.090000 1.0080 0 45548 IA 7 PET H42 HAL2 0.090000 1.0080 0 45549 IA 8 PET CD1 CAP -0.115000 12.0110 0 45550 IA 8 PET HD1 HP 0.115000 1.0080 0 45551 IA 8 PET CE1 CAP -0.115000 12.0110 0 45552 IA 8 PET HE1 HP 0.115000 1.0080 0 45553 IA 8 PET CD2 CAP -0.115000 12.0110 0 45554 IA 8 PET HD2 HP 0.115000 1.0080 0 45555 IA 8 PET CE2 CAP -0.115000 12.0110 0 45556 IA 8 PET HE2 HP 0.115000 1.0080 0 45557 IA 8 PET CG CAP 0.100000 12.0110 0 45558 IA 8 PET C1 CL 0.630000 12.0110 0 45559 IA 8 PET O11 OBL -0.520000 15.9990 0 45560 IA 8 PET O12 OSL -0.340000 15.9990 0 45561 IA 8 PET C3 CTL2 -0.050000 12.0110 0 45562 IA 8 PET H31 HAL2 0.090000 1.0080 0 45563 IA 8 PET H32 HAL2 0.090000 1.0080 0 45564 IA 8 PET CZ CAP 0.100000 12.0110 0 45565 IA 8 PET C2 CL 0.630000 12.0110 0 45566 IA 8 PET O21 OBL -0.520000 15.9990 0 45567 IA 8 PET O22 OSL -0.340000 15.9990 0 45568 IA 8 PET C4 CTL2 -0.050000 12.0110 0 45569 IA 8 PET H41 HAL2 0.090000 1.0080 0 45570 IA 8 PET H42 HAL2 0.090000 1.0080 0 45571 IA 9 PET C1 CD 0.750000 12.0110 0 45572 IA 9 PET O11 OB -0.550000 15.9990 0 45573 IA 9 PET O12 OH1 -0.610000 15.9990 0 45574 IA 9 PET CG CAP -0.030000 12.0110 0 45575 IA 9 PET H12 H 0.440000 1.0080 0 45576 IA 9 PET CD1 CAP -0.115000 12.0110 0 45577 IA 9 PET HD1 HP 0.115000 1.0080 0 45578 IA 9 PET CE1 CAP -0.115000 12.0110 0 45579 IA 9 PET HE1 HP 0.115000 1.0080 0 45580 IA 9 PET CD2 CAP -0.115000 12.0110 0 45581 IA 9 PET HD2 HP 0.115000 1.0080 0 45582 IA 9 PET CE2 CAP -0.115000 12.0110 0 45583 IA 9 PET HE2 HP 0.115000 1.0080 0 45584 IA 9 PET CZ CAP 0.100000 12.0110 0 45585 IA 9 PET C2 CL 0.630000 12.0110 0 45586 IA 9 PET O21 OBL -0.520000 15.9990 0 45587 IA 9 PET O22 OSL -0.340000 15.9990 0 45588 IA 9 PET C4 CTL2 -0.050000 12.0110 0 45589 IA 9 PET H41 HAL2 0.090000 1.0080 0 45590 IA 9 PET H42 HAL2 0.090000 1.0080 0 45591 IB 1 PET C2 CD 0.750000 12.0110 0 45592 IB 1 PET O21 OB -0.550000 15.9990 0 45593 IB 1 PET O22 OH1 -0.610000 15.9990 0 45594 IB 1 PET CZ CAP -0.030000 12.0110 0 45595 IB 1 PET H22 H 0.440000 1.0080 0 45596 IB 1 PET CD1 CAP -0.115000 12.0110 0 45597 IB 1 PET HD1 HP 0.115000 1.0080 0 45598 IB 1 PET CE1 CAP -0.115000 12.0110 0 45599 IB 1 PET HE1 HP 0.115000 1.0080 0 45600 IB 1 PET CD2 CAP -0.115000 12.0110 0 45601 IB 1 PET HD2 HP 0.115000 1.0080 0 45602 IB 1 PET CE2 CAP -0.115000 12.0110 0 45603 IB 1 PET HE2 HP 0.115000 1.0080 0 45604 IB 1 PET CG CAP 0.100000 12.0110 0 45605 IB 1 PET C1 CL 0.630000 12.0110 0 45606 IB 1 PET O11 OBL -0.520000 15.9990 0 45607 IB 1 PET O12 OSL -0.340000 15.9990 0 45608 IB 1 PET C3 CTL2 -0.050000 12.0110 0 45609 IB 1 PET H31 HAL2 0.090000 1.0080 0 45610 IB 1 PET H32 HAL2 0.090000 1.0080 0 45611 IB 2 PET CD1 CAP -0.115000 12.0110 0 45612 IB 2 PET HD1 HP 0.115000 1.0080 0 45613 IB 2 PET CE1 CAP -0.115000 12.0110 0 45614 IB 2 PET HE1 HP 0.115000 1.0080 0 45615 IB 2 PET CD2 CAP -0.115000 12.0110 0 45616 IB 2 PET HD2 HP 0.115000 1.0080 0 45617 IB 2 PET CE2 CAP -0.115000 12.0110 0 45618 IB 2 PET HE2 HP 0.115000 1.0080 0 45619 IB 2 PET CG CAP 0.100000 12.0110 0 45620 IB 2 PET C1 CL 0.630000 12.0110 0 45621 IB 2 PET O11 OBL -0.520000 15.9990 0 45622 IB 2 PET O12 OSL -0.340000 15.9990 0 45623 IB 2 PET C3 CTL2 -0.050000 12.0110 0 45624 IB 2 PET H31 HAL2 0.090000 1.0080 0 45625 IB 2 PET H32 HAL2 0.090000 1.0080 0 45626 IB 2 PET CZ CAP 0.100000 12.0110 0 45627 IB 2 PET C2 CL 0.630000 12.0110 0 45628 IB 2 PET O21 OBL -0.520000 15.9990 0 45629 IB 2 PET O22 OSL -0.340000 15.9990 0 45630 IB 2 PET C4 CTL2 -0.050000 12.0110 0 45631 IB 2 PET H41 HAL2 0.090000 1.0080 0 45632 IB 2 PET H42 HAL2 0.090000 1.0080 0 45633 IB 3 PET CD1 CAP -0.115000 12.0110 0 45634 IB 3 PET HD1 HP 0.115000 1.0080 0 45635 IB 3 PET CE1 CAP -0.115000 12.0110 0 45636 IB 3 PET HE1 HP 0.115000 1.0080 0 45637 IB 3 PET CD2 CAP -0.115000 12.0110 0 45638 IB 3 PET HD2 HP 0.115000 1.0080 0 45639 IB 3 PET CE2 CAP -0.115000 12.0110 0 45640 IB 3 PET HE2 HP 0.115000 1.0080 0 45641 IB 3 PET CG CAP 0.100000 12.0110 0 45642 IB 3 PET C1 CL 0.630000 12.0110 0 45643 IB 3 PET O11 OBL -0.520000 15.9990 0 45644 IB 3 PET O12 OSL -0.340000 15.9990 0 45645 IB 3 PET C3 CTL2 -0.050000 12.0110 0 45646 IB 3 PET H31 HAL2 0.090000 1.0080 0 45647 IB 3 PET H32 HAL2 0.090000 1.0080 0 45648 IB 3 PET CZ CAP 0.100000 12.0110 0 45649 IB 3 PET C2 CL 0.630000 12.0110 0 45650 IB 3 PET O21 OBL -0.520000 15.9990 0 45651 IB 3 PET O22 OSL -0.340000 15.9990 0 45652 IB 3 PET C4 CTL2 -0.050000 12.0110 0 45653 IB 3 PET H41 HAL2 0.090000 1.0080 0 45654 IB 3 PET H42 HAL2 0.090000 1.0080 0 45655 IB 4 PET CD1 CAP -0.115000 12.0110 0 45656 IB 4 PET HD1 HP 0.115000 1.0080 0 45657 IB 4 PET CE1 CAP -0.115000 12.0110 0 45658 IB 4 PET HE1 HP 0.115000 1.0080 0 45659 IB 4 PET CD2 CAP -0.115000 12.0110 0 45660 IB 4 PET HD2 HP 0.115000 1.0080 0 45661 IB 4 PET CE2 CAP -0.115000 12.0110 0 45662 IB 4 PET HE2 HP 0.115000 1.0080 0 45663 IB 4 PET CG CAP 0.100000 12.0110 0 45664 IB 4 PET C1 CL 0.630000 12.0110 0 45665 IB 4 PET O11 OBL -0.520000 15.9990 0 45666 IB 4 PET O12 OSL -0.340000 15.9990 0 45667 IB 4 PET C3 CTL2 -0.050000 12.0110 0 45668 IB 4 PET H31 HAL2 0.090000 1.0080 0 45669 IB 4 PET H32 HAL2 0.090000 1.0080 0 45670 IB 4 PET CZ CAP 0.100000 12.0110 0 45671 IB 4 PET C2 CL 0.630000 12.0110 0 45672 IB 4 PET O21 OBL -0.520000 15.9990 0 45673 IB 4 PET O22 OSL -0.340000 15.9990 0 45674 IB 4 PET C4 CTL2 -0.050000 12.0110 0 45675 IB 4 PET H41 HAL2 0.090000 1.0080 0 45676 IB 4 PET H42 HAL2 0.090000 1.0080 0 45677 IB 5 PET CD1 CAP -0.115000 12.0110 0 45678 IB 5 PET HD1 HP 0.115000 1.0080 0 45679 IB 5 PET CE1 CAP -0.115000 12.0110 0 45680 IB 5 PET HE1 HP 0.115000 1.0080 0 45681 IB 5 PET CD2 CAP -0.115000 12.0110 0 45682 IB 5 PET HD2 HP 0.115000 1.0080 0 45683 IB 5 PET CE2 CAP -0.115000 12.0110 0 45684 IB 5 PET HE2 HP 0.115000 1.0080 0 45685 IB 5 PET CG CAP 0.100000 12.0110 0 45686 IB 5 PET C1 CL 0.630000 12.0110 0 45687 IB 5 PET O11 OBL -0.520000 15.9990 0 45688 IB 5 PET O12 OSL -0.340000 15.9990 0 45689 IB 5 PET C3 CTL2 -0.050000 12.0110 0 45690 IB 5 PET H31 HAL2 0.090000 1.0080 0 45691 IB 5 PET H32 HAL2 0.090000 1.0080 0 45692 IB 5 PET CZ CAP 0.100000 12.0110 0 45693 IB 5 PET C2 CL 0.630000 12.0110 0 45694 IB 5 PET O21 OBL -0.520000 15.9990 0 45695 IB 5 PET O22 OSL -0.340000 15.9990 0 45696 IB 5 PET C4 CTL2 -0.050000 12.0110 0 45697 IB 5 PET H41 HAL2 0.090000 1.0080 0 45698 IB 5 PET H42 HAL2 0.090000 1.0080 0 45699 IB 6 PET CD1 CAP -0.115000 12.0110 0 45700 IB 6 PET HD1 HP 0.115000 1.0080 0 45701 IB 6 PET CE1 CAP -0.115000 12.0110 0 45702 IB 6 PET HE1 HP 0.115000 1.0080 0 45703 IB 6 PET CD2 CAP -0.115000 12.0110 0 45704 IB 6 PET HD2 HP 0.115000 1.0080 0 45705 IB 6 PET CE2 CAP -0.115000 12.0110 0 45706 IB 6 PET HE2 HP 0.115000 1.0080 0 45707 IB 6 PET CG CAP 0.100000 12.0110 0 45708 IB 6 PET C1 CL 0.630000 12.0110 0 45709 IB 6 PET O11 OBL -0.520000 15.9990 0 45710 IB 6 PET O12 OSL -0.340000 15.9990 0 45711 IB 6 PET C3 CTL2 -0.050000 12.0110 0 45712 IB 6 PET H31 HAL2 0.090000 1.0080 0 45713 IB 6 PET H32 HAL2 0.090000 1.0080 0 45714 IB 6 PET CZ CAP 0.100000 12.0110 0 45715 IB 6 PET C2 CL 0.630000 12.0110 0 45716 IB 6 PET O21 OBL -0.520000 15.9990 0 45717 IB 6 PET O22 OSL -0.340000 15.9990 0 45718 IB 6 PET C4 CTL2 -0.050000 12.0110 0 45719 IB 6 PET H41 HAL2 0.090000 1.0080 0 45720 IB 6 PET H42 HAL2 0.090000 1.0080 0 45721 IB 7 PET CD1 CAP -0.115000 12.0110 0 45722 IB 7 PET HD1 HP 0.115000 1.0080 0 45723 IB 7 PET CE1 CAP -0.115000 12.0110 0 45724 IB 7 PET HE1 HP 0.115000 1.0080 0 45725 IB 7 PET CD2 CAP -0.115000 12.0110 0 45726 IB 7 PET HD2 HP 0.115000 1.0080 0 45727 IB 7 PET CE2 CAP -0.115000 12.0110 0 45728 IB 7 PET HE2 HP 0.115000 1.0080 0 45729 IB 7 PET CG CAP 0.100000 12.0110 0 45730 IB 7 PET C1 CL 0.630000 12.0110 0 45731 IB 7 PET O11 OBL -0.520000 15.9990 0 45732 IB 7 PET O12 OSL -0.340000 15.9990 0 45733 IB 7 PET C3 CTL2 -0.050000 12.0110 0 45734 IB 7 PET H31 HAL2 0.090000 1.0080 0 45735 IB 7 PET H32 HAL2 0.090000 1.0080 0 45736 IB 7 PET CZ CAP 0.100000 12.0110 0 45737 IB 7 PET C2 CL 0.630000 12.0110 0 45738 IB 7 PET O21 OBL -0.520000 15.9990 0 45739 IB 7 PET O22 OSL -0.340000 15.9990 0 45740 IB 7 PET C4 CTL2 -0.050000 12.0110 0 45741 IB 7 PET H41 HAL2 0.090000 1.0080 0 45742 IB 7 PET H42 HAL2 0.090000 1.0080 0 45743 IB 8 PET CD1 CAP -0.115000 12.0110 0 45744 IB 8 PET HD1 HP 0.115000 1.0080 0 45745 IB 8 PET CE1 CAP -0.115000 12.0110 0 45746 IB 8 PET HE1 HP 0.115000 1.0080 0 45747 IB 8 PET CD2 CAP -0.115000 12.0110 0 45748 IB 8 PET HD2 HP 0.115000 1.0080 0 45749 IB 8 PET CE2 CAP -0.115000 12.0110 0 45750 IB 8 PET HE2 HP 0.115000 1.0080 0 45751 IB 8 PET CG CAP 0.100000 12.0110 0 45752 IB 8 PET C1 CL 0.630000 12.0110 0 45753 IB 8 PET O11 OBL -0.520000 15.9990 0 45754 IB 8 PET O12 OSL -0.340000 15.9990 0 45755 IB 8 PET C3 CTL2 -0.050000 12.0110 0 45756 IB 8 PET H31 HAL2 0.090000 1.0080 0 45757 IB 8 PET H32 HAL2 0.090000 1.0080 0 45758 IB 8 PET CZ CAP 0.100000 12.0110 0 45759 IB 8 PET C2 CL 0.630000 12.0110 0 45760 IB 8 PET O21 OBL -0.520000 15.9990 0 45761 IB 8 PET O22 OSL -0.340000 15.9990 0 45762 IB 8 PET C4 CTL2 -0.050000 12.0110 0 45763 IB 8 PET H41 HAL2 0.090000 1.0080 0 45764 IB 8 PET H42 HAL2 0.090000 1.0080 0 45765 IB 9 PET C1 CD 0.750000 12.0110 0 45766 IB 9 PET O11 OB -0.550000 15.9990 0 45767 IB 9 PET O12 OH1 -0.610000 15.9990 0 45768 IB 9 PET CG CAP -0.030000 12.0110 0 45769 IB 9 PET H12 H 0.440000 1.0080 0 45770 IB 9 PET CD1 CAP -0.115000 12.0110 0 45771 IB 9 PET HD1 HP 0.115000 1.0080 0 45772 IB 9 PET CE1 CAP -0.115000 12.0110 0 45773 IB 9 PET HE1 HP 0.115000 1.0080 0 45774 IB 9 PET CD2 CAP -0.115000 12.0110 0 45775 IB 9 PET HD2 HP 0.115000 1.0080 0 45776 IB 9 PET CE2 CAP -0.115000 12.0110 0 45777 IB 9 PET HE2 HP 0.115000 1.0080 0 45778 IB 9 PET CZ CAP 0.100000 12.0110 0 45779 IB 9 PET C2 CL 0.630000 12.0110 0 45780 IB 9 PET O21 OBL -0.520000 15.9990 0 45781 IB 9 PET O22 OSL -0.340000 15.9990 0 45782 IB 9 PET C4 CTL2 -0.050000 12.0110 0 45783 IB 9 PET H41 HAL2 0.090000 1.0080 0 45784 IB 9 PET H42 HAL2 0.090000 1.0080 0 45785 IC 1 PET C2 CD 0.750000 12.0110 0 45786 IC 1 PET O21 OB -0.550000 15.9990 0 45787 IC 1 PET O22 OH1 -0.610000 15.9990 0 45788 IC 1 PET CZ CAP -0.030000 12.0110 0 45789 IC 1 PET H22 H 0.440000 1.0080 0 45790 IC 1 PET CD1 CAP -0.115000 12.0110 0 45791 IC 1 PET HD1 HP 0.115000 1.0080 0 45792 IC 1 PET CE1 CAP -0.115000 12.0110 0 45793 IC 1 PET HE1 HP 0.115000 1.0080 0 45794 IC 1 PET CD2 CAP -0.115000 12.0110 0 45795 IC 1 PET HD2 HP 0.115000 1.0080 0 45796 IC 1 PET CE2 CAP -0.115000 12.0110 0 45797 IC 1 PET HE2 HP 0.115000 1.0080 0 45798 IC 1 PET CG CAP 0.100000 12.0110 0 45799 IC 1 PET C1 CL 0.630000 12.0110 0 45800 IC 1 PET O11 OBL -0.520000 15.9990 0 45801 IC 1 PET O12 OSL -0.340000 15.9990 0 45802 IC 1 PET C3 CTL2 -0.050000 12.0110 0 45803 IC 1 PET H31 HAL2 0.090000 1.0080 0 45804 IC 1 PET H32 HAL2 0.090000 1.0080 0 45805 IC 2 PET CD1 CAP -0.115000 12.0110 0 45806 IC 2 PET HD1 HP 0.115000 1.0080 0 45807 IC 2 PET CE1 CAP -0.115000 12.0110 0 45808 IC 2 PET HE1 HP 0.115000 1.0080 0 45809 IC 2 PET CD2 CAP -0.115000 12.0110 0 45810 IC 2 PET HD2 HP 0.115000 1.0080 0 45811 IC 2 PET CE2 CAP -0.115000 12.0110 0 45812 IC 2 PET HE2 HP 0.115000 1.0080 0 45813 IC 2 PET CG CAP 0.100000 12.0110 0 45814 IC 2 PET C1 CL 0.630000 12.0110 0 45815 IC 2 PET O11 OBL -0.520000 15.9990 0 45816 IC 2 PET O12 OSL -0.340000 15.9990 0 45817 IC 2 PET C3 CTL2 -0.050000 12.0110 0 45818 IC 2 PET H31 HAL2 0.090000 1.0080 0 45819 IC 2 PET H32 HAL2 0.090000 1.0080 0 45820 IC 2 PET CZ CAP 0.100000 12.0110 0 45821 IC 2 PET C2 CL 0.630000 12.0110 0 45822 IC 2 PET O21 OBL -0.520000 15.9990 0 45823 IC 2 PET O22 OSL -0.340000 15.9990 0 45824 IC 2 PET C4 CTL2 -0.050000 12.0110 0 45825 IC 2 PET H41 HAL2 0.090000 1.0080 0 45826 IC 2 PET H42 HAL2 0.090000 1.0080 0 45827 IC 3 PET CD1 CAP -0.115000 12.0110 0 45828 IC 3 PET HD1 HP 0.115000 1.0080 0 45829 IC 3 PET CE1 CAP -0.115000 12.0110 0 45830 IC 3 PET HE1 HP 0.115000 1.0080 0 45831 IC 3 PET CD2 CAP -0.115000 12.0110 0 45832 IC 3 PET HD2 HP 0.115000 1.0080 0 45833 IC 3 PET CE2 CAP -0.115000 12.0110 0 45834 IC 3 PET HE2 HP 0.115000 1.0080 0 45835 IC 3 PET CG CAP 0.100000 12.0110 0 45836 IC 3 PET C1 CL 0.630000 12.0110 0 45837 IC 3 PET O11 OBL -0.520000 15.9990 0 45838 IC 3 PET O12 OSL -0.340000 15.9990 0 45839 IC 3 PET C3 CTL2 -0.050000 12.0110 0 45840 IC 3 PET H31 HAL2 0.090000 1.0080 0 45841 IC 3 PET H32 HAL2 0.090000 1.0080 0 45842 IC 3 PET CZ CAP 0.100000 12.0110 0 45843 IC 3 PET C2 CL 0.630000 12.0110 0 45844 IC 3 PET O21 OBL -0.520000 15.9990 0 45845 IC 3 PET O22 OSL -0.340000 15.9990 0 45846 IC 3 PET C4 CTL2 -0.050000 12.0110 0 45847 IC 3 PET H41 HAL2 0.090000 1.0080 0 45848 IC 3 PET H42 HAL2 0.090000 1.0080 0 45849 IC 4 PET CD1 CAP -0.115000 12.0110 0 45850 IC 4 PET HD1 HP 0.115000 1.0080 0 45851 IC 4 PET CE1 CAP -0.115000 12.0110 0 45852 IC 4 PET HE1 HP 0.115000 1.0080 0 45853 IC 4 PET CD2 CAP -0.115000 12.0110 0 45854 IC 4 PET HD2 HP 0.115000 1.0080 0 45855 IC 4 PET CE2 CAP -0.115000 12.0110 0 45856 IC 4 PET HE2 HP 0.115000 1.0080 0 45857 IC 4 PET CG CAP 0.100000 12.0110 0 45858 IC 4 PET C1 CL 0.630000 12.0110 0 45859 IC 4 PET O11 OBL -0.520000 15.9990 0 45860 IC 4 PET O12 OSL -0.340000 15.9990 0 45861 IC 4 PET C3 CTL2 -0.050000 12.0110 0 45862 IC 4 PET H31 HAL2 0.090000 1.0080 0 45863 IC 4 PET H32 HAL2 0.090000 1.0080 0 45864 IC 4 PET CZ CAP 0.100000 12.0110 0 45865 IC 4 PET C2 CL 0.630000 12.0110 0 45866 IC 4 PET O21 OBL -0.520000 15.9990 0 45867 IC 4 PET O22 OSL -0.340000 15.9990 0 45868 IC 4 PET C4 CTL2 -0.050000 12.0110 0 45869 IC 4 PET H41 HAL2 0.090000 1.0080 0 45870 IC 4 PET H42 HAL2 0.090000 1.0080 0 45871 IC 5 PET CD1 CAP -0.115000 12.0110 0 45872 IC 5 PET HD1 HP 0.115000 1.0080 0 45873 IC 5 PET CE1 CAP -0.115000 12.0110 0 45874 IC 5 PET HE1 HP 0.115000 1.0080 0 45875 IC 5 PET CD2 CAP -0.115000 12.0110 0 45876 IC 5 PET HD2 HP 0.115000 1.0080 0 45877 IC 5 PET CE2 CAP -0.115000 12.0110 0 45878 IC 5 PET HE2 HP 0.115000 1.0080 0 45879 IC 5 PET CG CAP 0.100000 12.0110 0 45880 IC 5 PET C1 CL 0.630000 12.0110 0 45881 IC 5 PET O11 OBL -0.520000 15.9990 0 45882 IC 5 PET O12 OSL -0.340000 15.9990 0 45883 IC 5 PET C3 CTL2 -0.050000 12.0110 0 45884 IC 5 PET H31 HAL2 0.090000 1.0080 0 45885 IC 5 PET H32 HAL2 0.090000 1.0080 0 45886 IC 5 PET CZ CAP 0.100000 12.0110 0 45887 IC 5 PET C2 CL 0.630000 12.0110 0 45888 IC 5 PET O21 OBL -0.520000 15.9990 0 45889 IC 5 PET O22 OSL -0.340000 15.9990 0 45890 IC 5 PET C4 CTL2 -0.050000 12.0110 0 45891 IC 5 PET H41 HAL2 0.090000 1.0080 0 45892 IC 5 PET H42 HAL2 0.090000 1.0080 0 45893 IC 6 PET CD1 CAP -0.115000 12.0110 0 45894 IC 6 PET HD1 HP 0.115000 1.0080 0 45895 IC 6 PET CE1 CAP -0.115000 12.0110 0 45896 IC 6 PET HE1 HP 0.115000 1.0080 0 45897 IC 6 PET CD2 CAP -0.115000 12.0110 0 45898 IC 6 PET HD2 HP 0.115000 1.0080 0 45899 IC 6 PET CE2 CAP -0.115000 12.0110 0 45900 IC 6 PET HE2 HP 0.115000 1.0080 0 45901 IC 6 PET CG CAP 0.100000 12.0110 0 45902 IC 6 PET C1 CL 0.630000 12.0110 0 45903 IC 6 PET O11 OBL -0.520000 15.9990 0 45904 IC 6 PET O12 OSL -0.340000 15.9990 0 45905 IC 6 PET C3 CTL2 -0.050000 12.0110 0 45906 IC 6 PET H31 HAL2 0.090000 1.0080 0 45907 IC 6 PET H32 HAL2 0.090000 1.0080 0 45908 IC 6 PET CZ CAP 0.100000 12.0110 0 45909 IC 6 PET C2 CL 0.630000 12.0110 0 45910 IC 6 PET O21 OBL -0.520000 15.9990 0 45911 IC 6 PET O22 OSL -0.340000 15.9990 0 45912 IC 6 PET C4 CTL2 -0.050000 12.0110 0 45913 IC 6 PET H41 HAL2 0.090000 1.0080 0 45914 IC 6 PET H42 HAL2 0.090000 1.0080 0 45915 IC 7 PET CD1 CAP -0.115000 12.0110 0 45916 IC 7 PET HD1 HP 0.115000 1.0080 0 45917 IC 7 PET CE1 CAP -0.115000 12.0110 0 45918 IC 7 PET HE1 HP 0.115000 1.0080 0 45919 IC 7 PET CD2 CAP -0.115000 12.0110 0 45920 IC 7 PET HD2 HP 0.115000 1.0080 0 45921 IC 7 PET CE2 CAP -0.115000 12.0110 0 45922 IC 7 PET HE2 HP 0.115000 1.0080 0 45923 IC 7 PET CG CAP 0.100000 12.0110 0 45924 IC 7 PET C1 CL 0.630000 12.0110 0 45925 IC 7 PET O11 OBL -0.520000 15.9990 0 45926 IC 7 PET O12 OSL -0.340000 15.9990 0 45927 IC 7 PET C3 CTL2 -0.050000 12.0110 0 45928 IC 7 PET H31 HAL2 0.090000 1.0080 0 45929 IC 7 PET H32 HAL2 0.090000 1.0080 0 45930 IC 7 PET CZ CAP 0.100000 12.0110 0 45931 IC 7 PET C2 CL 0.630000 12.0110 0 45932 IC 7 PET O21 OBL -0.520000 15.9990 0 45933 IC 7 PET O22 OSL -0.340000 15.9990 0 45934 IC 7 PET C4 CTL2 -0.050000 12.0110 0 45935 IC 7 PET H41 HAL2 0.090000 1.0080 0 45936 IC 7 PET H42 HAL2 0.090000 1.0080 0 45937 IC 8 PET CD1 CAP -0.115000 12.0110 0 45938 IC 8 PET HD1 HP 0.115000 1.0080 0 45939 IC 8 PET CE1 CAP -0.115000 12.0110 0 45940 IC 8 PET HE1 HP 0.115000 1.0080 0 45941 IC 8 PET CD2 CAP -0.115000 12.0110 0 45942 IC 8 PET HD2 HP 0.115000 1.0080 0 45943 IC 8 PET CE2 CAP -0.115000 12.0110 0 45944 IC 8 PET HE2 HP 0.115000 1.0080 0 45945 IC 8 PET CG CAP 0.100000 12.0110 0 45946 IC 8 PET C1 CL 0.630000 12.0110 0 45947 IC 8 PET O11 OBL -0.520000 15.9990 0 45948 IC 8 PET O12 OSL -0.340000 15.9990 0 45949 IC 8 PET C3 CTL2 -0.050000 12.0110 0 45950 IC 8 PET H31 HAL2 0.090000 1.0080 0 45951 IC 8 PET H32 HAL2 0.090000 1.0080 0 45952 IC 8 PET CZ CAP 0.100000 12.0110 0 45953 IC 8 PET C2 CL 0.630000 12.0110 0 45954 IC 8 PET O21 OBL -0.520000 15.9990 0 45955 IC 8 PET O22 OSL -0.340000 15.9990 0 45956 IC 8 PET C4 CTL2 -0.050000 12.0110 0 45957 IC 8 PET H41 HAL2 0.090000 1.0080 0 45958 IC 8 PET H42 HAL2 0.090000 1.0080 0 45959 IC 9 PET C1 CD 0.750000 12.0110 0 45960 IC 9 PET O11 OB -0.550000 15.9990 0 45961 IC 9 PET O12 OH1 -0.610000 15.9990 0 45962 IC 9 PET CG CAP -0.030000 12.0110 0 45963 IC 9 PET H12 H 0.440000 1.0080 0 45964 IC 9 PET CD1 CAP -0.115000 12.0110 0 45965 IC 9 PET HD1 HP 0.115000 1.0080 0 45966 IC 9 PET CE1 CAP -0.115000 12.0110 0 45967 IC 9 PET HE1 HP 0.115000 1.0080 0 45968 IC 9 PET CD2 CAP -0.115000 12.0110 0 45969 IC 9 PET HD2 HP 0.115000 1.0080 0 45970 IC 9 PET CE2 CAP -0.115000 12.0110 0 45971 IC 9 PET HE2 HP 0.115000 1.0080 0 45972 IC 9 PET CZ CAP 0.100000 12.0110 0 45973 IC 9 PET C2 CL 0.630000 12.0110 0 45974 IC 9 PET O21 OBL -0.520000 15.9990 0 45975 IC 9 PET O22 OSL -0.340000 15.9990 0 45976 IC 9 PET C4 CTL2 -0.050000 12.0110 0 45977 IC 9 PET H41 HAL2 0.090000 1.0080 0 45978 IC 9 PET H42 HAL2 0.090000 1.0080 0 45979 ID 1 PET C2 CD 0.750000 12.0110 0 45980 ID 1 PET O21 OB -0.550000 15.9990 0 45981 ID 1 PET O22 OH1 -0.610000 15.9990 0 45982 ID 1 PET CZ CAP -0.030000 12.0110 0 45983 ID 1 PET H22 H 0.440000 1.0080 0 45984 ID 1 PET CD1 CAP -0.115000 12.0110 0 45985 ID 1 PET HD1 HP 0.115000 1.0080 0 45986 ID 1 PET CE1 CAP -0.115000 12.0110 0 45987 ID 1 PET HE1 HP 0.115000 1.0080 0 45988 ID 1 PET CD2 CAP -0.115000 12.0110 0 45989 ID 1 PET HD2 HP 0.115000 1.0080 0 45990 ID 1 PET CE2 CAP -0.115000 12.0110 0 45991 ID 1 PET HE2 HP 0.115000 1.0080 0 45992 ID 1 PET CG CAP 0.100000 12.0110 0 45993 ID 1 PET C1 CL 0.630000 12.0110 0 45994 ID 1 PET O11 OBL -0.520000 15.9990 0 45995 ID 1 PET O12 OSL -0.340000 15.9990 0 45996 ID 1 PET C3 CTL2 -0.050000 12.0110 0 45997 ID 1 PET H31 HAL2 0.090000 1.0080 0 45998 ID 1 PET H32 HAL2 0.090000 1.0080 0 45999 ID 2 PET CD1 CAP -0.115000 12.0110 0 46000 ID 2 PET HD1 HP 0.115000 1.0080 0 46001 ID 2 PET CE1 CAP -0.115000 12.0110 0 46002 ID 2 PET HE1 HP 0.115000 1.0080 0 46003 ID 2 PET CD2 CAP -0.115000 12.0110 0 46004 ID 2 PET HD2 HP 0.115000 1.0080 0 46005 ID 2 PET CE2 CAP -0.115000 12.0110 0 46006 ID 2 PET HE2 HP 0.115000 1.0080 0 46007 ID 2 PET CG CAP 0.100000 12.0110 0 46008 ID 2 PET C1 CL 0.630000 12.0110 0 46009 ID 2 PET O11 OBL -0.520000 15.9990 0 46010 ID 2 PET O12 OSL -0.340000 15.9990 0 46011 ID 2 PET C3 CTL2 -0.050000 12.0110 0 46012 ID 2 PET H31 HAL2 0.090000 1.0080 0 46013 ID 2 PET H32 HAL2 0.090000 1.0080 0 46014 ID 2 PET CZ CAP 0.100000 12.0110 0 46015 ID 2 PET C2 CL 0.630000 12.0110 0 46016 ID 2 PET O21 OBL -0.520000 15.9990 0 46017 ID 2 PET O22 OSL -0.340000 15.9990 0 46018 ID 2 PET C4 CTL2 -0.050000 12.0110 0 46019 ID 2 PET H41 HAL2 0.090000 1.0080 0 46020 ID 2 PET H42 HAL2 0.090000 1.0080 0 46021 ID 3 PET CD1 CAP -0.115000 12.0110 0 46022 ID 3 PET HD1 HP 0.115000 1.0080 0 46023 ID 3 PET CE1 CAP -0.115000 12.0110 0 46024 ID 3 PET HE1 HP 0.115000 1.0080 0 46025 ID 3 PET CD2 CAP -0.115000 12.0110 0 46026 ID 3 PET HD2 HP 0.115000 1.0080 0 46027 ID 3 PET CE2 CAP -0.115000 12.0110 0 46028 ID 3 PET HE2 HP 0.115000 1.0080 0 46029 ID 3 PET CG CAP 0.100000 12.0110 0 46030 ID 3 PET C1 CL 0.630000 12.0110 0 46031 ID 3 PET O11 OBL -0.520000 15.9990 0 46032 ID 3 PET O12 OSL -0.340000 15.9990 0 46033 ID 3 PET C3 CTL2 -0.050000 12.0110 0 46034 ID 3 PET H31 HAL2 0.090000 1.0080 0 46035 ID 3 PET H32 HAL2 0.090000 1.0080 0 46036 ID 3 PET CZ CAP 0.100000 12.0110 0 46037 ID 3 PET C2 CL 0.630000 12.0110 0 46038 ID 3 PET O21 OBL -0.520000 15.9990 0 46039 ID 3 PET O22 OSL -0.340000 15.9990 0 46040 ID 3 PET C4 CTL2 -0.050000 12.0110 0 46041 ID 3 PET H41 HAL2 0.090000 1.0080 0 46042 ID 3 PET H42 HAL2 0.090000 1.0080 0 46043 ID 4 PET CD1 CAP -0.115000 12.0110 0 46044 ID 4 PET HD1 HP 0.115000 1.0080 0 46045 ID 4 PET CE1 CAP -0.115000 12.0110 0 46046 ID 4 PET HE1 HP 0.115000 1.0080 0 46047 ID 4 PET CD2 CAP -0.115000 12.0110 0 46048 ID 4 PET HD2 HP 0.115000 1.0080 0 46049 ID 4 PET CE2 CAP -0.115000 12.0110 0 46050 ID 4 PET HE2 HP 0.115000 1.0080 0 46051 ID 4 PET CG CAP 0.100000 12.0110 0 46052 ID 4 PET C1 CL 0.630000 12.0110 0 46053 ID 4 PET O11 OBL -0.520000 15.9990 0 46054 ID 4 PET O12 OSL -0.340000 15.9990 0 46055 ID 4 PET C3 CTL2 -0.050000 12.0110 0 46056 ID 4 PET H31 HAL2 0.090000 1.0080 0 46057 ID 4 PET H32 HAL2 0.090000 1.0080 0 46058 ID 4 PET CZ CAP 0.100000 12.0110 0 46059 ID 4 PET C2 CL 0.630000 12.0110 0 46060 ID 4 PET O21 OBL -0.520000 15.9990 0 46061 ID 4 PET O22 OSL -0.340000 15.9990 0 46062 ID 4 PET C4 CTL2 -0.050000 12.0110 0 46063 ID 4 PET H41 HAL2 0.090000 1.0080 0 46064 ID 4 PET H42 HAL2 0.090000 1.0080 0 46065 ID 5 PET CD1 CAP -0.115000 12.0110 0 46066 ID 5 PET HD1 HP 0.115000 1.0080 0 46067 ID 5 PET CE1 CAP -0.115000 12.0110 0 46068 ID 5 PET HE1 HP 0.115000 1.0080 0 46069 ID 5 PET CD2 CAP -0.115000 12.0110 0 46070 ID 5 PET HD2 HP 0.115000 1.0080 0 46071 ID 5 PET CE2 CAP -0.115000 12.0110 0 46072 ID 5 PET HE2 HP 0.115000 1.0080 0 46073 ID 5 PET CG CAP 0.100000 12.0110 0 46074 ID 5 PET C1 CL 0.630000 12.0110 0 46075 ID 5 PET O11 OBL -0.520000 15.9990 0 46076 ID 5 PET O12 OSL -0.340000 15.9990 0 46077 ID 5 PET C3 CTL2 -0.050000 12.0110 0 46078 ID 5 PET H31 HAL2 0.090000 1.0080 0 46079 ID 5 PET H32 HAL2 0.090000 1.0080 0 46080 ID 5 PET CZ CAP 0.100000 12.0110 0 46081 ID 5 PET C2 CL 0.630000 12.0110 0 46082 ID 5 PET O21 OBL -0.520000 15.9990 0 46083 ID 5 PET O22 OSL -0.340000 15.9990 0 46084 ID 5 PET C4 CTL2 -0.050000 12.0110 0 46085 ID 5 PET H41 HAL2 0.090000 1.0080 0 46086 ID 5 PET H42 HAL2 0.090000 1.0080 0 46087 ID 6 PET CD1 CAP -0.115000 12.0110 0 46088 ID 6 PET HD1 HP 0.115000 1.0080 0 46089 ID 6 PET CE1 CAP -0.115000 12.0110 0 46090 ID 6 PET HE1 HP 0.115000 1.0080 0 46091 ID 6 PET CD2 CAP -0.115000 12.0110 0 46092 ID 6 PET HD2 HP 0.115000 1.0080 0 46093 ID 6 PET CE2 CAP -0.115000 12.0110 0 46094 ID 6 PET HE2 HP 0.115000 1.0080 0 46095 ID 6 PET CG CAP 0.100000 12.0110 0 46096 ID 6 PET C1 CL 0.630000 12.0110 0 46097 ID 6 PET O11 OBL -0.520000 15.9990 0 46098 ID 6 PET O12 OSL -0.340000 15.9990 0 46099 ID 6 PET C3 CTL2 -0.050000 12.0110 0 46100 ID 6 PET H31 HAL2 0.090000 1.0080 0 46101 ID 6 PET H32 HAL2 0.090000 1.0080 0 46102 ID 6 PET CZ CAP 0.100000 12.0110 0 46103 ID 6 PET C2 CL 0.630000 12.0110 0 46104 ID 6 PET O21 OBL -0.520000 15.9990 0 46105 ID 6 PET O22 OSL -0.340000 15.9990 0 46106 ID 6 PET C4 CTL2 -0.050000 12.0110 0 46107 ID 6 PET H41 HAL2 0.090000 1.0080 0 46108 ID 6 PET H42 HAL2 0.090000 1.0080 0 46109 ID 7 PET CD1 CAP -0.115000 12.0110 0 46110 ID 7 PET HD1 HP 0.115000 1.0080 0 46111 ID 7 PET CE1 CAP -0.115000 12.0110 0 46112 ID 7 PET HE1 HP 0.115000 1.0080 0 46113 ID 7 PET CD2 CAP -0.115000 12.0110 0 46114 ID 7 PET HD2 HP 0.115000 1.0080 0 46115 ID 7 PET CE2 CAP -0.115000 12.0110 0 46116 ID 7 PET HE2 HP 0.115000 1.0080 0 46117 ID 7 PET CG CAP 0.100000 12.0110 0 46118 ID 7 PET C1 CL 0.630000 12.0110 0 46119 ID 7 PET O11 OBL -0.520000 15.9990 0 46120 ID 7 PET O12 OSL -0.340000 15.9990 0 46121 ID 7 PET C3 CTL2 -0.050000 12.0110 0 46122 ID 7 PET H31 HAL2 0.090000 1.0080 0 46123 ID 7 PET H32 HAL2 0.090000 1.0080 0 46124 ID 7 PET CZ CAP 0.100000 12.0110 0 46125 ID 7 PET C2 CL 0.630000 12.0110 0 46126 ID 7 PET O21 OBL -0.520000 15.9990 0 46127 ID 7 PET O22 OSL -0.340000 15.9990 0 46128 ID 7 PET C4 CTL2 -0.050000 12.0110 0 46129 ID 7 PET H41 HAL2 0.090000 1.0080 0 46130 ID 7 PET H42 HAL2 0.090000 1.0080 0 46131 ID 8 PET CD1 CAP -0.115000 12.0110 0 46132 ID 8 PET HD1 HP 0.115000 1.0080 0 46133 ID 8 PET CE1 CAP -0.115000 12.0110 0 46134 ID 8 PET HE1 HP 0.115000 1.0080 0 46135 ID 8 PET CD2 CAP -0.115000 12.0110 0 46136 ID 8 PET HD2 HP 0.115000 1.0080 0 46137 ID 8 PET CE2 CAP -0.115000 12.0110 0 46138 ID 8 PET HE2 HP 0.115000 1.0080 0 46139 ID 8 PET CG CAP 0.100000 12.0110 0 46140 ID 8 PET C1 CL 0.630000 12.0110 0 46141 ID 8 PET O11 OBL -0.520000 15.9990 0 46142 ID 8 PET O12 OSL -0.340000 15.9990 0 46143 ID 8 PET C3 CTL2 -0.050000 12.0110 0 46144 ID 8 PET H31 HAL2 0.090000 1.0080 0 46145 ID 8 PET H32 HAL2 0.090000 1.0080 0 46146 ID 8 PET CZ CAP 0.100000 12.0110 0 46147 ID 8 PET C2 CL 0.630000 12.0110 0 46148 ID 8 PET O21 OBL -0.520000 15.9990 0 46149 ID 8 PET O22 OSL -0.340000 15.9990 0 46150 ID 8 PET C4 CTL2 -0.050000 12.0110 0 46151 ID 8 PET H41 HAL2 0.090000 1.0080 0 46152 ID 8 PET H42 HAL2 0.090000 1.0080 0 46153 ID 9 PET C1 CD 0.750000 12.0110 0 46154 ID 9 PET O11 OB -0.550000 15.9990 0 46155 ID 9 PET O12 OH1 -0.610000 15.9990 0 46156 ID 9 PET CG CAP -0.030000 12.0110 0 46157 ID 9 PET H12 H 0.440000 1.0080 0 46158 ID 9 PET CD1 CAP -0.115000 12.0110 0 46159 ID 9 PET HD1 HP 0.115000 1.0080 0 46160 ID 9 PET CE1 CAP -0.115000 12.0110 0 46161 ID 9 PET HE1 HP 0.115000 1.0080 0 46162 ID 9 PET CD2 CAP -0.115000 12.0110 0 46163 ID 9 PET HD2 HP 0.115000 1.0080 0 46164 ID 9 PET CE2 CAP -0.115000 12.0110 0 46165 ID 9 PET HE2 HP 0.115000 1.0080 0 46166 ID 9 PET CZ CAP 0.100000 12.0110 0 46167 ID 9 PET C2 CL 0.630000 12.0110 0 46168 ID 9 PET O21 OBL -0.520000 15.9990 0 46169 ID 9 PET O22 OSL -0.340000 15.9990 0 46170 ID 9 PET C4 CTL2 -0.050000 12.0110 0 46171 ID 9 PET H41 HAL2 0.090000 1.0080 0 46172 ID 9 PET H42 HAL2 0.090000 1.0080 0 46173 IE 1 PET C2 CD 0.750000 12.0110 0 46174 IE 1 PET O21 OB -0.550000 15.9990 0 46175 IE 1 PET O22 OH1 -0.610000 15.9990 0 46176 IE 1 PET CZ CAP -0.030000 12.0110 0 46177 IE 1 PET H22 H 0.440000 1.0080 0 46178 IE 1 PET CD1 CAP -0.115000 12.0110 0 46179 IE 1 PET HD1 HP 0.115000 1.0080 0 46180 IE 1 PET CE1 CAP -0.115000 12.0110 0 46181 IE 1 PET HE1 HP 0.115000 1.0080 0 46182 IE 1 PET CD2 CAP -0.115000 12.0110 0 46183 IE 1 PET HD2 HP 0.115000 1.0080 0 46184 IE 1 PET CE2 CAP -0.115000 12.0110 0 46185 IE 1 PET HE2 HP 0.115000 1.0080 0 46186 IE 1 PET CG CAP 0.100000 12.0110 0 46187 IE 1 PET C1 CL 0.630000 12.0110 0 46188 IE 1 PET O11 OBL -0.520000 15.9990 0 46189 IE 1 PET O12 OSL -0.340000 15.9990 0 46190 IE 1 PET C3 CTL2 -0.050000 12.0110 0 46191 IE 1 PET H31 HAL2 0.090000 1.0080 0 46192 IE 1 PET H32 HAL2 0.090000 1.0080 0 46193 IE 2 PET CD1 CAP -0.115000 12.0110 0 46194 IE 2 PET HD1 HP 0.115000 1.0080 0 46195 IE 2 PET CE1 CAP -0.115000 12.0110 0 46196 IE 2 PET HE1 HP 0.115000 1.0080 0 46197 IE 2 PET CD2 CAP -0.115000 12.0110 0 46198 IE 2 PET HD2 HP 0.115000 1.0080 0 46199 IE 2 PET CE2 CAP -0.115000 12.0110 0 46200 IE 2 PET HE2 HP 0.115000 1.0080 0 46201 IE 2 PET CG CAP 0.100000 12.0110 0 46202 IE 2 PET C1 CL 0.630000 12.0110 0 46203 IE 2 PET O11 OBL -0.520000 15.9990 0 46204 IE 2 PET O12 OSL -0.340000 15.9990 0 46205 IE 2 PET C3 CTL2 -0.050000 12.0110 0 46206 IE 2 PET H31 HAL2 0.090000 1.0080 0 46207 IE 2 PET H32 HAL2 0.090000 1.0080 0 46208 IE 2 PET CZ CAP 0.100000 12.0110 0 46209 IE 2 PET C2 CL 0.630000 12.0110 0 46210 IE 2 PET O21 OBL -0.520000 15.9990 0 46211 IE 2 PET O22 OSL -0.340000 15.9990 0 46212 IE 2 PET C4 CTL2 -0.050000 12.0110 0 46213 IE 2 PET H41 HAL2 0.090000 1.0080 0 46214 IE 2 PET H42 HAL2 0.090000 1.0080 0 46215 IE 3 PET CD1 CAP -0.115000 12.0110 0 46216 IE 3 PET HD1 HP 0.115000 1.0080 0 46217 IE 3 PET CE1 CAP -0.115000 12.0110 0 46218 IE 3 PET HE1 HP 0.115000 1.0080 0 46219 IE 3 PET CD2 CAP -0.115000 12.0110 0 46220 IE 3 PET HD2 HP 0.115000 1.0080 0 46221 IE 3 PET CE2 CAP -0.115000 12.0110 0 46222 IE 3 PET HE2 HP 0.115000 1.0080 0 46223 IE 3 PET CG CAP 0.100000 12.0110 0 46224 IE 3 PET C1 CL 0.630000 12.0110 0 46225 IE 3 PET O11 OBL -0.520000 15.9990 0 46226 IE 3 PET O12 OSL -0.340000 15.9990 0 46227 IE 3 PET C3 CTL2 -0.050000 12.0110 0 46228 IE 3 PET H31 HAL2 0.090000 1.0080 0 46229 IE 3 PET H32 HAL2 0.090000 1.0080 0 46230 IE 3 PET CZ CAP 0.100000 12.0110 0 46231 IE 3 PET C2 CL 0.630000 12.0110 0 46232 IE 3 PET O21 OBL -0.520000 15.9990 0 46233 IE 3 PET O22 OSL -0.340000 15.9990 0 46234 IE 3 PET C4 CTL2 -0.050000 12.0110 0 46235 IE 3 PET H41 HAL2 0.090000 1.0080 0 46236 IE 3 PET H42 HAL2 0.090000 1.0080 0 46237 IE 4 PET CD1 CAP -0.115000 12.0110 0 46238 IE 4 PET HD1 HP 0.115000 1.0080 0 46239 IE 4 PET CE1 CAP -0.115000 12.0110 0 46240 IE 4 PET HE1 HP 0.115000 1.0080 0 46241 IE 4 PET CD2 CAP -0.115000 12.0110 0 46242 IE 4 PET HD2 HP 0.115000 1.0080 0 46243 IE 4 PET CE2 CAP -0.115000 12.0110 0 46244 IE 4 PET HE2 HP 0.115000 1.0080 0 46245 IE 4 PET CG CAP 0.100000 12.0110 0 46246 IE 4 PET C1 CL 0.630000 12.0110 0 46247 IE 4 PET O11 OBL -0.520000 15.9990 0 46248 IE 4 PET O12 OSL -0.340000 15.9990 0 46249 IE 4 PET C3 CTL2 -0.050000 12.0110 0 46250 IE 4 PET H31 HAL2 0.090000 1.0080 0 46251 IE 4 PET H32 HAL2 0.090000 1.0080 0 46252 IE 4 PET CZ CAP 0.100000 12.0110 0 46253 IE 4 PET C2 CL 0.630000 12.0110 0 46254 IE 4 PET O21 OBL -0.520000 15.9990 0 46255 IE 4 PET O22 OSL -0.340000 15.9990 0 46256 IE 4 PET C4 CTL2 -0.050000 12.0110 0 46257 IE 4 PET H41 HAL2 0.090000 1.0080 0 46258 IE 4 PET H42 HAL2 0.090000 1.0080 0 46259 IE 5 PET CD1 CAP -0.115000 12.0110 0 46260 IE 5 PET HD1 HP 0.115000 1.0080 0 46261 IE 5 PET CE1 CAP -0.115000 12.0110 0 46262 IE 5 PET HE1 HP 0.115000 1.0080 0 46263 IE 5 PET CD2 CAP -0.115000 12.0110 0 46264 IE 5 PET HD2 HP 0.115000 1.0080 0 46265 IE 5 PET CE2 CAP -0.115000 12.0110 0 46266 IE 5 PET HE2 HP 0.115000 1.0080 0 46267 IE 5 PET CG CAP 0.100000 12.0110 0 46268 IE 5 PET C1 CL 0.630000 12.0110 0 46269 IE 5 PET O11 OBL -0.520000 15.9990 0 46270 IE 5 PET O12 OSL -0.340000 15.9990 0 46271 IE 5 PET C3 CTL2 -0.050000 12.0110 0 46272 IE 5 PET H31 HAL2 0.090000 1.0080 0 46273 IE 5 PET H32 HAL2 0.090000 1.0080 0 46274 IE 5 PET CZ CAP 0.100000 12.0110 0 46275 IE 5 PET C2 CL 0.630000 12.0110 0 46276 IE 5 PET O21 OBL -0.520000 15.9990 0 46277 IE 5 PET O22 OSL -0.340000 15.9990 0 46278 IE 5 PET C4 CTL2 -0.050000 12.0110 0 46279 IE 5 PET H41 HAL2 0.090000 1.0080 0 46280 IE 5 PET H42 HAL2 0.090000 1.0080 0 46281 IE 6 PET CD1 CAP -0.115000 12.0110 0 46282 IE 6 PET HD1 HP 0.115000 1.0080 0 46283 IE 6 PET CE1 CAP -0.115000 12.0110 0 46284 IE 6 PET HE1 HP 0.115000 1.0080 0 46285 IE 6 PET CD2 CAP -0.115000 12.0110 0 46286 IE 6 PET HD2 HP 0.115000 1.0080 0 46287 IE 6 PET CE2 CAP -0.115000 12.0110 0 46288 IE 6 PET HE2 HP 0.115000 1.0080 0 46289 IE 6 PET CG CAP 0.100000 12.0110 0 46290 IE 6 PET C1 CL 0.630000 12.0110 0 46291 IE 6 PET O11 OBL -0.520000 15.9990 0 46292 IE 6 PET O12 OSL -0.340000 15.9990 0 46293 IE 6 PET C3 CTL2 -0.050000 12.0110 0 46294 IE 6 PET H31 HAL2 0.090000 1.0080 0 46295 IE 6 PET H32 HAL2 0.090000 1.0080 0 46296 IE 6 PET CZ CAP 0.100000 12.0110 0 46297 IE 6 PET C2 CL 0.630000 12.0110 0 46298 IE 6 PET O21 OBL -0.520000 15.9990 0 46299 IE 6 PET O22 OSL -0.340000 15.9990 0 46300 IE 6 PET C4 CTL2 -0.050000 12.0110 0 46301 IE 6 PET H41 HAL2 0.090000 1.0080 0 46302 IE 6 PET H42 HAL2 0.090000 1.0080 0 46303 IE 7 PET CD1 CAP -0.115000 12.0110 0 46304 IE 7 PET HD1 HP 0.115000 1.0080 0 46305 IE 7 PET CE1 CAP -0.115000 12.0110 0 46306 IE 7 PET HE1 HP 0.115000 1.0080 0 46307 IE 7 PET CD2 CAP -0.115000 12.0110 0 46308 IE 7 PET HD2 HP 0.115000 1.0080 0 46309 IE 7 PET CE2 CAP -0.115000 12.0110 0 46310 IE 7 PET HE2 HP 0.115000 1.0080 0 46311 IE 7 PET CG CAP 0.100000 12.0110 0 46312 IE 7 PET C1 CL 0.630000 12.0110 0 46313 IE 7 PET O11 OBL -0.520000 15.9990 0 46314 IE 7 PET O12 OSL -0.340000 15.9990 0 46315 IE 7 PET C3 CTL2 -0.050000 12.0110 0 46316 IE 7 PET H31 HAL2 0.090000 1.0080 0 46317 IE 7 PET H32 HAL2 0.090000 1.0080 0 46318 IE 7 PET CZ CAP 0.100000 12.0110 0 46319 IE 7 PET C2 CL 0.630000 12.0110 0 46320 IE 7 PET O21 OBL -0.520000 15.9990 0 46321 IE 7 PET O22 OSL -0.340000 15.9990 0 46322 IE 7 PET C4 CTL2 -0.050000 12.0110 0 46323 IE 7 PET H41 HAL2 0.090000 1.0080 0 46324 IE 7 PET H42 HAL2 0.090000 1.0080 0 46325 IE 8 PET CD1 CAP -0.115000 12.0110 0 46326 IE 8 PET HD1 HP 0.115000 1.0080 0 46327 IE 8 PET CE1 CAP -0.115000 12.0110 0 46328 IE 8 PET HE1 HP 0.115000 1.0080 0 46329 IE 8 PET CD2 CAP -0.115000 12.0110 0 46330 IE 8 PET HD2 HP 0.115000 1.0080 0 46331 IE 8 PET CE2 CAP -0.115000 12.0110 0 46332 IE 8 PET HE2 HP 0.115000 1.0080 0 46333 IE 8 PET CG CAP 0.100000 12.0110 0 46334 IE 8 PET C1 CL 0.630000 12.0110 0 46335 IE 8 PET O11 OBL -0.520000 15.9990 0 46336 IE 8 PET O12 OSL -0.340000 15.9990 0 46337 IE 8 PET C3 CTL2 -0.050000 12.0110 0 46338 IE 8 PET H31 HAL2 0.090000 1.0080 0 46339 IE 8 PET H32 HAL2 0.090000 1.0080 0 46340 IE 8 PET CZ CAP 0.100000 12.0110 0 46341 IE 8 PET C2 CL 0.630000 12.0110 0 46342 IE 8 PET O21 OBL -0.520000 15.9990 0 46343 IE 8 PET O22 OSL -0.340000 15.9990 0 46344 IE 8 PET C4 CTL2 -0.050000 12.0110 0 46345 IE 8 PET H41 HAL2 0.090000 1.0080 0 46346 IE 8 PET H42 HAL2 0.090000 1.0080 0 46347 IE 9 PET C1 CD 0.750000 12.0110 0 46348 IE 9 PET O11 OB -0.550000 15.9990 0 46349 IE 9 PET O12 OH1 -0.610000 15.9990 0 46350 IE 9 PET CG CAP -0.030000 12.0110 0 46351 IE 9 PET H12 H 0.440000 1.0080 0 46352 IE 9 PET CD1 CAP -0.115000 12.0110 0 46353 IE 9 PET HD1 HP 0.115000 1.0080 0 46354 IE 9 PET CE1 CAP -0.115000 12.0110 0 46355 IE 9 PET HE1 HP 0.115000 1.0080 0 46356 IE 9 PET CD2 CAP -0.115000 12.0110 0 46357 IE 9 PET HD2 HP 0.115000 1.0080 0 46358 IE 9 PET CE2 CAP -0.115000 12.0110 0 46359 IE 9 PET HE2 HP 0.115000 1.0080 0 46360 IE 9 PET CZ CAP 0.100000 12.0110 0 46361 IE 9 PET C2 CL 0.630000 12.0110 0 46362 IE 9 PET O21 OBL -0.520000 15.9990 0 46363 IE 9 PET O22 OSL -0.340000 15.9990 0 46364 IE 9 PET C4 CTL2 -0.050000 12.0110 0 46365 IE 9 PET H41 HAL2 0.090000 1.0080 0 46366 IE 9 PET H42 HAL2 0.090000 1.0080 0 46367 IF 1 PET C2 CD 0.750000 12.0110 0 46368 IF 1 PET O21 OB -0.550000 15.9990 0 46369 IF 1 PET O22 OH1 -0.610000 15.9990 0 46370 IF 1 PET CZ CAP -0.030000 12.0110 0 46371 IF 1 PET H22 H 0.440000 1.0080 0 46372 IF 1 PET CD1 CAP -0.115000 12.0110 0 46373 IF 1 PET HD1 HP 0.115000 1.0080 0 46374 IF 1 PET CE1 CAP -0.115000 12.0110 0 46375 IF 1 PET HE1 HP 0.115000 1.0080 0 46376 IF 1 PET CD2 CAP -0.115000 12.0110 0 46377 IF 1 PET HD2 HP 0.115000 1.0080 0 46378 IF 1 PET CE2 CAP -0.115000 12.0110 0 46379 IF 1 PET HE2 HP 0.115000 1.0080 0 46380 IF 1 PET CG CAP 0.100000 12.0110 0 46381 IF 1 PET C1 CL 0.630000 12.0110 0 46382 IF 1 PET O11 OBL -0.520000 15.9990 0 46383 IF 1 PET O12 OSL -0.340000 15.9990 0 46384 IF 1 PET C3 CTL2 -0.050000 12.0110 0 46385 IF 1 PET H31 HAL2 0.090000 1.0080 0 46386 IF 1 PET H32 HAL2 0.090000 1.0080 0 46387 IF 2 PET CD1 CAP -0.115000 12.0110 0 46388 IF 2 PET HD1 HP 0.115000 1.0080 0 46389 IF 2 PET CE1 CAP -0.115000 12.0110 0 46390 IF 2 PET HE1 HP 0.115000 1.0080 0 46391 IF 2 PET CD2 CAP -0.115000 12.0110 0 46392 IF 2 PET HD2 HP 0.115000 1.0080 0 46393 IF 2 PET CE2 CAP -0.115000 12.0110 0 46394 IF 2 PET HE2 HP 0.115000 1.0080 0 46395 IF 2 PET CG CAP 0.100000 12.0110 0 46396 IF 2 PET C1 CL 0.630000 12.0110 0 46397 IF 2 PET O11 OBL -0.520000 15.9990 0 46398 IF 2 PET O12 OSL -0.340000 15.9990 0 46399 IF 2 PET C3 CTL2 -0.050000 12.0110 0 46400 IF 2 PET H31 HAL2 0.090000 1.0080 0 46401 IF 2 PET H32 HAL2 0.090000 1.0080 0 46402 IF 2 PET CZ CAP 0.100000 12.0110 0 46403 IF 2 PET C2 CL 0.630000 12.0110 0 46404 IF 2 PET O21 OBL -0.520000 15.9990 0 46405 IF 2 PET O22 OSL -0.340000 15.9990 0 46406 IF 2 PET C4 CTL2 -0.050000 12.0110 0 46407 IF 2 PET H41 HAL2 0.090000 1.0080 0 46408 IF 2 PET H42 HAL2 0.090000 1.0080 0 46409 IF 3 PET CD1 CAP -0.115000 12.0110 0 46410 IF 3 PET HD1 HP 0.115000 1.0080 0 46411 IF 3 PET CE1 CAP -0.115000 12.0110 0 46412 IF 3 PET HE1 HP 0.115000 1.0080 0 46413 IF 3 PET CD2 CAP -0.115000 12.0110 0 46414 IF 3 PET HD2 HP 0.115000 1.0080 0 46415 IF 3 PET CE2 CAP -0.115000 12.0110 0 46416 IF 3 PET HE2 HP 0.115000 1.0080 0 46417 IF 3 PET CG CAP 0.100000 12.0110 0 46418 IF 3 PET C1 CL 0.630000 12.0110 0 46419 IF 3 PET O11 OBL -0.520000 15.9990 0 46420 IF 3 PET O12 OSL -0.340000 15.9990 0 46421 IF 3 PET C3 CTL2 -0.050000 12.0110 0 46422 IF 3 PET H31 HAL2 0.090000 1.0080 0 46423 IF 3 PET H32 HAL2 0.090000 1.0080 0 46424 IF 3 PET CZ CAP 0.100000 12.0110 0 46425 IF 3 PET C2 CL 0.630000 12.0110 0 46426 IF 3 PET O21 OBL -0.520000 15.9990 0 46427 IF 3 PET O22 OSL -0.340000 15.9990 0 46428 IF 3 PET C4 CTL2 -0.050000 12.0110 0 46429 IF 3 PET H41 HAL2 0.090000 1.0080 0 46430 IF 3 PET H42 HAL2 0.090000 1.0080 0 46431 IF 4 PET CD1 CAP -0.115000 12.0110 0 46432 IF 4 PET HD1 HP 0.115000 1.0080 0 46433 IF 4 PET CE1 CAP -0.115000 12.0110 0 46434 IF 4 PET HE1 HP 0.115000 1.0080 0 46435 IF 4 PET CD2 CAP -0.115000 12.0110 0 46436 IF 4 PET HD2 HP 0.115000 1.0080 0 46437 IF 4 PET CE2 CAP -0.115000 12.0110 0 46438 IF 4 PET HE2 HP 0.115000 1.0080 0 46439 IF 4 PET CG CAP 0.100000 12.0110 0 46440 IF 4 PET C1 CL 0.630000 12.0110 0 46441 IF 4 PET O11 OBL -0.520000 15.9990 0 46442 IF 4 PET O12 OSL -0.340000 15.9990 0 46443 IF 4 PET C3 CTL2 -0.050000 12.0110 0 46444 IF 4 PET H31 HAL2 0.090000 1.0080 0 46445 IF 4 PET H32 HAL2 0.090000 1.0080 0 46446 IF 4 PET CZ CAP 0.100000 12.0110 0 46447 IF 4 PET C2 CL 0.630000 12.0110 0 46448 IF 4 PET O21 OBL -0.520000 15.9990 0 46449 IF 4 PET O22 OSL -0.340000 15.9990 0 46450 IF 4 PET C4 CTL2 -0.050000 12.0110 0 46451 IF 4 PET H41 HAL2 0.090000 1.0080 0 46452 IF 4 PET H42 HAL2 0.090000 1.0080 0 46453 IF 5 PET CD1 CAP -0.115000 12.0110 0 46454 IF 5 PET HD1 HP 0.115000 1.0080 0 46455 IF 5 PET CE1 CAP -0.115000 12.0110 0 46456 IF 5 PET HE1 HP 0.115000 1.0080 0 46457 IF 5 PET CD2 CAP -0.115000 12.0110 0 46458 IF 5 PET HD2 HP 0.115000 1.0080 0 46459 IF 5 PET CE2 CAP -0.115000 12.0110 0 46460 IF 5 PET HE2 HP 0.115000 1.0080 0 46461 IF 5 PET CG CAP 0.100000 12.0110 0 46462 IF 5 PET C1 CL 0.630000 12.0110 0 46463 IF 5 PET O11 OBL -0.520000 15.9990 0 46464 IF 5 PET O12 OSL -0.340000 15.9990 0 46465 IF 5 PET C3 CTL2 -0.050000 12.0110 0 46466 IF 5 PET H31 HAL2 0.090000 1.0080 0 46467 IF 5 PET H32 HAL2 0.090000 1.0080 0 46468 IF 5 PET CZ CAP 0.100000 12.0110 0 46469 IF 5 PET C2 CL 0.630000 12.0110 0 46470 IF 5 PET O21 OBL -0.520000 15.9990 0 46471 IF 5 PET O22 OSL -0.340000 15.9990 0 46472 IF 5 PET C4 CTL2 -0.050000 12.0110 0 46473 IF 5 PET H41 HAL2 0.090000 1.0080 0 46474 IF 5 PET H42 HAL2 0.090000 1.0080 0 46475 IF 6 PET CD1 CAP -0.115000 12.0110 0 46476 IF 6 PET HD1 HP 0.115000 1.0080 0 46477 IF 6 PET CE1 CAP -0.115000 12.0110 0 46478 IF 6 PET HE1 HP 0.115000 1.0080 0 46479 IF 6 PET CD2 CAP -0.115000 12.0110 0 46480 IF 6 PET HD2 HP 0.115000 1.0080 0 46481 IF 6 PET CE2 CAP -0.115000 12.0110 0 46482 IF 6 PET HE2 HP 0.115000 1.0080 0 46483 IF 6 PET CG CAP 0.100000 12.0110 0 46484 IF 6 PET C1 CL 0.630000 12.0110 0 46485 IF 6 PET O11 OBL -0.520000 15.9990 0 46486 IF 6 PET O12 OSL -0.340000 15.9990 0 46487 IF 6 PET C3 CTL2 -0.050000 12.0110 0 46488 IF 6 PET H31 HAL2 0.090000 1.0080 0 46489 IF 6 PET H32 HAL2 0.090000 1.0080 0 46490 IF 6 PET CZ CAP 0.100000 12.0110 0 46491 IF 6 PET C2 CL 0.630000 12.0110 0 46492 IF 6 PET O21 OBL -0.520000 15.9990 0 46493 IF 6 PET O22 OSL -0.340000 15.9990 0 46494 IF 6 PET C4 CTL2 -0.050000 12.0110 0 46495 IF 6 PET H41 HAL2 0.090000 1.0080 0 46496 IF 6 PET H42 HAL2 0.090000 1.0080 0 46497 IF 7 PET CD1 CAP -0.115000 12.0110 0 46498 IF 7 PET HD1 HP 0.115000 1.0080 0 46499 IF 7 PET CE1 CAP -0.115000 12.0110 0 46500 IF 7 PET HE1 HP 0.115000 1.0080 0 46501 IF 7 PET CD2 CAP -0.115000 12.0110 0 46502 IF 7 PET HD2 HP 0.115000 1.0080 0 46503 IF 7 PET CE2 CAP -0.115000 12.0110 0 46504 IF 7 PET HE2 HP 0.115000 1.0080 0 46505 IF 7 PET CG CAP 0.100000 12.0110 0 46506 IF 7 PET C1 CL 0.630000 12.0110 0 46507 IF 7 PET O11 OBL -0.520000 15.9990 0 46508 IF 7 PET O12 OSL -0.340000 15.9990 0 46509 IF 7 PET C3 CTL2 -0.050000 12.0110 0 46510 IF 7 PET H31 HAL2 0.090000 1.0080 0 46511 IF 7 PET H32 HAL2 0.090000 1.0080 0 46512 IF 7 PET CZ CAP 0.100000 12.0110 0 46513 IF 7 PET C2 CL 0.630000 12.0110 0 46514 IF 7 PET O21 OBL -0.520000 15.9990 0 46515 IF 7 PET O22 OSL -0.340000 15.9990 0 46516 IF 7 PET C4 CTL2 -0.050000 12.0110 0 46517 IF 7 PET H41 HAL2 0.090000 1.0080 0 46518 IF 7 PET H42 HAL2 0.090000 1.0080 0 46519 IF 8 PET CD1 CAP -0.115000 12.0110 0 46520 IF 8 PET HD1 HP 0.115000 1.0080 0 46521 IF 8 PET CE1 CAP -0.115000 12.0110 0 46522 IF 8 PET HE1 HP 0.115000 1.0080 0 46523 IF 8 PET CD2 CAP -0.115000 12.0110 0 46524 IF 8 PET HD2 HP 0.115000 1.0080 0 46525 IF 8 PET CE2 CAP -0.115000 12.0110 0 46526 IF 8 PET HE2 HP 0.115000 1.0080 0 46527 IF 8 PET CG CAP 0.100000 12.0110 0 46528 IF 8 PET C1 CL 0.630000 12.0110 0 46529 IF 8 PET O11 OBL -0.520000 15.9990 0 46530 IF 8 PET O12 OSL -0.340000 15.9990 0 46531 IF 8 PET C3 CTL2 -0.050000 12.0110 0 46532 IF 8 PET H31 HAL2 0.090000 1.0080 0 46533 IF 8 PET H32 HAL2 0.090000 1.0080 0 46534 IF 8 PET CZ CAP 0.100000 12.0110 0 46535 IF 8 PET C2 CL 0.630000 12.0110 0 46536 IF 8 PET O21 OBL -0.520000 15.9990 0 46537 IF 8 PET O22 OSL -0.340000 15.9990 0 46538 IF 8 PET C4 CTL2 -0.050000 12.0110 0 46539 IF 8 PET H41 HAL2 0.090000 1.0080 0 46540 IF 8 PET H42 HAL2 0.090000 1.0080 0 46541 IF 9 PET C1 CD 0.750000 12.0110 0 46542 IF 9 PET O11 OB -0.550000 15.9990 0 46543 IF 9 PET O12 OH1 -0.610000 15.9990 0 46544 IF 9 PET CG CAP -0.030000 12.0110 0 46545 IF 9 PET H12 H 0.440000 1.0080 0 46546 IF 9 PET CD1 CAP -0.115000 12.0110 0 46547 IF 9 PET HD1 HP 0.115000 1.0080 0 46548 IF 9 PET CE1 CAP -0.115000 12.0110 0 46549 IF 9 PET HE1 HP 0.115000 1.0080 0 46550 IF 9 PET CD2 CAP -0.115000 12.0110 0 46551 IF 9 PET HD2 HP 0.115000 1.0080 0 46552 IF 9 PET CE2 CAP -0.115000 12.0110 0 46553 IF 9 PET HE2 HP 0.115000 1.0080 0 46554 IF 9 PET CZ CAP 0.100000 12.0110 0 46555 IF 9 PET C2 CL 0.630000 12.0110 0 46556 IF 9 PET O21 OBL -0.520000 15.9990 0 46557 IF 9 PET O22 OSL -0.340000 15.9990 0 46558 IF 9 PET C4 CTL2 -0.050000 12.0110 0 46559 IF 9 PET H41 HAL2 0.090000 1.0080 0 46560 IF 9 PET H42 HAL2 0.090000 1.0080 0 46561 IG 1 PET C2 CD 0.750000 12.0110 0 46562 IG 1 PET O21 OB -0.550000 15.9990 0 46563 IG 1 PET O22 OH1 -0.610000 15.9990 0 46564 IG 1 PET CZ CAP -0.030000 12.0110 0 46565 IG 1 PET H22 H 0.440000 1.0080 0 46566 IG 1 PET CD1 CAP -0.115000 12.0110 0 46567 IG 1 PET HD1 HP 0.115000 1.0080 0 46568 IG 1 PET CE1 CAP -0.115000 12.0110 0 46569 IG 1 PET HE1 HP 0.115000 1.0080 0 46570 IG 1 PET CD2 CAP -0.115000 12.0110 0 46571 IG 1 PET HD2 HP 0.115000 1.0080 0 46572 IG 1 PET CE2 CAP -0.115000 12.0110 0 46573 IG 1 PET HE2 HP 0.115000 1.0080 0 46574 IG 1 PET CG CAP 0.100000 12.0110 0 46575 IG 1 PET C1 CL 0.630000 12.0110 0 46576 IG 1 PET O11 OBL -0.520000 15.9990 0 46577 IG 1 PET O12 OSL -0.340000 15.9990 0 46578 IG 1 PET C3 CTL2 -0.050000 12.0110 0 46579 IG 1 PET H31 HAL2 0.090000 1.0080 0 46580 IG 1 PET H32 HAL2 0.090000 1.0080 0 46581 IG 2 PET CD1 CAP -0.115000 12.0110 0 46582 IG 2 PET HD1 HP 0.115000 1.0080 0 46583 IG 2 PET CE1 CAP -0.115000 12.0110 0 46584 IG 2 PET HE1 HP 0.115000 1.0080 0 46585 IG 2 PET CD2 CAP -0.115000 12.0110 0 46586 IG 2 PET HD2 HP 0.115000 1.0080 0 46587 IG 2 PET CE2 CAP -0.115000 12.0110 0 46588 IG 2 PET HE2 HP 0.115000 1.0080 0 46589 IG 2 PET CG CAP 0.100000 12.0110 0 46590 IG 2 PET C1 CL 0.630000 12.0110 0 46591 IG 2 PET O11 OBL -0.520000 15.9990 0 46592 IG 2 PET O12 OSL -0.340000 15.9990 0 46593 IG 2 PET C3 CTL2 -0.050000 12.0110 0 46594 IG 2 PET H31 HAL2 0.090000 1.0080 0 46595 IG 2 PET H32 HAL2 0.090000 1.0080 0 46596 IG 2 PET CZ CAP 0.100000 12.0110 0 46597 IG 2 PET C2 CL 0.630000 12.0110 0 46598 IG 2 PET O21 OBL -0.520000 15.9990 0 46599 IG 2 PET O22 OSL -0.340000 15.9990 0 46600 IG 2 PET C4 CTL2 -0.050000 12.0110 0 46601 IG 2 PET H41 HAL2 0.090000 1.0080 0 46602 IG 2 PET H42 HAL2 0.090000 1.0080 0 46603 IG 3 PET CD1 CAP -0.115000 12.0110 0 46604 IG 3 PET HD1 HP 0.115000 1.0080 0 46605 IG 3 PET CE1 CAP -0.115000 12.0110 0 46606 IG 3 PET HE1 HP 0.115000 1.0080 0 46607 IG 3 PET CD2 CAP -0.115000 12.0110 0 46608 IG 3 PET HD2 HP 0.115000 1.0080 0 46609 IG 3 PET CE2 CAP -0.115000 12.0110 0 46610 IG 3 PET HE2 HP 0.115000 1.0080 0 46611 IG 3 PET CG CAP 0.100000 12.0110 0 46612 IG 3 PET C1 CL 0.630000 12.0110 0 46613 IG 3 PET O11 OBL -0.520000 15.9990 0 46614 IG 3 PET O12 OSL -0.340000 15.9990 0 46615 IG 3 PET C3 CTL2 -0.050000 12.0110 0 46616 IG 3 PET H31 HAL2 0.090000 1.0080 0 46617 IG 3 PET H32 HAL2 0.090000 1.0080 0 46618 IG 3 PET CZ CAP 0.100000 12.0110 0 46619 IG 3 PET C2 CL 0.630000 12.0110 0 46620 IG 3 PET O21 OBL -0.520000 15.9990 0 46621 IG 3 PET O22 OSL -0.340000 15.9990 0 46622 IG 3 PET C4 CTL2 -0.050000 12.0110 0 46623 IG 3 PET H41 HAL2 0.090000 1.0080 0 46624 IG 3 PET H42 HAL2 0.090000 1.0080 0 46625 IG 4 PET CD1 CAP -0.115000 12.0110 0 46626 IG 4 PET HD1 HP 0.115000 1.0080 0 46627 IG 4 PET CE1 CAP -0.115000 12.0110 0 46628 IG 4 PET HE1 HP 0.115000 1.0080 0 46629 IG 4 PET CD2 CAP -0.115000 12.0110 0 46630 IG 4 PET HD2 HP 0.115000 1.0080 0 46631 IG 4 PET CE2 CAP -0.115000 12.0110 0 46632 IG 4 PET HE2 HP 0.115000 1.0080 0 46633 IG 4 PET CG CAP 0.100000 12.0110 0 46634 IG 4 PET C1 CL 0.630000 12.0110 0 46635 IG 4 PET O11 OBL -0.520000 15.9990 0 46636 IG 4 PET O12 OSL -0.340000 15.9990 0 46637 IG 4 PET C3 CTL2 -0.050000 12.0110 0 46638 IG 4 PET H31 HAL2 0.090000 1.0080 0 46639 IG 4 PET H32 HAL2 0.090000 1.0080 0 46640 IG 4 PET CZ CAP 0.100000 12.0110 0 46641 IG 4 PET C2 CL 0.630000 12.0110 0 46642 IG 4 PET O21 OBL -0.520000 15.9990 0 46643 IG 4 PET O22 OSL -0.340000 15.9990 0 46644 IG 4 PET C4 CTL2 -0.050000 12.0110 0 46645 IG 4 PET H41 HAL2 0.090000 1.0080 0 46646 IG 4 PET H42 HAL2 0.090000 1.0080 0 46647 IG 5 PET CD1 CAP -0.115000 12.0110 0 46648 IG 5 PET HD1 HP 0.115000 1.0080 0 46649 IG 5 PET CE1 CAP -0.115000 12.0110 0 46650 IG 5 PET HE1 HP 0.115000 1.0080 0 46651 IG 5 PET CD2 CAP -0.115000 12.0110 0 46652 IG 5 PET HD2 HP 0.115000 1.0080 0 46653 IG 5 PET CE2 CAP -0.115000 12.0110 0 46654 IG 5 PET HE2 HP 0.115000 1.0080 0 46655 IG 5 PET CG CAP 0.100000 12.0110 0 46656 IG 5 PET C1 CL 0.630000 12.0110 0 46657 IG 5 PET O11 OBL -0.520000 15.9990 0 46658 IG 5 PET O12 OSL -0.340000 15.9990 0 46659 IG 5 PET C3 CTL2 -0.050000 12.0110 0 46660 IG 5 PET H31 HAL2 0.090000 1.0080 0 46661 IG 5 PET H32 HAL2 0.090000 1.0080 0 46662 IG 5 PET CZ CAP 0.100000 12.0110 0 46663 IG 5 PET C2 CL 0.630000 12.0110 0 46664 IG 5 PET O21 OBL -0.520000 15.9990 0 46665 IG 5 PET O22 OSL -0.340000 15.9990 0 46666 IG 5 PET C4 CTL2 -0.050000 12.0110 0 46667 IG 5 PET H41 HAL2 0.090000 1.0080 0 46668 IG 5 PET H42 HAL2 0.090000 1.0080 0 46669 IG 6 PET CD1 CAP -0.115000 12.0110 0 46670 IG 6 PET HD1 HP 0.115000 1.0080 0 46671 IG 6 PET CE1 CAP -0.115000 12.0110 0 46672 IG 6 PET HE1 HP 0.115000 1.0080 0 46673 IG 6 PET CD2 CAP -0.115000 12.0110 0 46674 IG 6 PET HD2 HP 0.115000 1.0080 0 46675 IG 6 PET CE2 CAP -0.115000 12.0110 0 46676 IG 6 PET HE2 HP 0.115000 1.0080 0 46677 IG 6 PET CG CAP 0.100000 12.0110 0 46678 IG 6 PET C1 CL 0.630000 12.0110 0 46679 IG 6 PET O11 OBL -0.520000 15.9990 0 46680 IG 6 PET O12 OSL -0.340000 15.9990 0 46681 IG 6 PET C3 CTL2 -0.050000 12.0110 0 46682 IG 6 PET H31 HAL2 0.090000 1.0080 0 46683 IG 6 PET H32 HAL2 0.090000 1.0080 0 46684 IG 6 PET CZ CAP 0.100000 12.0110 0 46685 IG 6 PET C2 CL 0.630000 12.0110 0 46686 IG 6 PET O21 OBL -0.520000 15.9990 0 46687 IG 6 PET O22 OSL -0.340000 15.9990 0 46688 IG 6 PET C4 CTL2 -0.050000 12.0110 0 46689 IG 6 PET H41 HAL2 0.090000 1.0080 0 46690 IG 6 PET H42 HAL2 0.090000 1.0080 0 46691 IG 7 PET CD1 CAP -0.115000 12.0110 0 46692 IG 7 PET HD1 HP 0.115000 1.0080 0 46693 IG 7 PET CE1 CAP -0.115000 12.0110 0 46694 IG 7 PET HE1 HP 0.115000 1.0080 0 46695 IG 7 PET CD2 CAP -0.115000 12.0110 0 46696 IG 7 PET HD2 HP 0.115000 1.0080 0 46697 IG 7 PET CE2 CAP -0.115000 12.0110 0 46698 IG 7 PET HE2 HP 0.115000 1.0080 0 46699 IG 7 PET CG CAP 0.100000 12.0110 0 46700 IG 7 PET C1 CL 0.630000 12.0110 0 46701 IG 7 PET O11 OBL -0.520000 15.9990 0 46702 IG 7 PET O12 OSL -0.340000 15.9990 0 46703 IG 7 PET C3 CTL2 -0.050000 12.0110 0 46704 IG 7 PET H31 HAL2 0.090000 1.0080 0 46705 IG 7 PET H32 HAL2 0.090000 1.0080 0 46706 IG 7 PET CZ CAP 0.100000 12.0110 0 46707 IG 7 PET C2 CL 0.630000 12.0110 0 46708 IG 7 PET O21 OBL -0.520000 15.9990 0 46709 IG 7 PET O22 OSL -0.340000 15.9990 0 46710 IG 7 PET C4 CTL2 -0.050000 12.0110 0 46711 IG 7 PET H41 HAL2 0.090000 1.0080 0 46712 IG 7 PET H42 HAL2 0.090000 1.0080 0 46713 IG 8 PET CD1 CAP -0.115000 12.0110 0 46714 IG 8 PET HD1 HP 0.115000 1.0080 0 46715 IG 8 PET CE1 CAP -0.115000 12.0110 0 46716 IG 8 PET HE1 HP 0.115000 1.0080 0 46717 IG 8 PET CD2 CAP -0.115000 12.0110 0 46718 IG 8 PET HD2 HP 0.115000 1.0080 0 46719 IG 8 PET CE2 CAP -0.115000 12.0110 0 46720 IG 8 PET HE2 HP 0.115000 1.0080 0 46721 IG 8 PET CG CAP 0.100000 12.0110 0 46722 IG 8 PET C1 CL 0.630000 12.0110 0 46723 IG 8 PET O11 OBL -0.520000 15.9990 0 46724 IG 8 PET O12 OSL -0.340000 15.9990 0 46725 IG 8 PET C3 CTL2 -0.050000 12.0110 0 46726 IG 8 PET H31 HAL2 0.090000 1.0080 0 46727 IG 8 PET H32 HAL2 0.090000 1.0080 0 46728 IG 8 PET CZ CAP 0.100000 12.0110 0 46729 IG 8 PET C2 CL 0.630000 12.0110 0 46730 IG 8 PET O21 OBL -0.520000 15.9990 0 46731 IG 8 PET O22 OSL -0.340000 15.9990 0 46732 IG 8 PET C4 CTL2 -0.050000 12.0110 0 46733 IG 8 PET H41 HAL2 0.090000 1.0080 0 46734 IG 8 PET H42 HAL2 0.090000 1.0080 0 46735 IG 9 PET C1 CD 0.750000 12.0110 0 46736 IG 9 PET O11 OB -0.550000 15.9990 0 46737 IG 9 PET O12 OH1 -0.610000 15.9990 0 46738 IG 9 PET CG CAP -0.030000 12.0110 0 46739 IG 9 PET H12 H 0.440000 1.0080 0 46740 IG 9 PET CD1 CAP -0.115000 12.0110 0 46741 IG 9 PET HD1 HP 0.115000 1.0080 0 46742 IG 9 PET CE1 CAP -0.115000 12.0110 0 46743 IG 9 PET HE1 HP 0.115000 1.0080 0 46744 IG 9 PET CD2 CAP -0.115000 12.0110 0 46745 IG 9 PET HD2 HP 0.115000 1.0080 0 46746 IG 9 PET CE2 CAP -0.115000 12.0110 0 46747 IG 9 PET HE2 HP 0.115000 1.0080 0 46748 IG 9 PET CZ CAP 0.100000 12.0110 0 46749 IG 9 PET C2 CL 0.630000 12.0110 0 46750 IG 9 PET O21 OBL -0.520000 15.9990 0 46751 IG 9 PET O22 OSL -0.340000 15.9990 0 46752 IG 9 PET C4 CTL2 -0.050000 12.0110 0 46753 IG 9 PET H41 HAL2 0.090000 1.0080 0 46754 IG 9 PET H42 HAL2 0.090000 1.0080 0 46755 IH 1 PET C2 CD 0.750000 12.0110 0 46756 IH 1 PET O21 OB -0.550000 15.9990 0 46757 IH 1 PET O22 OH1 -0.610000 15.9990 0 46758 IH 1 PET CZ CAP -0.030000 12.0110 0 46759 IH 1 PET H22 H 0.440000 1.0080 0 46760 IH 1 PET CD1 CAP -0.115000 12.0110 0 46761 IH 1 PET HD1 HP 0.115000 1.0080 0 46762 IH 1 PET CE1 CAP -0.115000 12.0110 0 46763 IH 1 PET HE1 HP 0.115000 1.0080 0 46764 IH 1 PET CD2 CAP -0.115000 12.0110 0 46765 IH 1 PET HD2 HP 0.115000 1.0080 0 46766 IH 1 PET CE2 CAP -0.115000 12.0110 0 46767 IH 1 PET HE2 HP 0.115000 1.0080 0 46768 IH 1 PET CG CAP 0.100000 12.0110 0 46769 IH 1 PET C1 CL 0.630000 12.0110 0 46770 IH 1 PET O11 OBL -0.520000 15.9990 0 46771 IH 1 PET O12 OSL -0.340000 15.9990 0 46772 IH 1 PET C3 CTL2 -0.050000 12.0110 0 46773 IH 1 PET H31 HAL2 0.090000 1.0080 0 46774 IH 1 PET H32 HAL2 0.090000 1.0080 0 46775 IH 2 PET CD1 CAP -0.115000 12.0110 0 46776 IH 2 PET HD1 HP 0.115000 1.0080 0 46777 IH 2 PET CE1 CAP -0.115000 12.0110 0 46778 IH 2 PET HE1 HP 0.115000 1.0080 0 46779 IH 2 PET CD2 CAP -0.115000 12.0110 0 46780 IH 2 PET HD2 HP 0.115000 1.0080 0 46781 IH 2 PET CE2 CAP -0.115000 12.0110 0 46782 IH 2 PET HE2 HP 0.115000 1.0080 0 46783 IH 2 PET CG CAP 0.100000 12.0110 0 46784 IH 2 PET C1 CL 0.630000 12.0110 0 46785 IH 2 PET O11 OBL -0.520000 15.9990 0 46786 IH 2 PET O12 OSL -0.340000 15.9990 0 46787 IH 2 PET C3 CTL2 -0.050000 12.0110 0 46788 IH 2 PET H31 HAL2 0.090000 1.0080 0 46789 IH 2 PET H32 HAL2 0.090000 1.0080 0 46790 IH 2 PET CZ CAP 0.100000 12.0110 0 46791 IH 2 PET C2 CL 0.630000 12.0110 0 46792 IH 2 PET O21 OBL -0.520000 15.9990 0 46793 IH 2 PET O22 OSL -0.340000 15.9990 0 46794 IH 2 PET C4 CTL2 -0.050000 12.0110 0 46795 IH 2 PET H41 HAL2 0.090000 1.0080 0 46796 IH 2 PET H42 HAL2 0.090000 1.0080 0 46797 IH 3 PET CD1 CAP -0.115000 12.0110 0 46798 IH 3 PET HD1 HP 0.115000 1.0080 0 46799 IH 3 PET CE1 CAP -0.115000 12.0110 0 46800 IH 3 PET HE1 HP 0.115000 1.0080 0 46801 IH 3 PET CD2 CAP -0.115000 12.0110 0 46802 IH 3 PET HD2 HP 0.115000 1.0080 0 46803 IH 3 PET CE2 CAP -0.115000 12.0110 0 46804 IH 3 PET HE2 HP 0.115000 1.0080 0 46805 IH 3 PET CG CAP 0.100000 12.0110 0 46806 IH 3 PET C1 CL 0.630000 12.0110 0 46807 IH 3 PET O11 OBL -0.520000 15.9990 0 46808 IH 3 PET O12 OSL -0.340000 15.9990 0 46809 IH 3 PET C3 CTL2 -0.050000 12.0110 0 46810 IH 3 PET H31 HAL2 0.090000 1.0080 0 46811 IH 3 PET H32 HAL2 0.090000 1.0080 0 46812 IH 3 PET CZ CAP 0.100000 12.0110 0 46813 IH 3 PET C2 CL 0.630000 12.0110 0 46814 IH 3 PET O21 OBL -0.520000 15.9990 0 46815 IH 3 PET O22 OSL -0.340000 15.9990 0 46816 IH 3 PET C4 CTL2 -0.050000 12.0110 0 46817 IH 3 PET H41 HAL2 0.090000 1.0080 0 46818 IH 3 PET H42 HAL2 0.090000 1.0080 0 46819 IH 4 PET CD1 CAP -0.115000 12.0110 0 46820 IH 4 PET HD1 HP 0.115000 1.0080 0 46821 IH 4 PET CE1 CAP -0.115000 12.0110 0 46822 IH 4 PET HE1 HP 0.115000 1.0080 0 46823 IH 4 PET CD2 CAP -0.115000 12.0110 0 46824 IH 4 PET HD2 HP 0.115000 1.0080 0 46825 IH 4 PET CE2 CAP -0.115000 12.0110 0 46826 IH 4 PET HE2 HP 0.115000 1.0080 0 46827 IH 4 PET CG CAP 0.100000 12.0110 0 46828 IH 4 PET C1 CL 0.630000 12.0110 0 46829 IH 4 PET O11 OBL -0.520000 15.9990 0 46830 IH 4 PET O12 OSL -0.340000 15.9990 0 46831 IH 4 PET C3 CTL2 -0.050000 12.0110 0 46832 IH 4 PET H31 HAL2 0.090000 1.0080 0 46833 IH 4 PET H32 HAL2 0.090000 1.0080 0 46834 IH 4 PET CZ CAP 0.100000 12.0110 0 46835 IH 4 PET C2 CL 0.630000 12.0110 0 46836 IH 4 PET O21 OBL -0.520000 15.9990 0 46837 IH 4 PET O22 OSL -0.340000 15.9990 0 46838 IH 4 PET C4 CTL2 -0.050000 12.0110 0 46839 IH 4 PET H41 HAL2 0.090000 1.0080 0 46840 IH 4 PET H42 HAL2 0.090000 1.0080 0 46841 IH 5 PET CD1 CAP -0.115000 12.0110 0 46842 IH 5 PET HD1 HP 0.115000 1.0080 0 46843 IH 5 PET CE1 CAP -0.115000 12.0110 0 46844 IH 5 PET HE1 HP 0.115000 1.0080 0 46845 IH 5 PET CD2 CAP -0.115000 12.0110 0 46846 IH 5 PET HD2 HP 0.115000 1.0080 0 46847 IH 5 PET CE2 CAP -0.115000 12.0110 0 46848 IH 5 PET HE2 HP 0.115000 1.0080 0 46849 IH 5 PET CG CAP 0.100000 12.0110 0 46850 IH 5 PET C1 CL 0.630000 12.0110 0 46851 IH 5 PET O11 OBL -0.520000 15.9990 0 46852 IH 5 PET O12 OSL -0.340000 15.9990 0 46853 IH 5 PET C3 CTL2 -0.050000 12.0110 0 46854 IH 5 PET H31 HAL2 0.090000 1.0080 0 46855 IH 5 PET H32 HAL2 0.090000 1.0080 0 46856 IH 5 PET CZ CAP 0.100000 12.0110 0 46857 IH 5 PET C2 CL 0.630000 12.0110 0 46858 IH 5 PET O21 OBL -0.520000 15.9990 0 46859 IH 5 PET O22 OSL -0.340000 15.9990 0 46860 IH 5 PET C4 CTL2 -0.050000 12.0110 0 46861 IH 5 PET H41 HAL2 0.090000 1.0080 0 46862 IH 5 PET H42 HAL2 0.090000 1.0080 0 46863 IH 6 PET CD1 CAP -0.115000 12.0110 0 46864 IH 6 PET HD1 HP 0.115000 1.0080 0 46865 IH 6 PET CE1 CAP -0.115000 12.0110 0 46866 IH 6 PET HE1 HP 0.115000 1.0080 0 46867 IH 6 PET CD2 CAP -0.115000 12.0110 0 46868 IH 6 PET HD2 HP 0.115000 1.0080 0 46869 IH 6 PET CE2 CAP -0.115000 12.0110 0 46870 IH 6 PET HE2 HP 0.115000 1.0080 0 46871 IH 6 PET CG CAP 0.100000 12.0110 0 46872 IH 6 PET C1 CL 0.630000 12.0110 0 46873 IH 6 PET O11 OBL -0.520000 15.9990 0 46874 IH 6 PET O12 OSL -0.340000 15.9990 0 46875 IH 6 PET C3 CTL2 -0.050000 12.0110 0 46876 IH 6 PET H31 HAL2 0.090000 1.0080 0 46877 IH 6 PET H32 HAL2 0.090000 1.0080 0 46878 IH 6 PET CZ CAP 0.100000 12.0110 0 46879 IH 6 PET C2 CL 0.630000 12.0110 0 46880 IH 6 PET O21 OBL -0.520000 15.9990 0 46881 IH 6 PET O22 OSL -0.340000 15.9990 0 46882 IH 6 PET C4 CTL2 -0.050000 12.0110 0 46883 IH 6 PET H41 HAL2 0.090000 1.0080 0 46884 IH 6 PET H42 HAL2 0.090000 1.0080 0 46885 IH 7 PET CD1 CAP -0.115000 12.0110 0 46886 IH 7 PET HD1 HP 0.115000 1.0080 0 46887 IH 7 PET CE1 CAP -0.115000 12.0110 0 46888 IH 7 PET HE1 HP 0.115000 1.0080 0 46889 IH 7 PET CD2 CAP -0.115000 12.0110 0 46890 IH 7 PET HD2 HP 0.115000 1.0080 0 46891 IH 7 PET CE2 CAP -0.115000 12.0110 0 46892 IH 7 PET HE2 HP 0.115000 1.0080 0 46893 IH 7 PET CG CAP 0.100000 12.0110 0 46894 IH 7 PET C1 CL 0.630000 12.0110 0 46895 IH 7 PET O11 OBL -0.520000 15.9990 0 46896 IH 7 PET O12 OSL -0.340000 15.9990 0 46897 IH 7 PET C3 CTL2 -0.050000 12.0110 0 46898 IH 7 PET H31 HAL2 0.090000 1.0080 0 46899 IH 7 PET H32 HAL2 0.090000 1.0080 0 46900 IH 7 PET CZ CAP 0.100000 12.0110 0 46901 IH 7 PET C2 CL 0.630000 12.0110 0 46902 IH 7 PET O21 OBL -0.520000 15.9990 0 46903 IH 7 PET O22 OSL -0.340000 15.9990 0 46904 IH 7 PET C4 CTL2 -0.050000 12.0110 0 46905 IH 7 PET H41 HAL2 0.090000 1.0080 0 46906 IH 7 PET H42 HAL2 0.090000 1.0080 0 46907 IH 8 PET CD1 CAP -0.115000 12.0110 0 46908 IH 8 PET HD1 HP 0.115000 1.0080 0 46909 IH 8 PET CE1 CAP -0.115000 12.0110 0 46910 IH 8 PET HE1 HP 0.115000 1.0080 0 46911 IH 8 PET CD2 CAP -0.115000 12.0110 0 46912 IH 8 PET HD2 HP 0.115000 1.0080 0 46913 IH 8 PET CE2 CAP -0.115000 12.0110 0 46914 IH 8 PET HE2 HP 0.115000 1.0080 0 46915 IH 8 PET CG CAP 0.100000 12.0110 0 46916 IH 8 PET C1 CL 0.630000 12.0110 0 46917 IH 8 PET O11 OBL -0.520000 15.9990 0 46918 IH 8 PET O12 OSL -0.340000 15.9990 0 46919 IH 8 PET C3 CTL2 -0.050000 12.0110 0 46920 IH 8 PET H31 HAL2 0.090000 1.0080 0 46921 IH 8 PET H32 HAL2 0.090000 1.0080 0 46922 IH 8 PET CZ CAP 0.100000 12.0110 0 46923 IH 8 PET C2 CL 0.630000 12.0110 0 46924 IH 8 PET O21 OBL -0.520000 15.9990 0 46925 IH 8 PET O22 OSL -0.340000 15.9990 0 46926 IH 8 PET C4 CTL2 -0.050000 12.0110 0 46927 IH 8 PET H41 HAL2 0.090000 1.0080 0 46928 IH 8 PET H42 HAL2 0.090000 1.0080 0 46929 IH 9 PET C1 CD 0.750000 12.0110 0 46930 IH 9 PET O11 OB -0.550000 15.9990 0 46931 IH 9 PET O12 OH1 -0.610000 15.9990 0 46932 IH 9 PET CG CAP -0.030000 12.0110 0 46933 IH 9 PET H12 H 0.440000 1.0080 0 46934 IH 9 PET CD1 CAP -0.115000 12.0110 0 46935 IH 9 PET HD1 HP 0.115000 1.0080 0 46936 IH 9 PET CE1 CAP -0.115000 12.0110 0 46937 IH 9 PET HE1 HP 0.115000 1.0080 0 46938 IH 9 PET CD2 CAP -0.115000 12.0110 0 46939 IH 9 PET HD2 HP 0.115000 1.0080 0 46940 IH 9 PET CE2 CAP -0.115000 12.0110 0 46941 IH 9 PET HE2 HP 0.115000 1.0080 0 46942 IH 9 PET CZ CAP 0.100000 12.0110 0 46943 IH 9 PET C2 CL 0.630000 12.0110 0 46944 IH 9 PET O21 OBL -0.520000 15.9990 0 46945 IH 9 PET O22 OSL -0.340000 15.9990 0 46946 IH 9 PET C4 CTL2 -0.050000 12.0110 0 46947 IH 9 PET H41 HAL2 0.090000 1.0080 0 46948 IH 9 PET H42 HAL2 0.090000 1.0080 0 46949 II 1 PET C2 CD 0.750000 12.0110 0 46950 II 1 PET O21 OB -0.550000 15.9990 0 46951 II 1 PET O22 OH1 -0.610000 15.9990 0 46952 II 1 PET CZ CAP -0.030000 12.0110 0 46953 II 1 PET H22 H 0.440000 1.0080 0 46954 II 1 PET CD1 CAP -0.115000 12.0110 0 46955 II 1 PET HD1 HP 0.115000 1.0080 0 46956 II 1 PET CE1 CAP -0.115000 12.0110 0 46957 II 1 PET HE1 HP 0.115000 1.0080 0 46958 II 1 PET CD2 CAP -0.115000 12.0110 0 46959 II 1 PET HD2 HP 0.115000 1.0080 0 46960 II 1 PET CE2 CAP -0.115000 12.0110 0 46961 II 1 PET HE2 HP 0.115000 1.0080 0 46962 II 1 PET CG CAP 0.100000 12.0110 0 46963 II 1 PET C1 CL 0.630000 12.0110 0 46964 II 1 PET O11 OBL -0.520000 15.9990 0 46965 II 1 PET O12 OSL -0.340000 15.9990 0 46966 II 1 PET C3 CTL2 -0.050000 12.0110 0 46967 II 1 PET H31 HAL2 0.090000 1.0080 0 46968 II 1 PET H32 HAL2 0.090000 1.0080 0 46969 II 2 PET CD1 CAP -0.115000 12.0110 0 46970 II 2 PET HD1 HP 0.115000 1.0080 0 46971 II 2 PET CE1 CAP -0.115000 12.0110 0 46972 II 2 PET HE1 HP 0.115000 1.0080 0 46973 II 2 PET CD2 CAP -0.115000 12.0110 0 46974 II 2 PET HD2 HP 0.115000 1.0080 0 46975 II 2 PET CE2 CAP -0.115000 12.0110 0 46976 II 2 PET HE2 HP 0.115000 1.0080 0 46977 II 2 PET CG CAP 0.100000 12.0110 0 46978 II 2 PET C1 CL 0.630000 12.0110 0 46979 II 2 PET O11 OBL -0.520000 15.9990 0 46980 II 2 PET O12 OSL -0.340000 15.9990 0 46981 II 2 PET C3 CTL2 -0.050000 12.0110 0 46982 II 2 PET H31 HAL2 0.090000 1.0080 0 46983 II 2 PET H32 HAL2 0.090000 1.0080 0 46984 II 2 PET CZ CAP 0.100000 12.0110 0 46985 II 2 PET C2 CL 0.630000 12.0110 0 46986 II 2 PET O21 OBL -0.520000 15.9990 0 46987 II 2 PET O22 OSL -0.340000 15.9990 0 46988 II 2 PET C4 CTL2 -0.050000 12.0110 0 46989 II 2 PET H41 HAL2 0.090000 1.0080 0 46990 II 2 PET H42 HAL2 0.090000 1.0080 0 46991 II 3 PET CD1 CAP -0.115000 12.0110 0 46992 II 3 PET HD1 HP 0.115000 1.0080 0 46993 II 3 PET CE1 CAP -0.115000 12.0110 0 46994 II 3 PET HE1 HP 0.115000 1.0080 0 46995 II 3 PET CD2 CAP -0.115000 12.0110 0 46996 II 3 PET HD2 HP 0.115000 1.0080 0 46997 II 3 PET CE2 CAP -0.115000 12.0110 0 46998 II 3 PET HE2 HP 0.115000 1.0080 0 46999 II 3 PET CG CAP 0.100000 12.0110 0 47000 II 3 PET C1 CL 0.630000 12.0110 0 47001 II 3 PET O11 OBL -0.520000 15.9990 0 47002 II 3 PET O12 OSL -0.340000 15.9990 0 47003 II 3 PET C3 CTL2 -0.050000 12.0110 0 47004 II 3 PET H31 HAL2 0.090000 1.0080 0 47005 II 3 PET H32 HAL2 0.090000 1.0080 0 47006 II 3 PET CZ CAP 0.100000 12.0110 0 47007 II 3 PET C2 CL 0.630000 12.0110 0 47008 II 3 PET O21 OBL -0.520000 15.9990 0 47009 II 3 PET O22 OSL -0.340000 15.9990 0 47010 II 3 PET C4 CTL2 -0.050000 12.0110 0 47011 II 3 PET H41 HAL2 0.090000 1.0080 0 47012 II 3 PET H42 HAL2 0.090000 1.0080 0 47013 II 4 PET CD1 CAP -0.115000 12.0110 0 47014 II 4 PET HD1 HP 0.115000 1.0080 0 47015 II 4 PET CE1 CAP -0.115000 12.0110 0 47016 II 4 PET HE1 HP 0.115000 1.0080 0 47017 II 4 PET CD2 CAP -0.115000 12.0110 0 47018 II 4 PET HD2 HP 0.115000 1.0080 0 47019 II 4 PET CE2 CAP -0.115000 12.0110 0 47020 II 4 PET HE2 HP 0.115000 1.0080 0 47021 II 4 PET CG CAP 0.100000 12.0110 0 47022 II 4 PET C1 CL 0.630000 12.0110 0 47023 II 4 PET O11 OBL -0.520000 15.9990 0 47024 II 4 PET O12 OSL -0.340000 15.9990 0 47025 II 4 PET C3 CTL2 -0.050000 12.0110 0 47026 II 4 PET H31 HAL2 0.090000 1.0080 0 47027 II 4 PET H32 HAL2 0.090000 1.0080 0 47028 II 4 PET CZ CAP 0.100000 12.0110 0 47029 II 4 PET C2 CL 0.630000 12.0110 0 47030 II 4 PET O21 OBL -0.520000 15.9990 0 47031 II 4 PET O22 OSL -0.340000 15.9990 0 47032 II 4 PET C4 CTL2 -0.050000 12.0110 0 47033 II 4 PET H41 HAL2 0.090000 1.0080 0 47034 II 4 PET H42 HAL2 0.090000 1.0080 0 47035 II 5 PET CD1 CAP -0.115000 12.0110 0 47036 II 5 PET HD1 HP 0.115000 1.0080 0 47037 II 5 PET CE1 CAP -0.115000 12.0110 0 47038 II 5 PET HE1 HP 0.115000 1.0080 0 47039 II 5 PET CD2 CAP -0.115000 12.0110 0 47040 II 5 PET HD2 HP 0.115000 1.0080 0 47041 II 5 PET CE2 CAP -0.115000 12.0110 0 47042 II 5 PET HE2 HP 0.115000 1.0080 0 47043 II 5 PET CG CAP 0.100000 12.0110 0 47044 II 5 PET C1 CL 0.630000 12.0110 0 47045 II 5 PET O11 OBL -0.520000 15.9990 0 47046 II 5 PET O12 OSL -0.340000 15.9990 0 47047 II 5 PET C3 CTL2 -0.050000 12.0110 0 47048 II 5 PET H31 HAL2 0.090000 1.0080 0 47049 II 5 PET H32 HAL2 0.090000 1.0080 0 47050 II 5 PET CZ CAP 0.100000 12.0110 0 47051 II 5 PET C2 CL 0.630000 12.0110 0 47052 II 5 PET O21 OBL -0.520000 15.9990 0 47053 II 5 PET O22 OSL -0.340000 15.9990 0 47054 II 5 PET C4 CTL2 -0.050000 12.0110 0 47055 II 5 PET H41 HAL2 0.090000 1.0080 0 47056 II 5 PET H42 HAL2 0.090000 1.0080 0 47057 II 6 PET CD1 CAP -0.115000 12.0110 0 47058 II 6 PET HD1 HP 0.115000 1.0080 0 47059 II 6 PET CE1 CAP -0.115000 12.0110 0 47060 II 6 PET HE1 HP 0.115000 1.0080 0 47061 II 6 PET CD2 CAP -0.115000 12.0110 0 47062 II 6 PET HD2 HP 0.115000 1.0080 0 47063 II 6 PET CE2 CAP -0.115000 12.0110 0 47064 II 6 PET HE2 HP 0.115000 1.0080 0 47065 II 6 PET CG CAP 0.100000 12.0110 0 47066 II 6 PET C1 CL 0.630000 12.0110 0 47067 II 6 PET O11 OBL -0.520000 15.9990 0 47068 II 6 PET O12 OSL -0.340000 15.9990 0 47069 II 6 PET C3 CTL2 -0.050000 12.0110 0 47070 II 6 PET H31 HAL2 0.090000 1.0080 0 47071 II 6 PET H32 HAL2 0.090000 1.0080 0 47072 II 6 PET CZ CAP 0.100000 12.0110 0 47073 II 6 PET C2 CL 0.630000 12.0110 0 47074 II 6 PET O21 OBL -0.520000 15.9990 0 47075 II 6 PET O22 OSL -0.340000 15.9990 0 47076 II 6 PET C4 CTL2 -0.050000 12.0110 0 47077 II 6 PET H41 HAL2 0.090000 1.0080 0 47078 II 6 PET H42 HAL2 0.090000 1.0080 0 47079 II 7 PET CD1 CAP -0.115000 12.0110 0 47080 II 7 PET HD1 HP 0.115000 1.0080 0 47081 II 7 PET CE1 CAP -0.115000 12.0110 0 47082 II 7 PET HE1 HP 0.115000 1.0080 0 47083 II 7 PET CD2 CAP -0.115000 12.0110 0 47084 II 7 PET HD2 HP 0.115000 1.0080 0 47085 II 7 PET CE2 CAP -0.115000 12.0110 0 47086 II 7 PET HE2 HP 0.115000 1.0080 0 47087 II 7 PET CG CAP 0.100000 12.0110 0 47088 II 7 PET C1 CL 0.630000 12.0110 0 47089 II 7 PET O11 OBL -0.520000 15.9990 0 47090 II 7 PET O12 OSL -0.340000 15.9990 0 47091 II 7 PET C3 CTL2 -0.050000 12.0110 0 47092 II 7 PET H31 HAL2 0.090000 1.0080 0 47093 II 7 PET H32 HAL2 0.090000 1.0080 0 47094 II 7 PET CZ CAP 0.100000 12.0110 0 47095 II 7 PET C2 CL 0.630000 12.0110 0 47096 II 7 PET O21 OBL -0.520000 15.9990 0 47097 II 7 PET O22 OSL -0.340000 15.9990 0 47098 II 7 PET C4 CTL2 -0.050000 12.0110 0 47099 II 7 PET H41 HAL2 0.090000 1.0080 0 47100 II 7 PET H42 HAL2 0.090000 1.0080 0 47101 II 8 PET CD1 CAP -0.115000 12.0110 0 47102 II 8 PET HD1 HP 0.115000 1.0080 0 47103 II 8 PET CE1 CAP -0.115000 12.0110 0 47104 II 8 PET HE1 HP 0.115000 1.0080 0 47105 II 8 PET CD2 CAP -0.115000 12.0110 0 47106 II 8 PET HD2 HP 0.115000 1.0080 0 47107 II 8 PET CE2 CAP -0.115000 12.0110 0 47108 II 8 PET HE2 HP 0.115000 1.0080 0 47109 II 8 PET CG CAP 0.100000 12.0110 0 47110 II 8 PET C1 CL 0.630000 12.0110 0 47111 II 8 PET O11 OBL -0.520000 15.9990 0 47112 II 8 PET O12 OSL -0.340000 15.9990 0 47113 II 8 PET C3 CTL2 -0.050000 12.0110 0 47114 II 8 PET H31 HAL2 0.090000 1.0080 0 47115 II 8 PET H32 HAL2 0.090000 1.0080 0 47116 II 8 PET CZ CAP 0.100000 12.0110 0 47117 II 8 PET C2 CL 0.630000 12.0110 0 47118 II 8 PET O21 OBL -0.520000 15.9990 0 47119 II 8 PET O22 OSL -0.340000 15.9990 0 47120 II 8 PET C4 CTL2 -0.050000 12.0110 0 47121 II 8 PET H41 HAL2 0.090000 1.0080 0 47122 II 8 PET H42 HAL2 0.090000 1.0080 0 47123 II 9 PET C1 CD 0.750000 12.0110 0 47124 II 9 PET O11 OB -0.550000 15.9990 0 47125 II 9 PET O12 OH1 -0.610000 15.9990 0 47126 II 9 PET CG CAP -0.030000 12.0110 0 47127 II 9 PET H12 H 0.440000 1.0080 0 47128 II 9 PET CD1 CAP -0.115000 12.0110 0 47129 II 9 PET HD1 HP 0.115000 1.0080 0 47130 II 9 PET CE1 CAP -0.115000 12.0110 0 47131 II 9 PET HE1 HP 0.115000 1.0080 0 47132 II 9 PET CD2 CAP -0.115000 12.0110 0 47133 II 9 PET HD2 HP 0.115000 1.0080 0 47134 II 9 PET CE2 CAP -0.115000 12.0110 0 47135 II 9 PET HE2 HP 0.115000 1.0080 0 47136 II 9 PET CZ CAP 0.100000 12.0110 0 47137 II 9 PET C2 CL 0.630000 12.0110 0 47138 II 9 PET O21 OBL -0.520000 15.9990 0 47139 II 9 PET O22 OSL -0.340000 15.9990 0 47140 II 9 PET C4 CTL2 -0.050000 12.0110 0 47141 II 9 PET H41 HAL2 0.090000 1.0080 0 47142 II 9 PET H42 HAL2 0.090000 1.0080 0 47143 IJ 1 PET C2 CD 0.750000 12.0110 0 47144 IJ 1 PET O21 OB -0.550000 15.9990 0 47145 IJ 1 PET O22 OH1 -0.610000 15.9990 0 47146 IJ 1 PET CZ CAP -0.030000 12.0110 0 47147 IJ 1 PET H22 H 0.440000 1.0080 0 47148 IJ 1 PET CD1 CAP -0.115000 12.0110 0 47149 IJ 1 PET HD1 HP 0.115000 1.0080 0 47150 IJ 1 PET CE1 CAP -0.115000 12.0110 0 47151 IJ 1 PET HE1 HP 0.115000 1.0080 0 47152 IJ 1 PET CD2 CAP -0.115000 12.0110 0 47153 IJ 1 PET HD2 HP 0.115000 1.0080 0 47154 IJ 1 PET CE2 CAP -0.115000 12.0110 0 47155 IJ 1 PET HE2 HP 0.115000 1.0080 0 47156 IJ 1 PET CG CAP 0.100000 12.0110 0 47157 IJ 1 PET C1 CL 0.630000 12.0110 0 47158 IJ 1 PET O11 OBL -0.520000 15.9990 0 47159 IJ 1 PET O12 OSL -0.340000 15.9990 0 47160 IJ 1 PET C3 CTL2 -0.050000 12.0110 0 47161 IJ 1 PET H31 HAL2 0.090000 1.0080 0 47162 IJ 1 PET H32 HAL2 0.090000 1.0080 0 47163 IJ 2 PET CD1 CAP -0.115000 12.0110 0 47164 IJ 2 PET HD1 HP 0.115000 1.0080 0 47165 IJ 2 PET CE1 CAP -0.115000 12.0110 0 47166 IJ 2 PET HE1 HP 0.115000 1.0080 0 47167 IJ 2 PET CD2 CAP -0.115000 12.0110 0 47168 IJ 2 PET HD2 HP 0.115000 1.0080 0 47169 IJ 2 PET CE2 CAP -0.115000 12.0110 0 47170 IJ 2 PET HE2 HP 0.115000 1.0080 0 47171 IJ 2 PET CG CAP 0.100000 12.0110 0 47172 IJ 2 PET C1 CL 0.630000 12.0110 0 47173 IJ 2 PET O11 OBL -0.520000 15.9990 0 47174 IJ 2 PET O12 OSL -0.340000 15.9990 0 47175 IJ 2 PET C3 CTL2 -0.050000 12.0110 0 47176 IJ 2 PET H31 HAL2 0.090000 1.0080 0 47177 IJ 2 PET H32 HAL2 0.090000 1.0080 0 47178 IJ 2 PET CZ CAP 0.100000 12.0110 0 47179 IJ 2 PET C2 CL 0.630000 12.0110 0 47180 IJ 2 PET O21 OBL -0.520000 15.9990 0 47181 IJ 2 PET O22 OSL -0.340000 15.9990 0 47182 IJ 2 PET C4 CTL2 -0.050000 12.0110 0 47183 IJ 2 PET H41 HAL2 0.090000 1.0080 0 47184 IJ 2 PET H42 HAL2 0.090000 1.0080 0 47185 IJ 3 PET CD1 CAP -0.115000 12.0110 0 47186 IJ 3 PET HD1 HP 0.115000 1.0080 0 47187 IJ 3 PET CE1 CAP -0.115000 12.0110 0 47188 IJ 3 PET HE1 HP 0.115000 1.0080 0 47189 IJ 3 PET CD2 CAP -0.115000 12.0110 0 47190 IJ 3 PET HD2 HP 0.115000 1.0080 0 47191 IJ 3 PET CE2 CAP -0.115000 12.0110 0 47192 IJ 3 PET HE2 HP 0.115000 1.0080 0 47193 IJ 3 PET CG CAP 0.100000 12.0110 0 47194 IJ 3 PET C1 CL 0.630000 12.0110 0 47195 IJ 3 PET O11 OBL -0.520000 15.9990 0 47196 IJ 3 PET O12 OSL -0.340000 15.9990 0 47197 IJ 3 PET C3 CTL2 -0.050000 12.0110 0 47198 IJ 3 PET H31 HAL2 0.090000 1.0080 0 47199 IJ 3 PET H32 HAL2 0.090000 1.0080 0 47200 IJ 3 PET CZ CAP 0.100000 12.0110 0 47201 IJ 3 PET C2 CL 0.630000 12.0110 0 47202 IJ 3 PET O21 OBL -0.520000 15.9990 0 47203 IJ 3 PET O22 OSL -0.340000 15.9990 0 47204 IJ 3 PET C4 CTL2 -0.050000 12.0110 0 47205 IJ 3 PET H41 HAL2 0.090000 1.0080 0 47206 IJ 3 PET H42 HAL2 0.090000 1.0080 0 47207 IJ 4 PET CD1 CAP -0.115000 12.0110 0 47208 IJ 4 PET HD1 HP 0.115000 1.0080 0 47209 IJ 4 PET CE1 CAP -0.115000 12.0110 0 47210 IJ 4 PET HE1 HP 0.115000 1.0080 0 47211 IJ 4 PET CD2 CAP -0.115000 12.0110 0 47212 IJ 4 PET HD2 HP 0.115000 1.0080 0 47213 IJ 4 PET CE2 CAP -0.115000 12.0110 0 47214 IJ 4 PET HE2 HP 0.115000 1.0080 0 47215 IJ 4 PET CG CAP 0.100000 12.0110 0 47216 IJ 4 PET C1 CL 0.630000 12.0110 0 47217 IJ 4 PET O11 OBL -0.520000 15.9990 0 47218 IJ 4 PET O12 OSL -0.340000 15.9990 0 47219 IJ 4 PET C3 CTL2 -0.050000 12.0110 0 47220 IJ 4 PET H31 HAL2 0.090000 1.0080 0 47221 IJ 4 PET H32 HAL2 0.090000 1.0080 0 47222 IJ 4 PET CZ CAP 0.100000 12.0110 0 47223 IJ 4 PET C2 CL 0.630000 12.0110 0 47224 IJ 4 PET O21 OBL -0.520000 15.9990 0 47225 IJ 4 PET O22 OSL -0.340000 15.9990 0 47226 IJ 4 PET C4 CTL2 -0.050000 12.0110 0 47227 IJ 4 PET H41 HAL2 0.090000 1.0080 0 47228 IJ 4 PET H42 HAL2 0.090000 1.0080 0 47229 IJ 5 PET CD1 CAP -0.115000 12.0110 0 47230 IJ 5 PET HD1 HP 0.115000 1.0080 0 47231 IJ 5 PET CE1 CAP -0.115000 12.0110 0 47232 IJ 5 PET HE1 HP 0.115000 1.0080 0 47233 IJ 5 PET CD2 CAP -0.115000 12.0110 0 47234 IJ 5 PET HD2 HP 0.115000 1.0080 0 47235 IJ 5 PET CE2 CAP -0.115000 12.0110 0 47236 IJ 5 PET HE2 HP 0.115000 1.0080 0 47237 IJ 5 PET CG CAP 0.100000 12.0110 0 47238 IJ 5 PET C1 CL 0.630000 12.0110 0 47239 IJ 5 PET O11 OBL -0.520000 15.9990 0 47240 IJ 5 PET O12 OSL -0.340000 15.9990 0 47241 IJ 5 PET C3 CTL2 -0.050000 12.0110 0 47242 IJ 5 PET H31 HAL2 0.090000 1.0080 0 47243 IJ 5 PET H32 HAL2 0.090000 1.0080 0 47244 IJ 5 PET CZ CAP 0.100000 12.0110 0 47245 IJ 5 PET C2 CL 0.630000 12.0110 0 47246 IJ 5 PET O21 OBL -0.520000 15.9990 0 47247 IJ 5 PET O22 OSL -0.340000 15.9990 0 47248 IJ 5 PET C4 CTL2 -0.050000 12.0110 0 47249 IJ 5 PET H41 HAL2 0.090000 1.0080 0 47250 IJ 5 PET H42 HAL2 0.090000 1.0080 0 47251 IJ 6 PET CD1 CAP -0.115000 12.0110 0 47252 IJ 6 PET HD1 HP 0.115000 1.0080 0 47253 IJ 6 PET CE1 CAP -0.115000 12.0110 0 47254 IJ 6 PET HE1 HP 0.115000 1.0080 0 47255 IJ 6 PET CD2 CAP -0.115000 12.0110 0 47256 IJ 6 PET HD2 HP 0.115000 1.0080 0 47257 IJ 6 PET CE2 CAP -0.115000 12.0110 0 47258 IJ 6 PET HE2 HP 0.115000 1.0080 0 47259 IJ 6 PET CG CAP 0.100000 12.0110 0 47260 IJ 6 PET C1 CL 0.630000 12.0110 0 47261 IJ 6 PET O11 OBL -0.520000 15.9990 0 47262 IJ 6 PET O12 OSL -0.340000 15.9990 0 47263 IJ 6 PET C3 CTL2 -0.050000 12.0110 0 47264 IJ 6 PET H31 HAL2 0.090000 1.0080 0 47265 IJ 6 PET H32 HAL2 0.090000 1.0080 0 47266 IJ 6 PET CZ CAP 0.100000 12.0110 0 47267 IJ 6 PET C2 CL 0.630000 12.0110 0 47268 IJ 6 PET O21 OBL -0.520000 15.9990 0 47269 IJ 6 PET O22 OSL -0.340000 15.9990 0 47270 IJ 6 PET C4 CTL2 -0.050000 12.0110 0 47271 IJ 6 PET H41 HAL2 0.090000 1.0080 0 47272 IJ 6 PET H42 HAL2 0.090000 1.0080 0 47273 IJ 7 PET CD1 CAP -0.115000 12.0110 0 47274 IJ 7 PET HD1 HP 0.115000 1.0080 0 47275 IJ 7 PET CE1 CAP -0.115000 12.0110 0 47276 IJ 7 PET HE1 HP 0.115000 1.0080 0 47277 IJ 7 PET CD2 CAP -0.115000 12.0110 0 47278 IJ 7 PET HD2 HP 0.115000 1.0080 0 47279 IJ 7 PET CE2 CAP -0.115000 12.0110 0 47280 IJ 7 PET HE2 HP 0.115000 1.0080 0 47281 IJ 7 PET CG CAP 0.100000 12.0110 0 47282 IJ 7 PET C1 CL 0.630000 12.0110 0 47283 IJ 7 PET O11 OBL -0.520000 15.9990 0 47284 IJ 7 PET O12 OSL -0.340000 15.9990 0 47285 IJ 7 PET C3 CTL2 -0.050000 12.0110 0 47286 IJ 7 PET H31 HAL2 0.090000 1.0080 0 47287 IJ 7 PET H32 HAL2 0.090000 1.0080 0 47288 IJ 7 PET CZ CAP 0.100000 12.0110 0 47289 IJ 7 PET C2 CL 0.630000 12.0110 0 47290 IJ 7 PET O21 OBL -0.520000 15.9990 0 47291 IJ 7 PET O22 OSL -0.340000 15.9990 0 47292 IJ 7 PET C4 CTL2 -0.050000 12.0110 0 47293 IJ 7 PET H41 HAL2 0.090000 1.0080 0 47294 IJ 7 PET H42 HAL2 0.090000 1.0080 0 47295 IJ 8 PET CD1 CAP -0.115000 12.0110 0 47296 IJ 8 PET HD1 HP 0.115000 1.0080 0 47297 IJ 8 PET CE1 CAP -0.115000 12.0110 0 47298 IJ 8 PET HE1 HP 0.115000 1.0080 0 47299 IJ 8 PET CD2 CAP -0.115000 12.0110 0 47300 IJ 8 PET HD2 HP 0.115000 1.0080 0 47301 IJ 8 PET CE2 CAP -0.115000 12.0110 0 47302 IJ 8 PET HE2 HP 0.115000 1.0080 0 47303 IJ 8 PET CG CAP 0.100000 12.0110 0 47304 IJ 8 PET C1 CL 0.630000 12.0110 0 47305 IJ 8 PET O11 OBL -0.520000 15.9990 0 47306 IJ 8 PET O12 OSL -0.340000 15.9990 0 47307 IJ 8 PET C3 CTL2 -0.050000 12.0110 0 47308 IJ 8 PET H31 HAL2 0.090000 1.0080 0 47309 IJ 8 PET H32 HAL2 0.090000 1.0080 0 47310 IJ 8 PET CZ CAP 0.100000 12.0110 0 47311 IJ 8 PET C2 CL 0.630000 12.0110 0 47312 IJ 8 PET O21 OBL -0.520000 15.9990 0 47313 IJ 8 PET O22 OSL -0.340000 15.9990 0 47314 IJ 8 PET C4 CTL2 -0.050000 12.0110 0 47315 IJ 8 PET H41 HAL2 0.090000 1.0080 0 47316 IJ 8 PET H42 HAL2 0.090000 1.0080 0 47317 IJ 9 PET C1 CD 0.750000 12.0110 0 47318 IJ 9 PET O11 OB -0.550000 15.9990 0 47319 IJ 9 PET O12 OH1 -0.610000 15.9990 0 47320 IJ 9 PET CG CAP -0.030000 12.0110 0 47321 IJ 9 PET H12 H 0.440000 1.0080 0 47322 IJ 9 PET CD1 CAP -0.115000 12.0110 0 47323 IJ 9 PET HD1 HP 0.115000 1.0080 0 47324 IJ 9 PET CE1 CAP -0.115000 12.0110 0 47325 IJ 9 PET HE1 HP 0.115000 1.0080 0 47326 IJ 9 PET CD2 CAP -0.115000 12.0110 0 47327 IJ 9 PET HD2 HP 0.115000 1.0080 0 47328 IJ 9 PET CE2 CAP -0.115000 12.0110 0 47329 IJ 9 PET HE2 HP 0.115000 1.0080 0 47330 IJ 9 PET CZ CAP 0.100000 12.0110 0 47331 IJ 9 PET C2 CL 0.630000 12.0110 0 47332 IJ 9 PET O21 OBL -0.520000 15.9990 0 47333 IJ 9 PET O22 OSL -0.340000 15.9990 0 47334 IJ 9 PET C4 CTL2 -0.050000 12.0110 0 47335 IJ 9 PET H41 HAL2 0.090000 1.0080 0 47336 IJ 9 PET H42 HAL2 0.090000 1.0080 0 47337 IK 1 PET C2 CD 0.750000 12.0110 0 47338 IK 1 PET O21 OB -0.550000 15.9990 0 47339 IK 1 PET O22 OH1 -0.610000 15.9990 0 47340 IK 1 PET CZ CAP -0.030000 12.0110 0 47341 IK 1 PET H22 H 0.440000 1.0080 0 47342 IK 1 PET CD1 CAP -0.115000 12.0110 0 47343 IK 1 PET HD1 HP 0.115000 1.0080 0 47344 IK 1 PET CE1 CAP -0.115000 12.0110 0 47345 IK 1 PET HE1 HP 0.115000 1.0080 0 47346 IK 1 PET CD2 CAP -0.115000 12.0110 0 47347 IK 1 PET HD2 HP 0.115000 1.0080 0 47348 IK 1 PET CE2 CAP -0.115000 12.0110 0 47349 IK 1 PET HE2 HP 0.115000 1.0080 0 47350 IK 1 PET CG CAP 0.100000 12.0110 0 47351 IK 1 PET C1 CL 0.630000 12.0110 0 47352 IK 1 PET O11 OBL -0.520000 15.9990 0 47353 IK 1 PET O12 OSL -0.340000 15.9990 0 47354 IK 1 PET C3 CTL2 -0.050000 12.0110 0 47355 IK 1 PET H31 HAL2 0.090000 1.0080 0 47356 IK 1 PET H32 HAL2 0.090000 1.0080 0 47357 IK 2 PET CD1 CAP -0.115000 12.0110 0 47358 IK 2 PET HD1 HP 0.115000 1.0080 0 47359 IK 2 PET CE1 CAP -0.115000 12.0110 0 47360 IK 2 PET HE1 HP 0.115000 1.0080 0 47361 IK 2 PET CD2 CAP -0.115000 12.0110 0 47362 IK 2 PET HD2 HP 0.115000 1.0080 0 47363 IK 2 PET CE2 CAP -0.115000 12.0110 0 47364 IK 2 PET HE2 HP 0.115000 1.0080 0 47365 IK 2 PET CG CAP 0.100000 12.0110 0 47366 IK 2 PET C1 CL 0.630000 12.0110 0 47367 IK 2 PET O11 OBL -0.520000 15.9990 0 47368 IK 2 PET O12 OSL -0.340000 15.9990 0 47369 IK 2 PET C3 CTL2 -0.050000 12.0110 0 47370 IK 2 PET H31 HAL2 0.090000 1.0080 0 47371 IK 2 PET H32 HAL2 0.090000 1.0080 0 47372 IK 2 PET CZ CAP 0.100000 12.0110 0 47373 IK 2 PET C2 CL 0.630000 12.0110 0 47374 IK 2 PET O21 OBL -0.520000 15.9990 0 47375 IK 2 PET O22 OSL -0.340000 15.9990 0 47376 IK 2 PET C4 CTL2 -0.050000 12.0110 0 47377 IK 2 PET H41 HAL2 0.090000 1.0080 0 47378 IK 2 PET H42 HAL2 0.090000 1.0080 0 47379 IK 3 PET CD1 CAP -0.115000 12.0110 0 47380 IK 3 PET HD1 HP 0.115000 1.0080 0 47381 IK 3 PET CE1 CAP -0.115000 12.0110 0 47382 IK 3 PET HE1 HP 0.115000 1.0080 0 47383 IK 3 PET CD2 CAP -0.115000 12.0110 0 47384 IK 3 PET HD2 HP 0.115000 1.0080 0 47385 IK 3 PET CE2 CAP -0.115000 12.0110 0 47386 IK 3 PET HE2 HP 0.115000 1.0080 0 47387 IK 3 PET CG CAP 0.100000 12.0110 0 47388 IK 3 PET C1 CL 0.630000 12.0110 0 47389 IK 3 PET O11 OBL -0.520000 15.9990 0 47390 IK 3 PET O12 OSL -0.340000 15.9990 0 47391 IK 3 PET C3 CTL2 -0.050000 12.0110 0 47392 IK 3 PET H31 HAL2 0.090000 1.0080 0 47393 IK 3 PET H32 HAL2 0.090000 1.0080 0 47394 IK 3 PET CZ CAP 0.100000 12.0110 0 47395 IK 3 PET C2 CL 0.630000 12.0110 0 47396 IK 3 PET O21 OBL -0.520000 15.9990 0 47397 IK 3 PET O22 OSL -0.340000 15.9990 0 47398 IK 3 PET C4 CTL2 -0.050000 12.0110 0 47399 IK 3 PET H41 HAL2 0.090000 1.0080 0 47400 IK 3 PET H42 HAL2 0.090000 1.0080 0 47401 IK 4 PET CD1 CAP -0.115000 12.0110 0 47402 IK 4 PET HD1 HP 0.115000 1.0080 0 47403 IK 4 PET CE1 CAP -0.115000 12.0110 0 47404 IK 4 PET HE1 HP 0.115000 1.0080 0 47405 IK 4 PET CD2 CAP -0.115000 12.0110 0 47406 IK 4 PET HD2 HP 0.115000 1.0080 0 47407 IK 4 PET CE2 CAP -0.115000 12.0110 0 47408 IK 4 PET HE2 HP 0.115000 1.0080 0 47409 IK 4 PET CG CAP 0.100000 12.0110 0 47410 IK 4 PET C1 CL 0.630000 12.0110 0 47411 IK 4 PET O11 OBL -0.520000 15.9990 0 47412 IK 4 PET O12 OSL -0.340000 15.9990 0 47413 IK 4 PET C3 CTL2 -0.050000 12.0110 0 47414 IK 4 PET H31 HAL2 0.090000 1.0080 0 47415 IK 4 PET H32 HAL2 0.090000 1.0080 0 47416 IK 4 PET CZ CAP 0.100000 12.0110 0 47417 IK 4 PET C2 CL 0.630000 12.0110 0 47418 IK 4 PET O21 OBL -0.520000 15.9990 0 47419 IK 4 PET O22 OSL -0.340000 15.9990 0 47420 IK 4 PET C4 CTL2 -0.050000 12.0110 0 47421 IK 4 PET H41 HAL2 0.090000 1.0080 0 47422 IK 4 PET H42 HAL2 0.090000 1.0080 0 47423 IK 5 PET CD1 CAP -0.115000 12.0110 0 47424 IK 5 PET HD1 HP 0.115000 1.0080 0 47425 IK 5 PET CE1 CAP -0.115000 12.0110 0 47426 IK 5 PET HE1 HP 0.115000 1.0080 0 47427 IK 5 PET CD2 CAP -0.115000 12.0110 0 47428 IK 5 PET HD2 HP 0.115000 1.0080 0 47429 IK 5 PET CE2 CAP -0.115000 12.0110 0 47430 IK 5 PET HE2 HP 0.115000 1.0080 0 47431 IK 5 PET CG CAP 0.100000 12.0110 0 47432 IK 5 PET C1 CL 0.630000 12.0110 0 47433 IK 5 PET O11 OBL -0.520000 15.9990 0 47434 IK 5 PET O12 OSL -0.340000 15.9990 0 47435 IK 5 PET C3 CTL2 -0.050000 12.0110 0 47436 IK 5 PET H31 HAL2 0.090000 1.0080 0 47437 IK 5 PET H32 HAL2 0.090000 1.0080 0 47438 IK 5 PET CZ CAP 0.100000 12.0110 0 47439 IK 5 PET C2 CL 0.630000 12.0110 0 47440 IK 5 PET O21 OBL -0.520000 15.9990 0 47441 IK 5 PET O22 OSL -0.340000 15.9990 0 47442 IK 5 PET C4 CTL2 -0.050000 12.0110 0 47443 IK 5 PET H41 HAL2 0.090000 1.0080 0 47444 IK 5 PET H42 HAL2 0.090000 1.0080 0 47445 IK 6 PET CD1 CAP -0.115000 12.0110 0 47446 IK 6 PET HD1 HP 0.115000 1.0080 0 47447 IK 6 PET CE1 CAP -0.115000 12.0110 0 47448 IK 6 PET HE1 HP 0.115000 1.0080 0 47449 IK 6 PET CD2 CAP -0.115000 12.0110 0 47450 IK 6 PET HD2 HP 0.115000 1.0080 0 47451 IK 6 PET CE2 CAP -0.115000 12.0110 0 47452 IK 6 PET HE2 HP 0.115000 1.0080 0 47453 IK 6 PET CG CAP 0.100000 12.0110 0 47454 IK 6 PET C1 CL 0.630000 12.0110 0 47455 IK 6 PET O11 OBL -0.520000 15.9990 0 47456 IK 6 PET O12 OSL -0.340000 15.9990 0 47457 IK 6 PET C3 CTL2 -0.050000 12.0110 0 47458 IK 6 PET H31 HAL2 0.090000 1.0080 0 47459 IK 6 PET H32 HAL2 0.090000 1.0080 0 47460 IK 6 PET CZ CAP 0.100000 12.0110 0 47461 IK 6 PET C2 CL 0.630000 12.0110 0 47462 IK 6 PET O21 OBL -0.520000 15.9990 0 47463 IK 6 PET O22 OSL -0.340000 15.9990 0 47464 IK 6 PET C4 CTL2 -0.050000 12.0110 0 47465 IK 6 PET H41 HAL2 0.090000 1.0080 0 47466 IK 6 PET H42 HAL2 0.090000 1.0080 0 47467 IK 7 PET CD1 CAP -0.115000 12.0110 0 47468 IK 7 PET HD1 HP 0.115000 1.0080 0 47469 IK 7 PET CE1 CAP -0.115000 12.0110 0 47470 IK 7 PET HE1 HP 0.115000 1.0080 0 47471 IK 7 PET CD2 CAP -0.115000 12.0110 0 47472 IK 7 PET HD2 HP 0.115000 1.0080 0 47473 IK 7 PET CE2 CAP -0.115000 12.0110 0 47474 IK 7 PET HE2 HP 0.115000 1.0080 0 47475 IK 7 PET CG CAP 0.100000 12.0110 0 47476 IK 7 PET C1 CL 0.630000 12.0110 0 47477 IK 7 PET O11 OBL -0.520000 15.9990 0 47478 IK 7 PET O12 OSL -0.340000 15.9990 0 47479 IK 7 PET C3 CTL2 -0.050000 12.0110 0 47480 IK 7 PET H31 HAL2 0.090000 1.0080 0 47481 IK 7 PET H32 HAL2 0.090000 1.0080 0 47482 IK 7 PET CZ CAP 0.100000 12.0110 0 47483 IK 7 PET C2 CL 0.630000 12.0110 0 47484 IK 7 PET O21 OBL -0.520000 15.9990 0 47485 IK 7 PET O22 OSL -0.340000 15.9990 0 47486 IK 7 PET C4 CTL2 -0.050000 12.0110 0 47487 IK 7 PET H41 HAL2 0.090000 1.0080 0 47488 IK 7 PET H42 HAL2 0.090000 1.0080 0 47489 IK 8 PET CD1 CAP -0.115000 12.0110 0 47490 IK 8 PET HD1 HP 0.115000 1.0080 0 47491 IK 8 PET CE1 CAP -0.115000 12.0110 0 47492 IK 8 PET HE1 HP 0.115000 1.0080 0 47493 IK 8 PET CD2 CAP -0.115000 12.0110 0 47494 IK 8 PET HD2 HP 0.115000 1.0080 0 47495 IK 8 PET CE2 CAP -0.115000 12.0110 0 47496 IK 8 PET HE2 HP 0.115000 1.0080 0 47497 IK 8 PET CG CAP 0.100000 12.0110 0 47498 IK 8 PET C1 CL 0.630000 12.0110 0 47499 IK 8 PET O11 OBL -0.520000 15.9990 0 47500 IK 8 PET O12 OSL -0.340000 15.9990 0 47501 IK 8 PET C3 CTL2 -0.050000 12.0110 0 47502 IK 8 PET H31 HAL2 0.090000 1.0080 0 47503 IK 8 PET H32 HAL2 0.090000 1.0080 0 47504 IK 8 PET CZ CAP 0.100000 12.0110 0 47505 IK 8 PET C2 CL 0.630000 12.0110 0 47506 IK 8 PET O21 OBL -0.520000 15.9990 0 47507 IK 8 PET O22 OSL -0.340000 15.9990 0 47508 IK 8 PET C4 CTL2 -0.050000 12.0110 0 47509 IK 8 PET H41 HAL2 0.090000 1.0080 0 47510 IK 8 PET H42 HAL2 0.090000 1.0080 0 47511 IK 9 PET C1 CD 0.750000 12.0110 0 47512 IK 9 PET O11 OB -0.550000 15.9990 0 47513 IK 9 PET O12 OH1 -0.610000 15.9990 0 47514 IK 9 PET CG CAP -0.030000 12.0110 0 47515 IK 9 PET H12 H 0.440000 1.0080 0 47516 IK 9 PET CD1 CAP -0.115000 12.0110 0 47517 IK 9 PET HD1 HP 0.115000 1.0080 0 47518 IK 9 PET CE1 CAP -0.115000 12.0110 0 47519 IK 9 PET HE1 HP 0.115000 1.0080 0 47520 IK 9 PET CD2 CAP -0.115000 12.0110 0 47521 IK 9 PET HD2 HP 0.115000 1.0080 0 47522 IK 9 PET CE2 CAP -0.115000 12.0110 0 47523 IK 9 PET HE2 HP 0.115000 1.0080 0 47524 IK 9 PET CZ CAP 0.100000 12.0110 0 47525 IK 9 PET C2 CL 0.630000 12.0110 0 47526 IK 9 PET O21 OBL -0.520000 15.9990 0 47527 IK 9 PET O22 OSL -0.340000 15.9990 0 47528 IK 9 PET C4 CTL2 -0.050000 12.0110 0 47529 IK 9 PET H41 HAL2 0.090000 1.0080 0 47530 IK 9 PET H42 HAL2 0.090000 1.0080 0 49490 !NBOND: bonds 1 4 1 2 3 5 3 1 6 7 6 8 8 9 8 4 10 11 10 12 12 13 12 4 14 10 14 6 15 14 16 15 17 15 18 19 18 20 18 17 21 22 21 23 23 24 23 36 25 26 25 27 27 28 27 36 29 25 29 21 30 29 31 30 32 30 33 34 33 35 33 32 37 36 37 38 39 37 40 18 40 41 40 42 40 39 43 44 43 45 45 46 45 58 47 48 47 49 49 50 49 58 51 47 51 43 52 51 53 52 54 52 55 56 55 57 55 54 59 58 59 60 61 59 62 33 62 63 62 64 62 61 65 66 65 67 67 68 67 80 69 70 69 71 71 72 71 80 73 69 73 65 74 73 75 74 76 74 77 78 77 79 77 76 81 80 81 82 83 81 84 55 84 85 84 86 84 83 87 88 87 89 89 90 89 102 91 92 91 93 93 94 93 102 95 91 95 87 96 95 97 96 98 96 99 100 99 101 99 98 103 102 103 104 105 103 106 77 106 107 106 108 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