@MOLECULE TGT 45 48 1 SMALL USER_CHARGES @ATOM 1 CL1 -6.7710 -3.9070 -6.2010 C.3 1 TGT 0.0000 2 C1 -11.0160 3.2660 -2.1150 C.3 1 TGT 0.0000 3 N1 -5.8220 2.0710 -3.1030 N.3 1 TGT 0.0000 4 S1 -9.2430 1.8590 0.2500 S.3 1 TGT 0.0000 5 C2 -8.4860 -0.3230 1.9560 C.3 1 TGT 0.0000 6 N2 -9.2600 4.9390 -2.7280 N.3 1 TGT 0.0000 7 C3 -6.3490 -1.0050 -0.1590 C.3 1 TGT 0.0000 8 N3 -7.8910 4.9740 -2.8730 N.3 1 TGT 0.0000 9 C4 -7.6780 -2.2770 -4.1900 C 1 TGT 0.0000 10 N4 -8.4600 2.9820 -2.1770 N.3 1 TGT 0.0000 11 C5 -5.5730 -1.6760 -5.2210 C 1 TGT 0.0000 12 C6 -7.5650 -1.1580 -3.3470 C 1 TGT 0.0000 13 C7 -5.4370 -0.5860 -4.3440 C 1 TGT 0.0000 14 C8 -5.0080 4.4250 -3.1380 C.3 1 TGT 0.0000 15 C9 -3.5250 3.9910 -3.1140 C.3 1 TGT 0.0000 16 C10 -6.4000 0.9250 -2.5610 C.3 1 TGT 0.0000 17 C11 -6.6960 -2.5060 -5.1600 C.3 1 TGT 0.0000 18 C12 -9.5990 3.7550 -2.2410 C.3 1 TGT 0.0000 19 C13 -8.2720 0.4570 0.6830 C.3 1 TGT 0.0000 20 C14 -7.3140 0.1560 -0.2660 C.3 1 TGT 0.0000 21 C15 -6.4590 -0.2890 -3.4230 C.3 1 TGT 0.0000 22 C16 -7.4070 3.8020 -2.4970 C.3 1 TGT 0.0000 23 C17 -7.2860 1.0440 -1.3950 C.3 1 TGT 0.0000 24 C18 -8.2690 1.9960 -1.2030 C.3 1 TGT 0.0000 25 C19 -5.9540 3.3930 -2.4740 C.3 1 TGT 0.0000 26 HN1 -5.5360 2.0370 -4.0710 H 1 TGT 0.0000 27 H4 -8.5220 -2.9560 -4.1040 H 1 TGT 0.0000 28 H5 -4.7770 -1.9320 -5.9060 H 1 TGT 0.0000 29 H6 -8.3570 -0.9470 -2.6430 H 1 TGT 0.0000 30 H7 -4.5230 0.0020 -4.3640 H 1 TGT 0.0000 31 H11 -11.4390 3.4880 -1.1310 H 1 TGT 0.0000 32 H12 -11.0730 2.1820 -2.2700 H 1 TGT 0.0000 33 H13 -11.6600 3.7370 -2.8670 H 1 TGT 0.0000 34 H19 -5.6540 3.3070 -1.4210 H 1 TGT 0.0000 35 H21 -7.6470 -0.1910 2.6480 H 1 TGT 0.0000 36 H22 -8.6070 -1.3940 1.7570 H 1 TGT 0.0000 37 H23 -9.3930 0.0180 2.4730 H 1 TGT 0.0000 38 H31 -6.7740 -1.9180 -0.5990 H 1 TGT 0.0000 39 H32 -5.4000 -0.8030 -0.6710 H 1 TGT 0.0000 40 H33 -6.1040 -1.2250 0.8850 H 1 TGT 0.0000 41 H81 -5.3080 4.6210 -4.1710 H 1 TGT 0.0000 42 H82 -5.1150 5.3850 -2.6200 H 1 TGT 0.0000 43 H91 -2.8910 4.7940 -3.5120 H 1 TGT 0.0000 44 H92 -3.3540 3.0970 -3.7260 H 1 TGT 0.0000 45 H93 -3.1930 3.7770 -2.0900 H 1 TGT 0.0000 @BOND 1 1 17 1 2 2 18 1 3 2 31 1 4 2 32 1 5 2 33 1 6 3 16 1 7 3 25 1 8 3 26 1 9 4 19 1 10 4 24 1 11 5 19 1 12 5 35 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 18 1 17 7 20 1 18 7 38 1 19 7 39 1 20 7 40 1 21 8 22 1 22 9 12 1 23 9 17 1 24 9 27 1 25 10 18 1 26 10 22 1 27 10 24 1 28 11 13 1 29 11 17 1 30 11 28 1 31 12 21 1 32 12 29 1 33 13 21 1 34 13 30 1 35 14 15 1 36 14 25 1 37 14 41 1 38 14 42 1 39 15 43 1 40 15 44 1 41 15 45 1 42 16 21 1 43 16 23 1 44 19 20 1 45 20 23 1 46 22 25 1 47 23 24 1 48 25 34 1 @SUBSTRUCTURE 1 TGT 1 GROUP 0 A **** 0 ROOT