@MOLECULE ***** 80 85 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0720 -4.7300 -0.0610 O.2 1 UNL1 -0.2703 2 C -0.2110 -3.5270 -0.1500 C.2 1 UNL1 0.2441 3 N -1.3780 -3.0340 -0.6740 N.am 1 UNL1 -0.3008 4 C -1.4200 -1.7290 -1.3340 C.3 1 UNL1 0.0034 5 C -2.5370 -3.9310 -0.5470 C.3 1 UNL1 0.0147 6 C -3.7810 -3.4050 -1.2440 C.3 1 UNL1 -0.0359 7 C -4.6950 -2.6760 -0.2550 C.3 1 UNL1 -0.0371 8 C -5.2730 -1.4270 -0.9240 C.3 1 UNL1 0.0215 9 N -5.9220 -0.5740 0.1070 N.3 1 UNL1 -0.1668 10 C -6.8400 -1.1070 1.1190 C.3 1 UNL1 0.0102 11 S -5.5290 1.0570 0.0240 S.O2 1 UNL1 0.1138 12 O -5.8420 1.4880 -1.2930 O.2 1 UNL1 -0.1379 13 O -6.0470 1.6660 1.1980 O.2 1 UNL1 -0.1379 14 N -3.8640 1.0870 0.1570 N.am 1 UNL1 -0.1714 15 C -3.2800 2.3330 0.3140 C.2 1 UNL1 0.2639 16 O -3.9120 3.3750 0.3930 O.2 1 UNL1 -0.2686 17 C -1.7980 2.2570 0.3750 C.ar 1 UNL1 0.0402 18 C 0.8420 -2.6130 0.2860 C.2 1 UNL1 0.0346 19 C 0.4550 -1.5350 1.2560 C.3 1 UNL1 0.0538 20 N 0.9280 -0.2200 0.8270 N.ar 1 UNL1 -0.3350 21 C 0.1140 0.8660 0.6300 C.ar 1 UNL1 0.0508 22 C -1.2670 0.9880 0.6650 C.ar 1 UNL1 -0.0254 23 C 2.0680 -2.8090 -0.1290 C.2 1 UNL1 -0.0440 24 C 3.3130 -2.1070 0.1060 C.ar 1 UNL1 -0.0120 25 C 4.5030 -2.8240 -0.1070 C.ar 1 UNL1 -0.0122 26 C 5.7300 -2.2630 0.1690 C.ar 1 UNL1 0.1207 27 O 6.8690 -2.9630 -0.0690 O.3 1 UNL1 -0.4951 28 C 8.1050 -2.3170 0.2430 C.3 1 UNL1 0.0788 29 C 5.7970 -0.9800 0.7010 C.ar 1 UNL1 -0.0193 30 C 4.6460 -0.2400 0.8560 C.ar 1 UNL1 -0.0486 31 C 3.3960 -0.7570 0.4970 C.ar 1 UNL1 0.0062 32 C 2.2230 0.1340 0.5310 C.ar 1 UNL1 0.0544 33 C 2.2420 1.4670 0.2010 C.ar 1 UNL1 -0.0111 34 C 0.9360 1.9720 0.3170 C.ar 1 UNL1 0.0039 35 C 0.3900 3.2590 0.1670 C.ar 1 UNL1 -0.0516 36 C -0.9810 3.3670 0.2030 C.ar 1 UNL1 -0.0489 37 C 3.4210 2.2980 -0.2410 C.3 1 UNL1 -0.0133 38 C 3.1510 2.8650 -1.6360 C.3 1 UNL1 -0.0461 39 C 4.3480 3.7070 -2.0850 C.3 1 UNL1 -0.0525 40 C 4.5600 4.8580 -1.0990 C.3 1 UNL1 -0.0530 41 C 4.8300 4.2900 0.2960 C.3 1 UNL1 -0.0525 42 C 3.6330 3.4480 0.7450 C.3 1 UNL1 -0.0461 43 H -1.6760 -0.9610 -0.6040 H 1 UNL1 0.0429 44 H -0.4440 -1.5090 -1.7660 H 1 UNL1 0.0429 45 H -2.1710 -1.7450 -2.1230 H 1 UNL1 0.0429 46 H -2.2780 -4.9110 -0.9650 H 1 UNL1 0.0464 47 H -2.7580 -4.0750 0.5190 H 1 UNL1 0.0464 48 H -3.5530 -2.7700 -2.0860 H 1 UNL1 0.0281 49 H -4.3430 -4.2710 -1.6350 H 1 UNL1 0.0281 50 H -5.5070 -3.3470 0.0330 H 1 UNL1 0.0279 51 H -4.1240 -2.3930 0.6290 H 1 UNL1 0.0279 52 H -4.4730 -0.8680 -1.4110 H 1 UNL1 0.0444 53 H -6.0130 -1.7220 -1.6720 H 1 UNL1 0.0444 54 H -6.2750 -1.4030 2.0030 H 1 UNL1 0.0408 55 H -7.5660 -0.3410 1.3900 H 1 UNL1 0.0408 56 H -7.3620 -1.9750 0.7150 H 1 UNL1 0.0408 57 H -3.3520 0.2670 0.1110 H 1 UNL1 0.1779 58 H -0.6260 -1.5150 1.3680 H 1 UNL1 0.0543 59 H 0.9010 -1.7660 2.2280 H 1 UNL1 0.0543 60 H -1.8870 0.1460 0.9350 H 1 UNL1 0.0646 61 H 2.1720 -3.6650 -0.7820 H 1 UNL1 0.0629 62 H 4.4530 -3.8300 -0.4960 H 1 UNL1 0.0660 63 H 8.1950 -1.4030 -0.3450 H 1 UNL1 0.0660 64 H 8.1290 -2.0700 1.3040 H 1 UNL1 0.0660 65 H 8.9330 -2.9840 0.0060 H 1 UNL1 0.0660 66 H 6.7520 -0.5540 0.9700 H 1 UNL1 0.0654 67 H 4.7280 0.7430 1.2960 H 1 UNL1 0.0625 68 H 1.0160 4.1260 0.0220 H 1 UNL1 0.0624 69 H -1.4360 4.3390 0.0920 H 1 UNL1 0.0625 70 H 4.3150 1.6740 -0.2690 H 1 UNL1 0.0350 71 H 3.0000 2.0450 -2.3390 H 1 UNL1 0.0271 72 H 2.2580 3.4890 -1.6080 H 1 UNL1 0.0271 73 H 5.2410 3.0830 -2.1130 H 1 UNL1 0.0265 74 H 4.1550 4.1110 -3.0790 H 1 UNL1 0.0265 75 H 5.4120 5.4570 -1.4180 H 1 UNL1 0.0265 76 H 3.6660 5.4810 -1.0710 H 1 UNL1 0.0265 77 H 5.7230 3.6660 0.2680 H 1 UNL1 0.0265 78 H 4.9810 5.1100 0.9990 H 1 UNL1 0.0265 79 H 2.7400 4.0720 0.7730 H 1 UNL1 0.0271 80 H 3.8260 3.0440 1.7390 H 1 UNL1 0.0271 @BOND 1 10 9 1 2 4 3 1 3 7 8 1 4 7 6 1 5 9 8 1 6 9 11 1 7 6 5 1 8 3 5 1 9 3 2 am 10 11 13 2 11 11 12 2 12 11 14 1 13 1 2 2 14 2 18 1 15 14 15 am 16 16 15 2 17 15 17 1 18 18 23 2 19 18 19 1 20 23 24 1 21 22 17 ar 22 22 21 ar 23 17 36 ar 24 19 20 1 25 21 20 ar 26 21 34 ar 27 20 32 ar 28 36 35 ar 29 24 25 ar 30 24 31 ar 31 25 26 ar 32 34 35 ar 33 34 33 ar 34 32 31 1 35 32 33 ar 36 31 30 ar 37 33 37 1 38 42 37 1 39 42 41 1 40 26 27 1 41 26 29 ar 42 27 28 1 43 37 38 1 44 30 29 ar 45 41 40 1 46 38 39 1 47 40 39 1 48 4 43 1 49 4 44 1 50 4 45 1 51 5 46 1 52 5 47 1 53 6 48 1 54 6 49 1 55 7 50 1 56 7 51 1 57 8 52 1 58 8 53 1 59 10 54 1 60 10 55 1 61 10 56 1 62 14 57 1 63 19 58 1 64 19 59 1 65 22 60 1 66 23 61 1 67 25 62 1 68 28 63 1 69 28 64 1 70 28 65 1 71 29 66 1 72 30 67 1 73 35 68 1 74 36 69 1 75 37 70 1 76 38 71 1 77 38 72 1 78 39 73 1 79 39 74 1 80 40 75 1 81 40 76 1 82 41 77 1 83 41 78 1 84 42 79 1 85 42 80 1