@MOLECULE ***** 86 90 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4280 0.1320 -1.3530 N.am 1 UNL1 -0.3064 2 C -1.0200 0.1990 -0.9510 C.3 1 UNL1 0.0616 3 O -0.2650 -0.0640 -3.2310 O.3 1 UNL1 -0.3807 4 C -0.5140 -1.2100 -0.6330 C.3 1 UNL1 -0.0063 5 O 2.0660 0.1110 -2.0150 O.2 1 UNL1 -0.2727 6 C -1.2470 -1.7480 0.5680 C.ar 1 UNL1 -0.0455 7 C -2.4210 -2.4590 0.4000 C.ar 1 UNL1 -0.0585 8 C -3.0940 -2.9520 1.5030 C.ar 1 UNL1 -0.0615 9 C -2.5930 -2.7360 2.7720 C.ar 1 UNL1 -0.0617 10 C -1.4190 -2.0260 2.9400 C.ar 1 UNL1 -0.0615 11 C -0.7430 -1.5370 1.8380 C.ar 1 UNL1 -0.0585 12 C -0.1920 0.7940 -2.0910 C.3 1 UNL1 0.1495 13 C 1.2440 0.9250 -1.6520 C.2 1 UNL1 0.2473 14 N 4.8510 0.7050 0.2400 N.am 1 UNL1 -0.3044 15 O 7.4730 0.6830 0.5200 O.3 1 UNL1 -0.3893 16 C 5.3620 -0.4910 0.9150 C.3 1 UNL1 0.0748 17 C 5.4140 -1.6570 -0.0490 C.ar 1 UNL1 -0.0215 18 C 4.4910 -2.0880 -0.9870 C.ar 1 UNL1 -0.0565 19 C 4.7590 -3.1950 -1.7680 C.ar 1 UNL1 -0.0614 20 C 6.8220 -0.2710 1.3620 C.3 1 UNL1 0.0816 21 C 6.6080 -2.3360 0.1040 C.ar 1 UNL1 -0.0398 22 C 6.8750 -3.4460 -0.6800 C.ar 1 UNL1 -0.0582 23 C 5.9520 -3.8750 -1.6150 C.ar 1 UNL1 -0.0615 24 C 7.4390 -1.6740 1.1820 C.3 1 UNL1 0.0008 25 C -9.7510 -0.0870 -0.2690 C.ar 1 UNL1 -0.0610 26 O -3.1040 0.1910 0.7590 O.2 1 UNL1 -0.2721 27 C -9.0260 -1.2550 -0.1210 C.ar 1 UNL1 -0.0554 28 O -5.6740 0.0830 0.3340 O.3 1 UNL1 -0.4822 29 C -7.6610 -1.2010 0.0800 C.ar 1 UNL1 -0.0085 30 C -6.8710 -2.4740 0.2410 C.3 1 UNL1 -0.0362 31 C -7.0510 2.5330 0.0450 C.3 1 UNL1 -0.0362 32 C -7.0170 0.0270 0.1350 C.ar 1 UNL1 0.1270 33 C -7.7470 1.1970 -0.0140 C.ar 1 UNL1 -0.0085 34 C -9.1120 1.1380 -0.2150 C.ar 1 UNL1 -0.0554 35 C -3.3970 0.1350 -0.4160 C.2 1 UNL1 0.2510 36 C -4.8450 0.0670 -0.8300 C.3 1 UNL1 0.1652 37 C 0.6450 2.9150 -0.3060 C.3 1 UNL1 0.0624 38 N 1.6150 1.9490 -0.8570 N.am 1 UNL1 -0.2771 39 O 2.7570 0.1820 0.7520 O.2 1 UNL1 -0.2737 40 S 1.5000 3.5280 1.2040 S.3 1 UNL1 -0.1331 41 C 3.1800 3.3960 0.4590 C.3 1 UNL1 0.0395 42 C 3.5300 4.6560 -0.3350 C.3 1 UNL1 -0.0485 43 C 4.2350 3.1120 1.5300 C.3 1 UNL1 -0.0485 44 C 3.0010 2.1810 -0.4790 C.3 1 UNL1 0.1171 45 C 3.5260 0.9510 0.2150 C.2 1 UNL1 0.2355 46 H -2.6620 0.0910 -2.2930 H 1 UNL1 0.1492 47 H -0.9250 0.8270 -0.0650 H 1 UNL1 0.0532 48 H 0.0680 -0.9580 -3.0730 H 1 UNL1 0.2105 49 H -0.6910 -1.8610 -1.4890 H 1 UNL1 0.0332 50 H 0.5540 -1.1720 -0.4200 H 1 UNL1 0.0332 51 H -2.8130 -2.6280 -0.5920 H 1 UNL1 0.0620 52 H -4.0110 -3.5070 1.3710 H 1 UNL1 0.0618 53 H -3.1180 -3.1210 3.6340 H 1 UNL1 0.0618 54 H -1.0270 -1.8560 3.9320 H 1 UNL1 0.0618 55 H 0.1750 -0.9820 1.9690 H 1 UNL1 0.0620 56 H -0.5840 1.7770 -2.3500 H 1 UNL1 0.0709 57 H 5.4660 1.3190 -0.1890 H 1 UNL1 0.1494 58 H 8.3940 0.8560 0.7600 H 1 UNL1 0.2099 59 H 4.7360 -0.7360 1.7730 H 1 UNL1 0.0574 60 H 3.5580 -1.5580 -1.1070 H 1 UNL1 0.0621 61 H 4.0360 -3.5290 -2.4980 H 1 UNL1 0.0618 62 H 6.8650 0.0430 2.4050 H 1 UNL1 0.0618 63 H 7.8080 -3.9770 -0.5610 H 1 UNL1 0.0620 64 H 6.1640 -4.7410 -2.2250 H 1 UNL1 0.0618 65 H 8.4780 -1.5920 0.8610 H 1 UNL1 0.0339 66 H 7.3730 -2.2390 2.1110 H 1 UNL1 0.0339 67 H -10.8180 -0.1320 -0.4310 H 1 UNL1 0.0618 68 H -9.5280 -2.2110 -0.1640 H 1 UNL1 0.0621 69 H -6.5290 -2.8160 -0.7360 H 1 UNL1 0.0279 70 H -6.0100 -2.2890 0.8830 H 1 UNL1 0.0279 71 H -7.5030 -3.2390 0.6930 H 1 UNL1 0.0279 72 H -6.7310 2.8200 -0.9560 H 1 UNL1 0.0279 73 H -7.7370 3.2830 0.4370 H 1 UNL1 0.0279 74 H -6.1800 2.4600 0.6980 H 1 UNL1 0.0279 75 H -9.6810 2.0490 -0.3310 H 1 UNL1 0.0621 76 H -5.0200 -0.8530 -1.3880 H 1 UNL1 0.0795 77 H -5.0830 0.9240 -1.4590 H 1 UNL1 0.0795 78 H 0.4690 3.7290 -1.0090 H 1 UNL1 0.0580 79 H -0.2910 2.4190 -0.0490 H 1 UNL1 0.0580 80 H 3.5350 5.5170 0.3340 H 1 UNL1 0.0244 81 H 4.5160 4.5400 -0.7840 H 1 UNL1 0.0244 82 H 2.7890 4.8090 -1.1190 H 1 UNL1 0.0244 83 H 3.9860 2.1870 2.0490 H 1 UNL1 0.0244 84 H 5.2130 3.0130 1.0590 H 1 UNL1 0.0244 85 H 4.2580 3.9350 2.2450 H 1 UNL1 0.0244 86 H 3.5870 2.3460 -1.3830 H 1 UNL1 0.0611 @BOND 1 1 35 am 2 1 2 1 3 1 46 1 4 4 2 1 5 2 12 1 6 2 47 1 7 12 3 1 8 3 48 1 9 6 4 1 10 4 49 1 11 4 50 1 12 13 5 2 13 11 6 ar 14 6 7 ar 15 8 7 ar 16 7 51 1 17 9 8 ar 18 8 52 1 19 10 9 ar 20 9 53 1 21 10 11 ar 22 10 54 1 23 11 55 1 24 13 12 1 25 12 56 1 26 38 13 am 27 14 16 1 28 14 45 am 29 14 57 1 30 20 15 1 31 15 58 1 32 17 16 1 33 16 20 1 34 16 59 1 35 18 17 ar 36 17 21 ar 37 19 18 ar 38 18 60 1 39 19 23 ar 40 19 61 1 41 24 20 1 42 20 62 1 43 22 21 ar 44 21 24 1 45 23 22 ar 46 22 63 1 47 23 64 1 48 24 65 1 49 24 66 1 50 25 34 ar 51 25 27 ar 52 25 67 1 53 35 26 2 54 27 29 ar 55 27 68 1 56 32 28 1 57 28 36 1 58 29 32 ar 59 29 30 1 60 30 69 1 61 30 70 1 62 30 71 1 63 33 31 1 64 31 72 1 65 31 73 1 66 31 74 1 67 33 32 ar 68 34 33 ar 69 34 75 1 70 36 35 1 71 36 76 1 72 36 77 1 73 40 37 1 74 37 38 1 75 37 78 1 76 37 79 1 77 44 38 1 78 39 45 2 79 41 40 1 80 43 41 1 81 41 44 1 82 41 42 1 83 42 80 1 84 42 81 1 85 42 82 1 86 43 83 1 87 43 84 1 88 43 85 1 89 45 44 1 90 44 86 1