@MOLECULE ***** 88 92 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6420 0.6100 0.9230 C.2 1 UNL1 0.2387 2 O -1.6690 -0.0470 1.9410 O.2 1 UNL1 -0.2734 3 N -0.7950 0.2790 -0.0720 N.am 1 UNL1 -0.3078 4 C 0.1690 -0.8080 0.1190 C.3 1 UNL1 0.0542 5 C 0.0330 -1.8170 -1.0230 C.3 1 UNL1 -0.0067 6 C -1.3090 -2.4970 -0.9350 C.ar 1 UNL1 -0.0455 7 C -2.4200 -1.9140 -1.5160 C.ar 1 UNL1 -0.0585 8 C -1.4290 -3.7080 -0.2780 C.ar 1 UNL1 -0.0585 9 C -3.6500 -2.5380 -1.4350 C.ar 1 UNL1 -0.0615 10 C -2.6590 -4.3320 -0.1970 C.ar 1 UNL1 -0.0615 11 C -3.7710 -3.7460 -0.7730 C.ar 1 UNL1 -0.0617 12 C 1.5880 -0.2360 0.1280 C.3 1 UNL1 0.0862 13 O 1.8870 0.3140 -1.1570 O.3 1 UNL1 -0.3887 14 C 2.5850 -1.3500 0.4510 C.3 1 UNL1 0.0240 15 N 3.9330 -0.7790 0.5770 N.3 1 UNL1 -0.3095 16 C 4.9190 -1.8230 0.8880 C.3 1 UNL1 0.0214 17 C 6.2870 -1.2010 1.0090 C.ar 1 UNL1 -0.0318 18 C 6.7300 -0.7410 2.2360 C.ar 1 UNL1 -0.0572 19 C 7.9840 -0.1700 2.3520 C.ar 1 UNL1 -0.0597 20 C 8.7990 -0.0580 1.2420 C.ar 1 UNL1 -0.0407 21 C 8.3570 -0.5190 0.0090 C.ar 1 UNL1 0.0295 22 C 7.0980 -1.0960 -0.1030 C.ar 1 UNL1 -0.0363 23 N 9.1780 -0.4060 -1.1160 N.pl3 1 UNL1 -0.3360 24 C 10.5070 0.1990 -0.9950 C.3 1 UNL1 0.0004 25 C 8.7100 -0.8930 -2.4160 C.3 1 UNL1 0.0004 26 C -2.5600 1.7950 0.7660 C.3 1 UNL1 0.1315 27 N -2.9860 1.9370 -0.6340 N.am 1 UNL1 -0.2835 28 C -4.3180 1.8130 -0.7040 C.2 1 UNL1 0.3034 29 O -4.9360 1.8880 -1.7480 O.2 1 UNL1 -0.2526 30 N -4.9060 1.5980 0.4800 N.am 1 UNL1 -0.2788 31 C -3.8780 1.5630 1.5310 C.3 1 UNL1 0.0467 32 C -6.3450 1.4260 0.6940 C.3 1 UNL1 0.0413 33 C -6.7130 -0.0220 0.4950 C.ar 1 UNL1 -0.0301 34 C -6.8070 -0.8670 1.5840 C.ar 1 UNL1 -0.0571 35 C -6.9620 -0.5030 -0.7770 C.ar 1 UNL1 -0.0571 36 C -7.2990 -1.8310 -0.9600 C.ar 1 UNL1 -0.0615 37 C -7.1440 -2.1950 1.4020 C.ar 1 UNL1 -0.0615 38 C -7.3870 -2.6780 0.1290 C.ar 1 UNL1 -0.0617 39 C -1.8730 3.0730 1.2510 C.3 1 UNL1 0.0038 40 C 1.6480 3.1250 -0.1100 C.ar 1 UNL1 -0.0615 41 C 1.4970 3.9100 -1.2370 C.ar 1 UNL1 -0.0617 42 C 0.2550 4.4240 -1.5600 C.ar 1 UNL1 -0.0615 43 C -0.8360 4.1530 -0.7540 C.ar 1 UNL1 -0.0585 44 C -0.6840 3.3680 0.3730 C.ar 1 UNL1 -0.0448 45 C 0.5580 2.8540 0.6960 C.ar 1 UNL1 -0.0585 46 H -0.8230 0.7590 -0.9140 H 1 UNL1 0.1491 47 H -0.0280 -1.3060 1.0690 H 1 UNL1 0.0527 48 H 0.1150 -1.2980 -1.9780 H 1 UNL1 0.0332 49 H 0.8240 -2.5630 -0.9450 H 1 UNL1 0.0332 50 H -2.3250 -0.9700 -2.0330 H 1 UNL1 0.0620 51 H -0.5600 -4.1660 0.1720 H 1 UNL1 0.0620 52 H -4.5180 -2.0820 -1.8880 H 1 UNL1 0.0618 53 H -2.7530 -5.2780 0.3160 H 1 UNL1 0.0618 54 H -4.7320 -4.2330 -0.7100 H 1 UNL1 0.0618 55 H 1.6600 0.5470 0.8830 H 1 UNL1 0.0624 56 H 1.8430 -0.3270 -1.8790 H 1 UNL1 0.2099 57 H 2.3040 -1.8290 1.3890 H 1 UNL1 0.0450 58 H 2.5770 -2.0890 -0.3510 H 1 UNL1 0.0450 59 H 4.1910 -0.2750 -0.2570 H 1 UNL1 0.1223 60 H 4.6540 -2.3050 1.8290 H 1 UNL1 0.0473 61 H 4.9270 -2.5650 0.0890 H 1 UNL1 0.0473 62 H 6.0950 -0.8270 3.1050 H 1 UNL1 0.0621 63 H 8.3270 0.1890 3.3110 H 1 UNL1 0.0618 64 H 9.7780 0.3890 1.3340 H 1 UNL1 0.0636 65 H 6.7530 -1.4590 -1.0600 H 1 UNL1 0.0639 66 H 11.2380 -0.5750 -0.7630 H 1 UNL1 0.0428 67 H 10.7730 0.6810 -1.9350 H 1 UNL1 0.0428 68 H 10.4970 0.9400 -0.1960 H 1 UNL1 0.0428 69 H 8.1920 -0.0900 -2.9400 H 1 UNL1 0.0428 70 H 9.5630 -1.2220 -3.0090 H 1 UNL1 0.0428 71 H 8.0270 -1.7290 -2.2670 H 1 UNL1 0.0428 72 H -2.3950 2.0950 -1.3870 H 1 UNL1 0.1513 73 H -3.8680 0.5900 2.0230 H 1 UNL1 0.0491 74 H -4.0450 2.3590 2.2570 H 1 UNL1 0.0491 75 H -6.6000 1.7300 1.7090 H 1 UNL1 0.0514 76 H -6.8940 2.0420 -0.0180 H 1 UNL1 0.0514 77 H -6.6160 -0.4900 2.5780 H 1 UNL1 0.0621 78 H -6.8930 0.1590 -1.6280 H 1 UNL1 0.0621 79 H -7.4940 -2.2070 -1.9530 H 1 UNL1 0.0618 80 H -7.2170 -2.8560 2.2530 H 1 UNL1 0.0618 81 H -7.6510 -3.7150 -0.0130 H 1 UNL1 0.0618 82 H -2.5760 3.9050 1.2020 H 1 UNL1 0.0339 83 H -1.5400 2.9390 2.2800 H 1 UNL1 0.0339 84 H 2.6180 2.7190 0.1400 H 1 UNL1 0.0618 85 H 2.3490 4.1220 -1.8660 H 1 UNL1 0.0618 86 H 0.1370 5.0380 -2.4410 H 1 UNL1 0.0618 87 H -1.8060 4.5560 -1.0060 H 1 UNL1 0.0620 88 H 0.6760 2.2400 1.5770 H 1 UNL1 0.0620 @BOND 1 1 2 2 2 1 3 am 3 1 26 1 4 3 4 1 5 4 5 1 6 4 12 1 7 5 6 1 8 6 7 ar 9 6 8 ar 10 7 9 ar 11 8 10 ar 12 9 11 ar 13 10 11 ar 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 ar 20 17 22 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 23 1 26 23 24 1 27 23 25 1 28 26 27 1 29 26 31 1 30 26 39 1 31 27 28 am 32 28 29 2 33 28 30 am 34 30 31 1 35 30 32 1 36 32 33 1 37 33 34 ar 38 33 35 ar 39 34 37 ar 40 35 36 ar 41 36 38 ar 42 37 38 ar 43 39 44 1 44 40 41 ar 45 40 45 ar 46 41 42 ar 47 42 43 ar 48 43 44 ar 49 44 45 ar 50 3 46 1 51 4 47 1 52 5 48 1 53 5 49 1 54 7 50 1 55 8 51 1 56 9 52 1 57 10 53 1 58 11 54 1 59 12 55 1 60 13 56 1 61 14 57 1 62 14 58 1 63 15 59 1 64 16 60 1 65 16 61 1 66 18 62 1 67 19 63 1 68 20 64 1 69 22 65 1 70 24 66 1 71 24 67 1 72 24 68 1 73 25 69 1 74 25 70 1 75 25 71 1 76 27 72 1 77 31 73 1 78 31 74 1 79 32 75 1 80 32 76 1 81 34 77 1 82 35 78 1 83 36 79 1 84 37 80 1 85 38 81 1 86 39 82 1 87 39 83 1 88 40 84 1 89 41 85 1 90 42 86 1 91 43 87 1 92 45 88 1