@MOLECULE ***** 98 101 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1270 -2.5230 0.5850 C.2 1 UNL1 0.2367 2 C 2.2480 -1.8300 -0.7120 C.2 1 UNL1 -0.0020 3 C 1.8250 -2.4420 -1.8120 C.2 1 UNL1 -0.0588 4 C 1.9000 -1.8200 -3.1790 C.3 1 UNL1 0.0459 5 N 0.6340 -1.1190 -3.4690 N.am 1 UNL1 -0.3072 6 C 0.0390 -0.4180 -2.4750 C.2 1 UNL1 0.2341 7 C -1.4500 -0.1630 -2.5420 C.3 1 UNL1 0.1037 8 N -1.8980 0.2210 -1.1800 N.am 1 UNL1 -0.2973 9 C -3.0700 0.9110 -1.1110 C.2 1 UNL1 0.2820 10 C -3.4890 1.5790 0.1530 C.2 1 UNL1 0.2371 11 C -2.5490 1.8320 1.2940 C.3 1 UNL1 0.0908 12 N -2.2780 0.5830 2.0310 N.am 1 UNL1 -0.3036 13 C -2.0930 0.7180 3.3760 C.2 1 UNL1 0.2341 14 C -1.8760 -0.5000 4.2330 C.3 1 UNL1 0.1023 15 C -2.4130 -0.2290 5.6600 C.3 1 UNL1 -0.0243 16 C -1.1490 -0.3060 6.5610 C.3 1 UNL1 -0.0350 17 C -0.0400 0.1130 5.5430 C.3 1 UNL1 0.0156 18 N -0.4270 -0.7580 4.3930 N.am 1 UNL1 -0.2884 19 C 0.3440 -1.5920 3.6840 C.2 1 UNL1 0.2380 20 C 1.7910 -1.8080 4.0430 C.3 1 UNL1 0.1149 21 C 2.4700 -2.6540 2.9630 C.3 1 UNL1 0.0388 22 N 2.5490 -1.8700 1.7100 N.am 1 UNL1 -0.3096 23 O 1.6740 -3.6460 0.6460 O.2 1 UNL1 -0.2709 24 C 3.0890 -0.8710 -3.2980 C.3 1 UNL1 -0.0056 25 C 3.1190 -0.2750 -4.6820 C.ar 1 UNL1 -0.0451 26 C 2.4460 0.9030 -4.9410 C.ar 1 UNL1 -0.0551 27 C 2.4720 1.4510 -6.2090 C.ar 1 UNL1 -0.0199 28 C 3.1740 0.8160 -7.2230 C.ar 1 UNL1 0.1169 29 C 3.8490 -0.3660 -6.9610 C.ar 1 UNL1 -0.0199 30 C 3.8240 -0.9070 -5.6900 C.ar 1 UNL1 -0.0551 31 O 3.2010 1.3530 -8.4720 O.3 1 UNL1 -0.5068 32 O 0.6600 -0.0030 -1.5230 O.2 1 UNL1 -0.2738 33 C -2.1660 -1.4400 -2.9850 C.3 1 UNL1 -0.0006 34 C -3.6500 -1.1870 -3.0510 C.ar 1 UNL1 -0.0451 35 C -4.2230 -0.7340 -4.2250 C.ar 1 UNL1 -0.0585 36 C -5.5840 -0.5020 -4.2860 C.ar 1 UNL1 -0.0615 37 C -6.3730 -0.7220 -3.1730 C.ar 1 UNL1 -0.0617 38 C -5.8010 -1.1750 -1.9990 C.ar 1 UNL1 -0.0615 39 C -4.4400 -1.4120 -1.9390 C.ar 1 UNL1 -0.0585 40 O -3.7790 1.0200 -2.1010 O.2 1 UNL1 -0.2670 41 O -4.6510 1.9270 0.2620 O.2 1 UNL1 -0.2852 42 C -1.2460 2.4530 0.7920 C.3 1 UNL1 -0.0242 43 C -0.3240 2.7350 1.9800 C.3 1 UNL1 -0.0201 44 C 0.9800 3.3560 1.4770 C.3 1 UNL1 0.0647 45 N 1.8630 3.6250 2.6150 N.pl3 1 UNL1 -0.2761 46 C 3.1000 4.1870 2.4070 C.cat 1 UNL1 0.3762 47 N 3.9290 4.4400 3.4740 N.pl3 1 UNL1 -0.2893 48 N 3.4880 4.4800 1.1970 N.pl3 1 UNL1 -0.1298 49 O -2.1110 1.8230 3.8840 O.2 1 UNL1 -0.2738 50 O -0.1320 -2.1900 2.7410 O.2 1 UNL1 -0.2735 51 N 1.8760 -2.5130 5.3260 N.am 1 UNL1 -0.3053 52 C 2.9310 -2.3070 6.1390 C.2 1 UNL1 0.2006 53 O 3.8100 -1.5390 5.8100 O.2 1 UNL1 -0.2795 54 H 2.6770 -0.8420 -0.7390 H 1 UNL1 0.0667 55 H 1.4080 -3.4410 -1.7170 H 1 UNL1 0.0592 56 H 2.0230 -2.6250 -3.9180 H 1 UNL1 0.0546 57 H 0.2420 -1.1550 -4.3630 H 1 UNL1 0.1493 58 H -1.6520 0.6420 -3.2450 H 1 UNL1 0.0598 59 H -1.3880 -0.0270 -0.3910 H 1 UNL1 0.1499 60 H -3.0270 2.5440 1.9830 H 1 UNL1 0.0582 61 H -2.2320 -0.2800 1.5950 H 1 UNL1 0.1495 62 H -2.3690 -1.3660 3.8090 H 1 UNL1 0.0597 63 H -2.8650 0.7580 5.7200 H 1 UNL1 0.0288 64 H -3.1280 -0.9990 5.9460 H 1 UNL1 0.0288 65 H -1.2100 0.4040 7.3830 H 1 UNL1 0.0281 66 H -0.9850 -1.3190 6.9210 H 1 UNL1 0.0281 67 H -0.1250 1.1660 5.2870 H 1 UNL1 0.0465 68 H 0.9480 -0.1290 5.9190 H 1 UNL1 0.0465 69 H 2.2980 -0.8470 4.1200 H 1 UNL1 0.0610 70 H 3.4790 -2.9150 3.2930 H 1 UNL1 0.0485 71 H 1.9000 -3.5690 2.8030 H 1 UNL1 0.0485 72 H 2.8790 -0.9560 1.6820 H 1 UNL1 0.1491 73 H 2.9920 -0.0730 -2.5620 H 1 UNL1 0.0334 74 H 4.0120 -1.4210 -3.1190 H 1 UNL1 0.0334 75 H 1.8990 1.3970 -4.1520 H 1 UNL1 0.0621 76 H 1.9450 2.3720 -6.4110 H 1 UNL1 0.0654 77 H 4.3960 -0.8630 -7.7490 H 1 UNL1 0.0654 78 H 4.3500 -1.8280 -5.4850 H 1 UNL1 0.0621 79 H 3.9650 1.9450 -8.5050 H 1 UNL1 0.2921 80 H -1.8040 -1.7370 -3.9690 H 1 UNL1 0.0336 81 H -1.9650 -2.2360 -2.2680 H 1 UNL1 0.0336 82 H -3.6060 -0.5620 -5.0950 H 1 UNL1 0.0620 83 H -6.0310 -0.1480 -5.2030 H 1 UNL1 0.0618 84 H -7.4360 -0.5400 -3.2200 H 1 UNL1 0.0618 85 H -6.4170 -1.3470 -1.1290 H 1 UNL1 0.0618 86 H -3.9930 -1.7660 -1.0220 H 1 UNL1 0.0620 87 H -1.4640 3.3860 0.2730 H 1 UNL1 0.0288 88 H -0.7550 1.7620 0.1070 H 1 UNL1 0.0288 89 H -0.1050 1.8010 2.5000 H 1 UNL1 0.0296 90 H -0.8150 3.4250 2.6650 H 1 UNL1 0.0296 91 H 0.7610 4.2890 0.9580 H 1 UNL1 0.0655 92 H 1.4710 2.6650 0.7920 H 1 UNL1 0.0655 93 H 1.5740 3.4070 3.5150 H 1 UNL1 0.2579 94 H 4.8020 4.8370 3.3280 H 1 UNL1 0.2546 95 H 3.6380 4.2260 4.3750 H 1 UNL1 0.2546 96 H 2.9030 4.3020 0.4440 H 1 UNL1 0.3062 97 H 1.1730 -3.1270 5.5890 H 1 UNL1 0.1492 98 H 2.9940 -2.8260 7.0840 H 1 UNL1 0.1251 @BOND 1 1 2 1 2 1 22 am 3 1 23 2 4 2 3 2 5 2 54 1 6 3 4 1 7 3 55 1 8 4 5 1 9 4 24 1 10 4 56 1 11 5 6 am 12 5 57 1 13 6 7 1 14 6 32 2 15 7 8 1 16 7 33 1 17 7 58 1 18 8 9 am 19 8 59 1 20 9 10 1 21 9 40 2 22 10 11 1 23 10 41 2 24 11 12 1 25 11 42 1 26 11 60 1 27 12 13 am 28 12 61 1 29 13 14 1 30 13 49 2 31 14 15 1 32 14 18 1 33 14 62 1 34 15 16 1 35 15 63 1 36 15 64 1 37 16 17 1 38 16 65 1 39 16 66 1 40 17 18 1 41 17 67 1 42 17 68 1 43 18 19 am 44 19 20 1 45 19 50 2 46 20 21 1 47 20 51 1 48 20 69 1 49 21 22 1 50 21 70 1 51 21 71 1 52 22 72 1 53 24 25 1 54 24 73 1 55 24 74 1 56 25 26 ar 57 25 30 ar 58 26 27 ar 59 26 75 1 60 27 28 ar 61 27 76 1 62 28 29 ar 63 28 31 1 64 29 30 ar 65 29 77 1 66 30 78 1 67 31 79 1 68 33 34 1 69 33 80 1 70 33 81 1 71 34 35 ar 72 34 39 ar 73 35 36 ar 74 35 82 1 75 36 37 ar 76 36 83 1 77 37 38 ar 78 37 84 1 79 38 39 ar 80 38 85 1 81 39 86 1 82 42 43 1 83 42 87 1 84 42 88 1 85 43 44 1 86 43 89 1 87 43 90 1 88 44 45 1 89 44 91 1 90 44 92 1 91 45 46 1 92 45 93 1 93 46 47 1 94 46 48 2 95 47 94 1 96 47 95 1 97 48 96 1 98 51 52 am 99 51 97 1 100 52 53 2 101 52 98 1