@MOLECULE ***** 68 72 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9110 1.6190 -0.0260 C.3 1 UNL1 0.0023 2 C -7.5380 -0.4070 0.3680 C.ar 1 UNL1 -0.0459 3 N 9.1950 -0.3710 1.3820 N.ar 1 UNL1 -0.3129 4 C -5.5610 -2.0180 -0.6990 C.ar 1 UNL1 -0.0583 5 C -7.8790 -1.4780 -0.4360 C.ar 1 UNL1 -0.0585 6 C -3.7710 -0.6580 0.4010 C.3 1 UNL1 -0.0135 7 C -3.1390 -1.8660 1.0980 C.3 1 UNL1 -0.0333 8 C -1.6540 -1.5900 1.3400 C.3 1 UNL1 -0.0006 9 C 1.1500 -1.1940 -1.1320 C.3 1 UNL1 -0.0119 10 C 2.6400 -1.0580 -0.9480 C.ar 1 UNL1 -0.0082 11 C 3.3310 0.1030 -0.8830 C.ar 1 UNL1 0.0362 12 C 7.7370 2.5410 -0.3910 C.ar 1 UNL1 -0.0291 13 C 7.9160 1.2780 0.1730 C.ar 1 UNL1 0.0697 14 C 6.8720 0.3330 0.0760 C.ar 1 UNL1 0.1218 15 C 8.1410 -1.2160 1.2360 C.ar 1 UNL1 0.0968 16 C 9.1440 0.8860 0.8790 C.ar 1 UNL1 0.2592 17 C -1.5440 -0.1540 -0.6080 C.3 1 UNL1 -0.0006 18 O 10.0770 1.6580 1.0050 O.2 1 UNL1 -0.2672 19 C 6.5460 2.8130 -1.0330 C.ar 1 UNL1 0.0308 20 N 5.5870 1.9080 -1.1210 N.ar 1 UNL1 -0.2344 21 N 7.0430 -0.8930 0.6220 N.ar 1 UNL1 -0.2334 22 C 5.6950 0.7010 -0.5970 C.ar 1 UNL1 0.1803 23 N 4.6420 -0.2080 -0.7120 N.ar 1 UNL1 -0.2195 24 N 4.7490 -1.6050 -0.6720 N.ar 1 UNL1 -0.1731 25 C 3.5510 -2.1120 -0.8080 C.ar 1 UNL1 0.0530 26 C 0.4660 -1.2060 0.2360 C.3 1 UNL1 0.0030 27 N -0.9860 -1.3380 0.0570 N.3 1 UNL1 -0.3020 28 C -3.0260 -0.3870 -0.9090 C.3 1 UNL1 -0.0333 29 C -5.2200 -0.9470 0.1060 C.ar 1 UNL1 -0.0439 30 C -6.2080 -0.1420 0.6390 C.ar 1 UNL1 -0.0551 31 C -6.8900 -2.2840 -0.9700 C.ar 1 UNL1 -0.0612 32 C -8.6150 0.4750 0.9450 C.3 1 UNL1 -0.0149 33 N -9.9610 2.4790 0.5360 N.3 1 UNL1 -0.3080 34 H -8.0060 2.2060 -0.1830 H 1 UNL1 0.0429 35 H -9.2480 1.2100 -0.9790 H 1 UNL1 0.0429 36 H 9.9880 -0.6680 1.8550 H 1 UNL1 0.1698 37 H -4.7890 -2.6480 -1.1160 H 1 UNL1 0.0620 38 H -8.9170 -1.6860 -0.6470 H 1 UNL1 0.0620 39 H -3.6980 0.2160 1.0490 H 1 UNL1 0.0350 40 H -3.6380 -2.0380 2.0520 H 1 UNL1 0.0283 41 H -3.2470 -2.7480 0.4660 H 1 UNL1 0.0283 42 H -1.5470 -0.7170 1.9830 H 1 UNL1 0.0427 43 H -1.1980 -2.4540 1.8230 H 1 UNL1 0.0427 44 H 0.7790 -0.3530 -1.7170 H 1 UNL1 0.0327 45 H 0.9320 -2.1250 -1.6550 H 1 UNL1 0.0327 46 H 2.9150 1.0970 -0.9550 H 1 UNL1 0.0834 47 H 8.5120 3.2890 -0.3260 H 1 UNL1 0.0641 48 H 8.2210 -2.2100 1.6520 H 1 UNL1 0.1028 49 H -1.4370 0.7130 0.0440 H 1 UNL1 0.0427 50 H -1.0080 0.0250 -1.5410 H 1 UNL1 0.0427 51 H 6.3950 3.7870 -1.4740 H 1 UNL1 0.0830 52 H 3.3070 -3.1640 -0.8130 H 1 UNL1 0.0851 53 H 0.8380 -2.0470 0.8210 H 1 UNL1 0.0430 54 H 0.6840 -0.2750 0.7600 H 1 UNL1 0.0430 55 H -3.1320 -1.2450 -1.5720 H 1 UNL1 0.0283 56 H -3.4440 0.4980 -1.3890 H 1 UNL1 0.0283 57 H -5.9420 0.6960 1.2670 H 1 UNL1 0.0623 58 H -7.1560 -3.1210 -1.5980 H 1 UNL1 0.0618 59 H -8.2780 0.8840 1.8970 H 1 UNL1 0.0326 60 H -9.5200 -0.1120 1.1010 H 1 UNL1 0.0326 61 C -10.1070 3.7130 -0.2480 C.3 1 UNL1 -0.0130 62 C -11.2380 1.7590 0.6270 C.3 1 UNL1 -0.0130 63 H -10.3740 3.4620 -1.2750 H 1 UNL1 0.0391 64 H -10.8910 4.3310 0.1900 H 1 UNL1 0.0391 65 H -9.1650 4.2610 -0.2410 H 1 UNL1 0.0391 66 H -11.1190 0.8870 1.2700 H 1 UNL1 0.0391 67 H -11.9980 2.4190 1.0460 H 1 UNL1 0.0391 68 H -11.5460 1.4370 -0.3680 H 1 UNL1 0.0391 @BOND 1 33 1 1 2 1 32 1 3 32 2 1 4 5 2 ar 5 5 31 ar 6 2 30 ar 7 31 4 ar 8 30 29 ar 9 4 29 ar 10 29 6 1 11 6 28 1 12 6 7 1 13 28 17 1 14 7 8 1 15 17 27 1 16 8 27 1 17 27 26 1 18 26 9 1 19 9 10 1 20 10 25 ar 21 10 11 ar 22 25 24 ar 23 11 23 ar 24 24 23 ar 25 23 22 1 26 21 15 ar 27 21 14 ar 28 22 14 ar 29 22 20 ar 30 15 3 ar 31 14 13 ar 32 20 19 ar 33 3 16 ar 34 13 16 ar 35 13 12 ar 36 19 12 ar 37 16 18 2 38 1 34 1 39 1 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 11 46 1 51 12 47 1 52 15 48 1 53 17 49 1 54 17 50 1 55 19 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 28 56 1 61 30 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 61 63 1 68 61 64 1 69 61 65 1 70 62 66 1 71 62 67 1 72 62 68 1