@MOLECULE ***** 103 110 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.2800 2.4600 -0.5890 C.ar 1 UNL1 0.1674 2 C 10.3150 3.2770 0.5530 C.ar 1 UNL1 0.1473 3 C 11.1290 4.4230 0.5250 C.ar 1 UNL1 0.1472 4 C 8.9670 1.6320 0.9770 C.ar 1 UNL1 0.1004 5 N 11.8260 4.6770 -0.5780 N.ar 1 UNL1 -0.2188 6 N 11.0120 2.7960 -1.6460 N.ar 1 UNL1 -0.2159 7 O -7.9610 3.7930 -2.3720 O.2 1 UNL1 -0.2722 8 C -7.1920 3.4000 -1.5210 C.2 1 UNL1 0.2589 9 N -5.9960 4.0030 -1.3210 N.am 1 UNL1 -0.2141 10 C -5.1200 3.4910 -0.4360 C.2 1 UNL1 0.4398 11 O -4.2280 4.2010 -0.0100 O.2 1 UNL1 -0.2192 12 N -5.2010 2.2220 -0.0080 N.am 1 UNL1 0.0427 13 C -6.2910 1.5220 -0.2140 C.2 1 UNL1 0.3239 14 C -7.5320 2.2340 -0.6470 C.3 1 UNL1 0.2274 15 C -8.3830 2.7470 0.5450 C.3 1 UNL1 0.0453 16 C -8.3750 1.7660 1.6890 C.ar 1 UNL1 -0.0374 17 C -7.8890 2.1490 2.9250 C.ar 1 UNL1 -0.0579 18 C -7.8820 1.2490 3.9740 C.ar 1 UNL1 -0.0615 19 C -8.3620 -0.0340 3.7870 C.ar 1 UNL1 -0.0617 20 C -8.8490 -0.4170 2.5520 C.ar 1 UNL1 -0.0615 21 C -8.8600 0.4850 1.5040 C.ar 1 UNL1 -0.0579 22 C -9.7540 2.8060 -0.1320 C.2 1 UNL1 -0.0594 23 C -9.7320 1.9530 -1.1570 C.2 1 UNL1 -0.0047 24 N -8.5090 1.3010 -1.2190 N.pl3 1 UNL1 -0.2785 25 C -8.2250 -0.0190 -1.5580 C.ar 1 UNL1 0.0804 26 C -9.0070 -0.7480 -2.4320 C.ar 1 UNL1 -0.0332 27 C -8.6870 -2.0670 -2.7030 C.ar 1 UNL1 -0.0455 28 C -9.5350 -2.8650 -3.6590 C.3 1 UNL1 -0.0394 29 C -7.5900 -2.6530 -2.0980 C.ar 1 UNL1 -0.0436 30 C -7.2590 -4.0950 -2.3860 C.3 1 UNL1 -0.0393 31 C -6.7950 -1.9260 -1.2320 C.ar 1 UNL1 -0.0119 32 C -7.0960 -0.6000 -0.9650 C.ar 1 UNL1 0.1424 33 N -6.2540 0.1730 -0.1600 N.pl3 1 UNL1 -0.1854 34 C -5.3320 -0.4890 0.7670 C.3 1 UNL1 0.1139 35 C -3.9520 -0.6050 0.1180 C.3 1 UNL1 0.1196 36 O -4.0270 -1.4850 -1.0060 O.3 1 UNL1 -0.3854 37 C -2.9550 -1.1610 1.1360 C.3 1 UNL1 0.1125 38 O -2.8800 -0.2810 2.2590 O.3 1 UNL1 -0.3865 39 C -1.5740 -1.2770 0.4860 C.3 1 UNL1 0.1074 40 O -1.6490 -2.1570 -0.6370 O.3 1 UNL1 -0.3868 41 C -0.5770 -1.8330 1.5050 C.3 1 UNL1 0.0875 42 O 0.7340 -1.8330 0.9360 O.3 1 UNL1 -0.2837 43 P 2.0350 -2.3530 1.7300 P.3 1 UNL1 0.4835 44 O 1.8020 -3.7350 2.2050 O.2 1 UNL1 -0.2269 45 O 2.3130 -1.3920 2.9920 O.3 1 UNL1 -0.3022 46 O 3.3090 -2.3300 0.7470 O.3 1 UNL1 -0.1861 47 P 4.7420 -3.0650 0.7560 P.3 1 UNL1 0.4835 48 O 4.5770 -4.5700 0.2080 O.3 1 UNL1 -0.3022 49 O 5.2710 -3.0980 2.1380 O.2 1 UNL1 -0.2269 50 O 5.7640 -2.2580 -0.1910 O.3 1 UNL1 -0.2837 51 C 7.1470 -2.5990 -0.3120 C.3 1 UNL1 0.0879 52 C 7.8260 -1.6350 -1.2870 C.3 1 UNL1 0.1134 53 O 7.8430 -0.3090 -0.7320 O.3 1 UNL1 -0.3456 54 C 9.2910 -2.0590 -1.5070 C.3 1 UNL1 0.1135 55 O 9.5250 -2.3530 -2.8860 O.3 1 UNL1 -0.3864 56 C 10.1130 -0.8220 -1.0710 C.3 1 UNL1 0.1285 57 O 11.2050 -0.5940 -1.9640 O.3 1 UNL1 -0.3847 58 C 9.0670 0.3170 -1.1740 C.3 1 UNL1 0.1667 59 N 9.4260 1.4290 -0.2900 N.ar 1 UNL1 -0.2855 60 N 9.4910 2.7160 1.4710 N.ar 1 UNL1 -0.2306 61 C 11.7600 3.8790 -1.6280 C.ar 1 UNL1 0.1205 62 N 11.2040 5.2660 1.6200 N.pl3 1 UNL1 -0.3413 63 H 8.2730 0.9880 1.4960 H 1 UNL1 0.1030 64 H -5.7700 4.8060 -1.8170 H 1 UNL1 0.1614 65 H -8.0560 3.7350 0.8710 H 1 UNL1 0.0424 66 H -7.5140 3.1510 3.0710 H 1 UNL1 0.0620 67 H -7.5010 1.5480 4.9390 H 1 UNL1 0.0618 68 H -8.3560 -0.7370 4.6070 H 1 UNL1 0.0618 69 H -9.2230 -1.4190 2.4050 H 1 UNL1 0.0618 70 H -9.2440 0.1870 0.5390 H 1 UNL1 0.0620 71 H -10.5870 3.4240 0.1660 H 1 UNL1 0.0591 72 H -10.5520 1.7920 -1.8420 H 1 UNL1 0.0781 73 H -9.8640 -0.2900 -2.9030 H 1 UNL1 0.0640 74 H -9.1460 -2.7530 -4.6710 H 1 UNL1 0.0278 75 H -9.5110 -3.9170 -3.3750 H 1 UNL1 0.0278 76 H -10.5620 -2.5030 -3.6230 H 1 UNL1 0.0278 77 H -6.5880 -4.1490 -3.2430 H 1 UNL1 0.0278 78 H -6.7730 -4.5370 -1.5160 H 1 UNL1 0.0278 79 H -8.1760 -4.6410 -2.6070 H 1 UNL1 0.0278 80 H -5.9400 -2.3910 -0.7630 H 1 UNL1 0.0661 81 H -5.2550 0.0970 1.6830 H 1 UNL1 0.0757 82 H -5.7080 -1.4840 1.0040 H 1 UNL1 0.0757 83 H -3.6220 0.3800 -0.2130 H 1 UNL1 0.0658 84 H -4.3230 -2.3790 -0.7860 H 1 UNL1 0.2101 85 H -3.2840 -2.1460 1.4670 H 1 UNL1 0.0647 86 H -2.5920 0.6160 2.0380 H 1 UNL1 0.2100 87 H -1.2440 -0.2920 0.1550 H 1 UNL1 0.0643 88 H -1.9360 -3.0530 -0.4160 H 1 UNL1 0.2100 89 H -0.5850 -1.2100 2.3990 H 1 UNL1 0.0592 90 H -0.8580 -2.8520 1.7690 H 1 UNL1 0.0592 91 H 2.4740 -0.4680 2.7550 H 1 UNL1 0.2220 92 H 4.2340 -4.6240 -0.6940 H 1 UNL1 0.2220 93 H 7.6260 -2.5250 0.6640 H 1 UNL1 0.0592 94 H 7.2380 -3.6180 -0.6860 H 1 UNL1 0.0592 95 H 7.2920 -1.6320 -2.2370 H 1 UNL1 0.0647 96 H 9.5360 -2.9210 -0.8870 H 1 UNL1 0.0647 97 H 10.4320 -2.6250 -3.0820 H 1 UNL1 0.2100 98 H 10.4680 -0.9330 -0.0460 H 1 UNL1 0.0665 99 H 11.8410 -1.3210 -2.0020 H 1 UNL1 0.2101 100 H 8.9730 0.6590 -2.2040 H 1 UNL1 0.0866 101 H 12.3430 4.1230 -2.5030 H 1 UNL1 0.1048 102 H 10.6910 5.0690 2.4190 H 1 UNL1 0.1438 103 H 11.7700 6.0530 1.5880 H 1 UNL1 0.1438 @BOND 1 28 27 1 2 27 26 ar 3 27 29 ar 4 26 25 ar 5 23 22 2 6 23 24 1 7 22 15 1 8 30 29 1 9 29 31 ar 10 25 24 1 11 25 32 ar 12 24 14 1 13 7 8 2 14 15 14 1 15 15 16 1 16 31 32 ar 17 32 33 1 18 14 8 1 19 14 13 1 20 8 9 am 21 16 17 ar 22 16 21 ar 23 17 18 ar 24 21 20 ar 25 33 13 1 26 33 34 1 27 13 12 2 28 9 10 am 29 18 19 ar 30 20 19 ar 31 36 35 1 32 34 35 1 33 12 10 1 34 10 11 2 35 35 37 1 36 57 56 1 37 37 38 1 38 37 39 1 39 40 39 1 40 49 47 2 41 56 54 1 42 56 58 1 43 39 41 1 44 4 60 ar 45 4 59 ar 46 48 47 1 47 54 55 1 48 54 52 1 49 60 2 ar 50 47 50 1 51 47 46 1 52 59 58 1 53 59 1 ar 54 41 42 1 55 58 53 1 56 2 1 ar 57 2 3 ar 58 62 3 1 59 1 6 ar 60 3 5 ar 61 50 51 1 62 46 43 1 63 42 43 1 64 52 53 1 65 52 51 1 66 6 61 ar 67 5 61 ar 68 43 44 2 69 43 45 1 70 4 63 1 71 9 64 1 72 15 65 1 73 17 66 1 74 18 67 1 75 19 68 1 76 20 69 1 77 21 70 1 78 22 71 1 79 23 72 1 80 26 73 1 81 28 74 1 82 28 75 1 83 28 76 1 84 30 77 1 85 30 78 1 86 30 79 1 87 31 80 1 88 34 81 1 89 34 82 1 90 35 83 1 91 36 84 1 92 37 85 1 93 38 86 1 94 39 87 1 95 40 88 1 96 41 89 1 97 41 90 1 98 45 91 1 99 48 92 1 100 51 93 1 101 51 94 1 102 52 95 1 103 54 96 1 104 55 97 1 105 56 98 1 106 57 99 1 107 58 100 1 108 61 101 1 109 62 102 1 110 62 103 1