@MOLECULE ***** 102 106 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.8730 2.1800 -0.9070 C.ar 1 UNL1 -0.0427 2 C 15.0660 2.8370 -0.5720 C.ar 1 UNL1 -0.0172 3 C 15.8330 3.4970 -1.5490 C.ar 1 UNL1 -0.0540 4 C 16.9850 4.1250 -1.1900 C.ar 1 UNL1 -0.0612 5 C 17.4190 4.1250 0.1340 C.ar 1 UNL1 -0.0612 6 C 16.7040 3.4970 1.1070 C.ar 1 UNL1 -0.0540 7 C 15.5080 2.8370 0.7760 C.ar 1 UNL1 -0.0178 8 C 14.7470 2.1790 1.7590 C.ar 1 UNL1 -0.0533 9 C 13.5950 1.5470 1.4160 C.ar 1 UNL1 -0.0498 10 C 13.1450 1.5420 0.0830 C.ar 1 UNL1 0.0290 11 C 11.8870 0.8480 -0.2630 C.2 1 UNL1 0.2197 12 O 11.4950 0.8390 -1.4140 O.2 1 UNL1 -0.2797 13 S 10.9560 0.0340 0.9920 S.3 1 UNL1 -0.0815 14 C 9.5820 -0.6030 0.0010 C.3 1 UNL1 0.0168 15 C 8.6140 -1.3690 0.9040 C.3 1 UNL1 0.0210 16 N 7.5010 -1.8840 0.1010 N.am 1 UNL1 -0.3145 17 C 6.5200 -2.5960 0.6890 C.2 1 UNL1 0.2145 18 O 6.5570 -2.8110 1.8820 O.2 1 UNL1 -0.2758 19 C 5.3750 -3.1260 -0.1360 C.3 1 UNL1 0.0395 20 C 4.4070 -3.8930 0.7670 C.3 1 UNL1 0.0199 21 N 3.2950 -4.4080 -0.0350 N.am 1 UNL1 -0.3127 22 C 2.3130 -5.1200 0.5520 C.2 1 UNL1 0.2423 23 O 2.3970 -5.4140 1.7260 O.2 1 UNL1 -0.2730 24 C 1.1120 -5.5510 -0.2490 C.3 1 UNL1 0.1380 25 O 1.3630 -5.3330 -1.6390 O.3 1 UNL1 -0.3820 26 C -0.1080 -4.7350 0.1830 C.3 1 UNL1 0.0235 27 C -0.4680 -5.0810 1.6290 C.3 1 UNL1 -0.0549 28 C 0.2130 -3.2430 0.0800 C.3 1 UNL1 -0.0549 29 C -1.2920 -5.0660 -0.7290 C.3 1 UNL1 0.0670 30 O -2.4310 -4.3040 -0.3260 O.3 1 UNL1 -0.2857 31 P -3.8570 -4.4000 -1.0670 P.3 1 UNL1 0.4834 32 O -3.6820 -4.1290 -2.5120 O.2 1 UNL1 -0.2269 33 O -4.4670 -5.8770 -0.8690 O.3 1 UNL1 -0.3022 34 O -4.8650 -3.3150 -0.4360 O.3 1 UNL1 -0.1861 35 P -6.2770 -2.6960 -0.9000 P.3 1 UNL1 0.4835 36 O -6.2550 -2.4580 -2.3610 O.2 1 UNL1 -0.2269 37 O -7.4590 -3.7300 -0.5430 O.3 1 UNL1 -0.3022 38 O -6.5310 -1.3040 -0.1330 O.3 1 UNL1 -0.2837 39 C -7.6500 -0.4580 -0.4060 C.3 1 UNL1 0.0879 40 C -7.5880 0.7770 0.4950 C.3 1 UNL1 0.1142 41 O -6.4540 1.5860 0.1380 O.3 1 UNL1 -0.3456 42 C -8.8500 1.6380 0.2930 C.3 1 UNL1 0.1283 43 O -9.5710 1.7630 1.5200 O.3 1 UNL1 -0.2780 44 P -11.0900 1.2600 1.7000 P.3 1 UNL1 0.4728 45 O -11.6240 1.6760 3.1600 O.3 1 UNL1 -0.3026 46 O -11.9430 1.8860 0.6650 O.2 1 UNL1 -0.2275 47 O -11.1470 -0.3420 1.5440 O.3 1 UNL1 -0.3026 48 C -8.3030 3.0130 -0.1610 C.3 1 UNL1 0.1294 49 O -9.0220 4.0800 0.4610 O.3 1 UNL1 -0.3846 50 C -6.8350 2.9620 0.3470 C.3 1 UNL1 0.1667 51 N -5.9860 3.8600 -0.4390 N.ar 1 UNL1 -0.2855 52 C -5.2330 3.5150 -1.5220 C.ar 1 UNL1 0.1004 53 N -4.6080 4.5610 -1.9800 N.ar 1 UNL1 -0.2306 54 C -4.9190 5.6400 -1.2220 C.ar 1 UNL1 0.1473 55 C -5.8070 5.2030 -0.2240 C.ar 1 UNL1 0.1674 56 N -6.2710 6.0830 0.6570 N.ar 1 UNL1 -0.2159 57 C -5.9020 7.3450 0.6030 C.ar 1 UNL1 0.1205 58 N -5.0670 7.8010 -0.3130 N.ar 1 UNL1 -0.2188 59 C -4.5560 6.9970 -1.2400 C.ar 1 UNL1 0.1472 60 N -3.6850 7.4850 -2.1980 N.pl3 1 UNL1 -0.3413 61 H 13.5230 2.1760 -1.9290 H 1 UNL1 0.0631 62 H 15.5080 3.5040 -2.5790 H 1 UNL1 0.0624 63 H 17.5720 4.6300 -1.9430 H 1 UNL1 0.0618 64 H 18.3380 4.6310 0.3930 H 1 UNL1 0.0618 65 H 17.0540 3.5050 2.1290 H 1 UNL1 0.0624 66 H 15.0780 2.1760 2.7870 H 1 UNL1 0.0624 67 H 13.0160 1.0440 2.1760 H 1 UNL1 0.0625 68 H 9.0580 0.2290 -0.4700 H 1 UNL1 0.0396 69 H 9.9680 -1.2710 -0.7680 H 1 UNL1 0.0396 70 H 9.1370 -2.2010 1.3750 H 1 UNL1 0.0470 71 H 8.2270 -0.7000 1.6730 H 1 UNL1 0.0470 72 H 7.4710 -1.7130 -0.8530 H 1 UNL1 0.1487 73 H 4.8520 -2.2950 -0.6070 H 1 UNL1 0.0374 74 H 5.7610 -3.7950 -0.9050 H 1 UNL1 0.0374 75 H 4.9310 -4.7250 1.2380 H 1 UNL1 0.0467 76 H 4.0210 -3.2240 1.5360 H 1 UNL1 0.0467 77 H 3.2650 -4.2360 -0.9900 H 1 UNL1 0.1488 78 H 0.9200 -6.6100 -0.0760 H 1 UNL1 0.0696 79 H 1.5420 -4.4110 -1.8660 H 1 UNL1 0.2105 80 H 0.3440 -4.7740 2.2890 H 1 UNL1 0.0237 81 H -1.3820 -4.5590 1.9110 H 1 UNL1 0.0237 82 H -0.6210 -6.1560 1.7190 H 1 UNL1 0.0237 83 H 0.4690 -2.9970 -0.9510 H 1 UNL1 0.0237 84 H -0.6560 -2.6620 0.3870 H 1 UNL1 0.0237 85 H 1.0560 -3.0070 0.7300 H 1 UNL1 0.0237 86 H -1.0360 -4.8190 -1.7600 H 1 UNL1 0.0572 87 H -1.5210 -6.1290 -0.6560 H 1 UNL1 0.0572 88 H -4.6080 -6.1230 0.0560 H 1 UNL1 0.2220 89 H -7.5320 -3.9320 0.4000 H 1 UNL1 0.2220 90 H -7.6250 -0.1470 -1.4510 H 1 UNL1 0.0592 91 H -8.5740 -1.0030 -0.2110 H 1 UNL1 0.0592 92 H -7.5110 0.4710 1.5380 H 1 UNL1 0.0647 93 H -9.4860 1.2060 -0.4800 H 1 UNL1 0.0656 94 H -12.5350 1.4040 3.3390 H 1 UNL1 0.2220 95 H -10.6090 -0.8190 2.1910 H 1 UNL1 0.2220 96 H -8.3360 3.1050 -1.2470 H 1 UNL1 0.0666 97 H -8.6590 4.9570 0.2780 H 1 UNL1 0.2101 98 H -6.7870 3.2160 1.4060 H 1 UNL1 0.0866 99 H -5.1650 2.5210 -1.9380 H 1 UNL1 0.1030 100 H -6.2980 8.0340 1.3340 H 1 UNL1 0.1048 101 H -3.3170 6.8870 -2.8680 H 1 UNL1 0.1438 102 H -3.4420 8.4240 -2.2000 H 1 UNL1 0.1438 @BOND 1 13 14 1 2 13 11 1 3 14 15 1 4 3 4 ar 5 3 2 ar 6 1 2 ar 7 1 10 ar 8 11 12 2 9 11 10 1 10 4 5 ar 11 2 7 ar 12 10 9 ar 13 18 17 2 14 5 6 ar 15 7 6 ar 16 7 8 ar 17 9 8 ar 18 17 19 1 19 17 16 am 20 15 16 1 21 23 22 2 22 19 20 1 23 28 26 1 24 20 21 1 25 22 21 am 26 22 24 1 27 27 26 1 28 26 24 1 29 26 29 1 30 24 25 1 31 30 29 1 32 30 31 1 33 32 31 2 34 49 48 1 35 33 31 1 36 31 34 1 37 60 59 1 38 48 50 1 39 48 42 1 40 59 54 ar 41 59 58 ar 42 53 54 ar 43 53 52 ar 44 54 55 ar 45 58 57 ar 46 52 51 ar 47 46 44 2 48 51 55 ar 49 51 50 1 50 55 56 ar 51 57 56 ar 52 50 41 1 53 43 42 1 54 43 44 1 55 34 35 1 56 42 40 1 57 47 44 1 58 44 45 1 59 36 35 2 60 41 40 1 61 35 38 1 62 35 37 1 63 40 39 1 64 38 39 1 65 1 61 1 66 3 62 1 67 4 63 1 68 5 64 1 69 6 65 1 70 8 66 1 71 9 67 1 72 14 68 1 73 14 69 1 74 15 70 1 75 15 71 1 76 16 72 1 77 19 73 1 78 19 74 1 79 20 75 1 80 20 76 1 81 21 77 1 82 24 78 1 83 25 79 1 84 27 80 1 85 27 81 1 86 27 82 1 87 28 83 1 88 28 84 1 89 28 85 1 90 29 86 1 91 29 87 1 92 33 88 1 93 37 89 1 94 39 90 1 95 39 91 1 96 40 92 1 97 42 93 1 98 45 94 1 99 47 95 1 100 48 96 1 101 49 97 1 102 50 98 1 103 52 99 1 104 57 100 1 105 60 101 1 106 60 102 1