@MOLECULE ***** 126 129 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4560 -0.8490 0.8940 C.2 1 UNL1 0.3284 2 C 3.7580 -1.3690 0.3450 C.3 1 UNL1 0.1233 3 C 4.9190 -0.7340 1.1260 C.3 1 UNL1 -0.0238 4 C 6.2360 -1.2740 0.5600 C.3 1 UNL1 -0.0494 5 C 6.3540 -0.8550 -0.9070 C.3 1 UNL1 -0.0370 6 C 5.1950 -1.4640 -1.7050 C.3 1 UNL1 0.0159 7 C 2.9730 -0.4180 -1.7860 C.2 1 UNL1 0.2883 8 C 3.0040 -0.3520 -3.2770 C.2 1 UNL1 0.2760 9 C 2.0560 0.5840 -3.9950 C.3 1 UNL1 0.2402 10 C 2.7080 1.0770 -5.2870 C.3 1 UNL1 0.0206 11 C 1.7240 2.0140 -6.0040 C.3 1 UNL1 -0.0162 12 C 0.4100 1.2510 -6.2170 C.3 1 UNL1 0.0874 13 C -0.0980 0.7480 -4.8630 C.3 1 UNL1 0.1144 14 C -1.3980 -0.0380 -5.0850 C.3 1 UNL1 0.0872 15 C -2.1270 -0.2270 -3.7680 C.3 1 UNL1 -0.0212 16 C -3.2440 0.7550 -3.4720 C.3 1 UNL1 -0.0378 17 C -4.4320 -0.0060 -2.8680 C.3 1 UNL1 -0.0293 18 C -4.6820 0.4410 -1.4490 C.2 1 UNL1 -0.0756 19 C -4.5510 -0.4240 -0.4750 C.2 1 UNL1 -0.0746 20 C -4.7910 -0.0730 0.9630 C.3 1 UNL1 0.0393 21 C -4.1150 -1.0930 1.8510 C.2 1 UNL1 0.1429 22 C -2.6550 -0.9530 2.1990 C.3 1 UNL1 0.0328 23 C -2.0520 -2.3440 2.3880 C.3 1 UNL1 0.0681 24 C -0.7550 -2.5200 1.6210 C.3 1 UNL1 0.0236 25 C 0.2040 -1.3370 1.7510 C.3 1 UNL1 0.1288 26 C 0.5390 -1.0930 3.2000 C.2 1 UNL1 -0.0360 27 C 0.2930 0.0730 3.7420 C.2 1 UNL1 -0.0784 28 C 0.4750 0.2690 5.2250 C.3 1 UNL1 -0.0200 29 C 1.6400 1.2290 5.4730 C.3 1 UNL1 -0.0179 30 C 1.8250 1.4280 6.9790 C.3 1 UNL1 0.0847 31 C 0.5440 2.0150 7.5770 C.3 1 UNL1 0.0813 32 C -0.6200 1.0550 7.3280 C.3 1 UNL1 -0.0239 33 C -0.8050 0.8560 5.8230 C.3 1 UNL1 -0.0443 34 C 3.9860 1.8590 -4.9620 C.3 1 UNL1 -0.0570 35 C -3.7330 1.5160 -4.6980 C.3 1 UNL1 -0.0620 36 C -5.0820 1.8690 -1.1880 C.3 1 UNL1 -0.0438 37 C -6.2950 -0.1030 1.2590 C.3 1 UNL1 -0.0220 38 C -6.5370 0.3460 2.6770 C.2 1 UNL1 -0.0902 39 C -7.3580 1.3380 2.9180 C.2 1 UNL1 -0.1026 40 C -1.0620 -2.7490 0.1350 C.3 1 UNL1 -0.0564 41 C 1.1580 -2.1910 4.0260 C.3 1 UNL1 -0.0403 42 C -0.4330 1.9960 -8.2170 C.3 1 UNL1 0.0369 43 C -2.0960 -1.7880 -6.4160 C.3 1 UNL1 0.0369 44 C 3.4930 1.9550 8.4630 C.3 1 UNL1 0.0369 45 N 3.9260 -1.0440 -1.0790 N.am 1 UNL1 -0.2815 46 O 1.4240 -1.6840 1.0420 O.3 1 UNL1 -0.4553 47 O 2.3630 0.3140 1.2160 O.2 1 UNL1 -0.2487 48 O 2.0230 0.0910 -1.2200 O.2 1 UNL1 -0.2666 49 O 3.7520 -1.0380 -3.9210 O.2 1 UNL1 -0.2814 50 O 0.8570 -0.1260 -4.2780 O.3 1 UNL1 -0.3336 51 O 1.7770 1.7060 -3.1540 O.3 1 UNL1 -0.3583 52 O -0.5610 2.1220 -6.7990 O.3 1 UNL1 -0.3771 53 O -1.0270 -1.3430 -5.5790 O.3 1 UNL1 -0.3771 54 O -4.7530 -2.0240 2.2820 O.2 1 UNL1 -0.2967 55 O -1.8730 -2.6230 3.7750 O.3 1 UNL1 -0.3910 56 O 2.9130 2.3250 7.2110 O.3 1 UNL1 -0.3772 57 O 0.7170 2.2000 8.9830 O.3 1 UNL1 -0.3892 58 H 3.7980 -2.4520 0.4690 H 1 UNL1 0.0616 59 H 4.8890 0.3490 1.0040 H 1 UNL1 0.0288 60 H 4.8370 -0.9920 2.1780 H 1 UNL1 0.0288 61 H 7.0710 -0.8590 1.1250 H 1 UNL1 0.0266 62 H 6.2460 -2.3600 0.6330 H 1 UNL1 0.0266 63 H 6.3070 0.2330 -0.9780 H 1 UNL1 0.0280 64 H 7.3020 -1.2050 -1.3130 H 1 UNL1 0.0280 65 H 5.2560 -1.1060 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0.8110 5.0470 H 1 UNL1 0.0297 89 H 2.0380 0.4680 7.4490 H 1 UNL1 0.0622 90 H 0.3310 2.9750 7.1070 H 1 UNL1 0.0619 91 H -1.5320 1.4730 7.7540 H 1 UNL1 0.0291 92 H -0.4060 0.0950 7.7980 H 1 UNL1 0.0291 93 H -1.0180 1.8160 5.3530 H 1 UNL1 0.0272 94 H -1.6350 0.1720 5.6460 H 1 UNL1 0.0272 95 H 4.4320 2.2270 -5.8860 H 1 UNL1 0.0234 96 H 3.7410 2.7020 -4.3160 H 1 UNL1 0.0234 97 H 4.6930 1.2040 -4.4530 H 1 UNL1 0.0234 98 H -4.5310 2.1990 -4.4070 H 1 UNL1 0.0233 99 H -2.9070 2.0830 -5.1270 H 1 UNL1 0.0233 100 H -4.1110 0.8090 -5.4370 H 1 UNL1 0.0233 101 H -5.1340 2.0400 -0.1120 H 1 UNL1 0.0274 102 H -4.3440 2.5390 -1.6270 H 1 UNL1 0.0274 103 H -6.0580 2.0600 -1.6330 H 1 UNL1 0.0274 104 H -6.8140 0.5640 0.5720 H 1 UNL1 0.0317 105 H -6.6710 -1.1180 1.1310 H 1 UNL1 0.0317 106 H -6.0340 -0.1490 3.4940 H 1 UNL1 0.0567 107 H -7.5310 1.6610 3.9340 H 1 UNL1 0.0532 108 H -7.8610 1.8340 2.1010 H 1 UNL1 0.0532 109 H -1.6720 -3.6450 0.0230 H 1 UNL1 0.0234 110 H -1.6020 -1.8900 -0.2610 H 1 UNL1 0.0234 111 H -0.1280 -2.8750 -0.4130 H 1 UNL1 0.0234 112 H 1.4030 -1.8070 5.0160 H 1 UNL1 0.0276 113 H 0.4520 -3.0160 4.1210 H 1 UNL1 0.0276 114 H 2.0660 -2.5450 3.5380 H 1 UNL1 0.0276 115 H -1.1580 2.6450 -8.7070 H 1 UNL1 0.0524 116 H 0.5740 2.2840 -8.5170 H 1 UNL1 0.0524 117 H -0.6170 0.9620 -8.5080 H 1 UNL1 0.0524 118 H -1.8600 -2.7740 -6.8140 H 1 UNL1 0.0524 119 H -3.0160 -1.8420 -5.8330 H 1 UNL1 0.0524 120 H -2.2290 -1.0860 -7.2390 H 1 UNL1 0.0524 121 H 4.3320 2.6150 8.6840 H 1 UNL1 0.0524 122 H 2.7440 2.0430 9.2510 H 1 UNL1 0.0524 123 H 3.8450 0.9250 8.4110 H 1 UNL1 0.0524 124 H 2.6290 2.0980 -2.9190 H 1 UNL1 0.2132 125 H -2.7470 -2.5770 4.1850 H 1 UNL1 0.2098 126 H -0.1100 2.5710 9.3200 H 1 UNL1 0.2099 @BOND 1 1 2 1 2 1 46 1 3 1 47 2 4 2 3 1 5 2 45 1 6 2 58 1 7 3 4 1 8 3 59 1 9 3 60 1 10 4 5 1 11 4 61 1 12 4 62 1 13 5 6 1 14 5 63 1 15 5 64 1 16 6 45 1 17 6 65 1 18 6 66 1 19 7 8 1 20 7 45 am 21 7 48 2 22 8 9 1 23 8 49 2 24 9 10 1 25 9 50 1 26 9 51 1 27 10 11 1 28 10 34 1 29 10 67 1 30 11 12 1 31 11 68 1 32 11 69 1 33 12 13 1 34 12 52 1 35 12 70 1 36 13 14 1 37 13 50 1 38 13 71 1 39 14 15 1 40 14 53 1 41 14 72 1 42 15 16 1 43 15 73 1 44 15 74 1 45 16 17 1 46 16 35 1 47 16 75 1 48 17 18 1 49 17 76 1 50 17 77 1 51 18 19 2 52 18 36 1 53 19 20 1 54 19 78 1 55 20 21 1 56 20 37 1 57 20 79 1 58 21 22 1 59 21 54 2 60 22 23 1 61 22 80 1 62 22 81 1 63 23 24 1 64 23 55 1 65 23 82 1 66 24 25 1 67 24 40 1 68 24 83 1 69 25 26 1 70 25 46 1 71 25 84 1 72 26 27 2 73 26 41 1 74 27 28 1 75 27 85 1 76 28 29 1 77 28 33 1 78 28 86 1 79 29 30 1 80 29 87 1 81 29 88 1 82 30 31 1 83 30 56 1 84 30 89 1 85 31 32 1 86 31 57 1 87 31 90 1 88 32 33 1 89 32 91 1 90 32 92 1 91 33 93 1 92 33 94 1 93 34 95 1 94 34 96 1 95 34 97 1 96 35 98 1 97 35 99 1 98 35 100 1 99 36 101 1 100 36 102 1 101 36 103 1 102 37 38 1 103 37 104 1 104 37 105 1 105 38 39 2 106 38 106 1 107 39 107 1 108 39 108 1 109 40 109 1 110 40 110 1 111 40 111 1 112 41 112 1 113 41 113 1 114 41 114 1 115 42 52 1 116 42 115 1 117 42 116 1 118 42 117 1 119 43 53 1 120 43 118 1 121 43 119 1 122 43 120 1 123 44 56 1 124 44 121 1 125 44 122 1 126 44 123 1 127 51 124 1 128 55 125 1 129 57 126 1