55963364 -OEChem-04252417113D 54 57 0 0 0 0 0 0 0999 V2000 3.0124 -3.2021 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 -1.9388 1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -1.5607 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 0.5310 0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 0.0761 1.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 0.5782 -0.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 -1.2348 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 0.0301 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -2.1486 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -2.0440 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -2.0996 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 -1.4558 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -1.7108 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 0.8188 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 1.8342 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -3.4299 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -3.3252 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 -1.3221 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 0.9323 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 -4.0182 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -0.9222 -2.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 0.3426 -2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 1.2295 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 2.1390 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 2.8216 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 3.4315 2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 4.1140 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 2.1356 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 4.4189 1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 2.3897 -2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6568 0.8505 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 1.7391 -2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.4726 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.6279 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -0.1867 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -2.6936 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 1.7975 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -4.0297 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -3.7997 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 1.8609 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 0.4495 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -5.0154 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 -1.2932 -3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 0.9542 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 0.5433 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 1.3785 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 2.6075 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 3.6689 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 4.8816 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 2.6380 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 5.4248 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 3.0934 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5671 0.3172 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 1.9216 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 45 1 0 0 0 0 6 23 1 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 33 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 55963364 > 1.2 > 1 83 18 81 153 15 94 50 48 8 63 142 113 37 20 117 67 134 73 49 139 125 116 127 129 53 38 91 62 26 121 122 109 128 135 107 133 130 68 137 34 4 140 147 61 46 54 84 126 21 41 112 74 149 47 99 51 70 60 77 150 79 10 136 115 90 25 111 100 97 40 16 144 80 154 44 39 7 131 71 98 95 65 56 52 92 157 22 155 58 33 6 76 19 119 28 66 36 72 114 124 85 24 156 123 88 64 57 31 75 78 151 103 105 55 132 145 82 17 148 89 14 138 141 32 43 27 120 59 42 110 69 152 12 96 104 106 93 118 29 87 86 35 102 3 23 108 143 146 45 101 11 5 158 9 13 2 30 > 52 1 -0.57 10 0.09 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 0.54 19 0.44 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.17 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 -0.15 31 0.16 32 -0.15 33 0.15 34 0.37 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 0.09 8 0.1 9 0.12 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 6 15 24 25 26 27 29 rings 6 6 23 28 30 31 32 rings 6 7 8 13 14 21 22 rings 6 9 10 12 16 17 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0355EEE400000001 > 112.9514 > 55.823 > 10556698 54 18050541003678062173 10653451 467 18130498730927965600 10838868 217 17913468402410898728 10842077 115 18055625363722754840 12047536 79 12902088861814834311 12166972 35 15985101886143136636 12717326 135 18261660585058631916 12769317 202 18263364698409629075 14347329 18 17967541163654439060 14428016 6 18341320142160734549 15001296 14 17463152458054530925 16067689 391 17553791476690784350 16992828 155 16252773963304681928 19053607 189 17532640244859155613 20764821 26 17905045846139642464 21133410 127 17829891288935466757 21968339 14 18268985402046174510 23559900 14 18271817859962942472 3918712 181 17894907421846372589 4015057 19 17989494034532245705 4371632 12 17701242858123127185 508706 21 18261677098653698259 550186 83 16226046660856749108 6086070 43 18343019995437391790 86090 222 18337095818186626237 9982175 69 18051669321466661037 > 626.88 14.95 5.69 2.89 17.53 1.06 1.05 7.9 11.92 -2.67 -3.93 -1.28 1.41 6.82 > 1368.318 > 336.7 > 2 5 10 $$$$