53319048 -OEChem-04182423093D 79 82 0 0 0 0 0 0 0999 V2000 -0.5859 2.7664 1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 4.6974 -0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -2.0055 -1.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 1.9592 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.9262 0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 0.3308 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -0.0081 -2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 1.1891 -3.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 2.4135 -2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 2.8056 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 1.6414 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -0.6858 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -5.1504 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 -4.2179 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -0.3828 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 -4.6410 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -2.8107 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -5.6423 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 -5.1530 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 0.9717 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -3.8317 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8943 -3.3297 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -1.3899 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 1.2756 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 -2.0483 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 -1.0592 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 0.2761 2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 0.2906 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 1.4627 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 1.5796 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 2.4312 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 2.6648 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 3.5166 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 3.6334 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 1.7341 2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 5.6426 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -0.3863 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -0.7925 -3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 0.9432 -3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 1.4129 -3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 3.2533 -3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 2.1909 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 3.2450 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 3.5741 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -6.1351 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -5.2904 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -4.6609 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -4.1650 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -3.6933 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 -4.4506 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -2.8609 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -2.3386 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -2.2247 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -6.6085 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -5.8109 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -5.0316 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -5.9165 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -3.9640 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 -3.0564 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 -4.1079 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 -3.1667 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -2.4437 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 2.3144 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 -2.2362 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 -1.8112 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -1.8394 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 0.5444 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 -0.7858 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7287 0.1527 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 0.5261 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 0.7959 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4163 2.3507 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 4.2293 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 1.7083 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 1.9752 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 0.7618 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 6.4201 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 6.1368 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 5.1902 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 35 1 0 0 0 0 2 34 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 11 2 0 0 0 0 4 20 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 5 68 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 24 27 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 53319048 > 1.6 > 1 16 130 147 79 123 61 3 160 165 65 38 83 166 81 11 145 149 108 131 119 69 63 74 22 39 114 2 32 122 6 118 143 99 139 134 157 126 170 125 72 29 113 12 5 150 155 138 112 71 10 88 163 167 153 107 96 95 7 86 23 174 85 159 60 168 144 48 21 176 152 127 136 100 141 104 140 129 132 51 46 124 82 111 103 137 76 92 17 133 117 102 172 34 106 30 91 97 142 58 148 116 164 42 171 64 9 90 75 15 25 158 128 50 73 40 175 109 36 35 62 162 161 4 94 8 49 77 135 27 56 59 84 110 44 55 115 121 19 20 87 120 31 14 156 89 26 52 47 18 33 146 80 68 13 66 24 169 98 37 93 67 154 53 41 101 43 57 173 28 70 105 45 54 78 151 > 35 1 -0.36 10 0.14 11 0.17 12 0.1 17 0.37 2 -0.36 20 0.31 23 -0.15 24 -0.15 25 0.27 26 -0.15 27 -0.15 28 0.41 29 -0.14 3 -0.87 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.08 35 0.28 36 0.28 4 -0.62 5 -0.9 53 0.4 6 -0.14 62 0.15 63 0.15 66 0.15 67 0.15 68 0.36 7 0.14 71 0.15 72 0.15 73 0.15 > 15.8 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 15 20 23 24 26 27 rings 6 29 30 31 32 33 34 rings 6 4 6 11 12 15 20 rings 6 6 7 8 9 10 11 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032D958800000001 > 105.1658 > 55.881 > 10439779 11 17836930375166048319 10794284 68 17909271626809673796 10908659 184 18263378034942740043 14040221 299 18273218594906196426 144659 178 17978512262707415535 150020 26 17183385761883735377 15320291 9 18051415063697555827 15322535 138 18339922598151717667 15351339 4 16467843927092502839 15475509 84 18052243292368954362 16067690 210 18189889988613695571 20764821 26 17692818498820889075 22121540 332 17987811829619645494 354706 109 18050260610452010209 4394409 98 18262222371196807159 4403749 210 18266158592617633808 45266715 3 17542201490399744005 50080093 196 14741268817340929806 6176135 31 18340216210974584395 653340 110 18412825789318853563 9961470 85 18195247711860731951 9982175 69 17972871472247461983 > 714.18 11.39 9.03 2.35 1.51 6.95 0.69 2.15 -7.39 -10.94 2.64 2.53 -1.56 -0.09 > 1494.336 > 403.3 > 2 5 10 $$$$