60256020 -OEChem-03282410543D 57 59 0 0 0 0 0 0 0999 V2000 3.4537 -1.5875 -1.3080 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -2.4155 -0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.5597 -2.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -2.6159 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 0.0181 -0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 2.5812 0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -1.8622 -0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 1.3560 0.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 0.1722 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 1.0225 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 1.5954 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 2.4292 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 3.9395 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -2.0127 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 4.1313 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -1.7705 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -2.5899 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.1054 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.9252 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -2.6827 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 -1.7237 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -1.3048 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -2.1280 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -0.0163 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 1.1782 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5565 2.0168 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 3.1081 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 2.4273 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 3.3242 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 -0.0165 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 -0.5302 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.9392 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 0.8634 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 1.6534 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 1.7628 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 2.6333 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 3.1490 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 4.1909 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 4.6518 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 3.7585 2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 3.6515 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 5.2002 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -1.3182 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -2.7865 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -3.3744 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 -2.9708 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -1.4456 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 -0.9399 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3166 -2.6042 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 -2.1136 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1033 -1.1646 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9886 0.2254 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -0.1971 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6193 1.8382 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 3.7884 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 2.5506 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 4.1680 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 25 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 60256020 > 1.2 > 3 122 136 22 146 185 170 13 124 195 132 145 43 167 63 68 161 164 102 111 36 12 114 160 193 150 74 81 6 64 147 76 182 94 86 155 131 127 187 121 153 38 104 156 183 197 168 44 157 80 53 75 175 41 57 105 189 179 95 191 180 77 108 96 40 129 71 165 61 110 137 188 203 78 29 19 82 166 90 112 73 134 103 62 154 47 118 126 16 66 204 138 79 184 141 45 178 92 171 28 151 199 7 97 119 83 24 163 140 125 202 35 52 158 169 148 115 54 176 56 4 55 42 100 192 139 152 17 120 65 117 69 14 113 11 186 59 174 72 34 190 172 98 87 32 196 58 201 116 130 88 39 67 51 135 142 106 194 27 33 91 23 123 128 198 159 70 10 144 20 37 15 49 143 177 181 99 200 25 107 1 89 109 31 149 46 26 21 162 85 84 5 30 9 101 2 50 93 173 8 133 60 48 18 > 36 1 1.45 10 0.36 11 0.27 12 0.27 13 0.27 14 -0.01 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.65 20 -0.15 21 0.06 23 0.57 24 0.14 25 0.17 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.65 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.85 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.81 7 -0.55 8 -0.62 9 0.36 > 10.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 14 16 17 18 19 20 rings 6 5 6 9 10 11 12 rings 6 8 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03976F1400000003 > 54.7659 > 45.69 > 10439779 11 18120362160477524216 10842077 115 18118092849940378653 10864689 126 17976259036859223437 11331351 85 17396684398907345354 12925494 130 18191021193538357757 13561361 72 18260830414513058373 14251764 38 18335702788166118268 14739800 52 18261944202585661971 15475509 84 17175730944614516274 16067690 210 17895464951334710417 21315764 268 18411983546569244015 21388113 180 18270114755022320616 21475661 188 18410572890367404846 21734292 116 18409449211027362401 22393880 68 18336552594985690847 23516275 100 18122618620632269653 23559900 14 18127131870813127951 24941158 1 17489322862362990308 2838139 119 18200025295788550358 3298306 158 18411130338441944153 338550 245 18259709990473000196 376196 1 18199465640180566314 46194498 28 18059867167961297391 4742675 86 18192687129040567069 5047190 48 17833833050784087140 508180 173 18264505996349254178 508706 21 18261116270535148237 6086070 43 18339921489939411294 6176135 31 18265335199678477393 9543594 6 18261959552724794805 > 563.12 13.38 5.72 1.7 9.56 3.79 0.03 9.71 -0.29 -2.42 -1.57 -1.82 0.04 3.87 > 1160.552 > 323.1 > 2 5 10 $$$$