3428267 -OEChem-03282408223D 54 56 0 0 0 0 0 0 0999 V2000 -1.9689 -0.9920 2.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 -0.3423 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -2.2326 -2.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.3454 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 -2.4569 -0.3441 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -0.0179 -0.6242 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -2.8536 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -3.1430 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -1.3920 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -0.5318 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 -0.9037 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -2.0541 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -1.3751 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 0.8167 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 0.4447 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 1.3049 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 -2.1568 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 -1.6679 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -2.4073 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 0.7618 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -0.2344 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 2.2155 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 -1.4764 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -0.0437 3.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 1.1276 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 3.1407 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 2.6550 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 4.5052 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 4.0195 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 4.9446 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -3.4413 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -3.2073 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -4.2151 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -2.8655 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -2.3344 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1446 -1.5625 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 1.5438 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 0.8252 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 2.3550 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 -3.2304 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 0.4213 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 -3.4828 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -1.6875 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 0.7382 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 0.3663 3.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -0.5816 3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4831 1.7277 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 1.6199 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 1.1162 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 2.8179 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 1.9696 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 5.2257 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 4.3617 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 6.0069 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 12 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 3 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 3428267 > 1 > 1 145 23 48 126 197 142 194 114 206 210 104 17 45 153 138 222 123 125 181 66 62 137 118 82 188 37 220 154 106 56 183 211 33 122 172 54 144 121 216 169 167 28 92 78 207 102 57 135 88 150 160 85 141 187 196 178 58 140 112 115 61 16 186 200 60 117 136 165 218 195 164 212 19 113 71 52 223 13 90 47 64 129 175 162 193 184 143 182 72 76 43 25 151 63 201 29 170 55 34 119 166 180 42 158 91 208 38 148 81 192 74 149 67 176 214 68 152 174 69 12 225 70 75 190 179 124 221 51 96 120 128 227 156 173 24 44 217 77 157 199 59 198 202 130 219 226 159 80 213 147 73 101 53 15 31 168 50 155 127 10 2 204 27 107 215 205 103 132 191 9 94 133 189 14 97 30 131 79 8 99 40 89 95 98 41 93 46 3 177 209 111 49 65 5 36 109 100 18 134 26 11 7 6 87 110 171 32 22 84 224 21 108 139 146 203 35 20 185 105 83 86 163 39 4 161 116 > 44 1 -0.36 10 0.08 11 -0.15 12 0.62 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.11 18 0.09 19 -0.15 2 -0.28 20 0.54 21 -0.04 22 0.09 23 -0.15 24 0.28 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 18 19 21 23 rings 6 22 26 27 28 29 30 rings 6 9 10 11 14 15 16 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 00344FAB00000001 > 81.3832 > 45.674 > 10006869 2 18120921820248626070 10675989 125 16603485638615246773 10930396 42 18119217676668737272 11646440 116 18042423347751983505 12107698 1 18188769436779022418 12160290 23 17467945989380775765 12166972 35 18200306744990507303 12788726 201 18042683897494995082 13965767 371 17623321293321946403 14784336 7 16039690809238852214 14790565 3 17759808443919683892 15463212 79 16972239345616174857 17492 89 18047753986224271347 17980427 23 18060144241128694359 20600515 1 18271819990219144207 20739085 24 17974559505869234364 21033648 29 17703780431696193067 2132832 1 17984685977653668223 23559900 14 18338789148050610185 3380486 145 18336273383177040441 3493558 16 18059861678971650152 392239 28 18337106740361578986 4409770 3 18044646508359832837 469060 322 17985798519953283038 6004065 56 18340759369972140517 653340 110 17978511936010430105 7226269 152 17822295613306305721 81228 2 17540568741190893885 9777508 108 17762902061232729980 9981440 41 17549516545632568066 > 583.95 9.73 5.49 1.78 7.03 7.15 0.61 -5.42 3.73 0.62 -1.67 -0.86 -0.26 0.18 > 1253.996 > 320.2 > 2 5 10 $$$$