60159450 -OEChem-04232420083D 49 52 0 0 0 0 0 0 0999 V2000 -0.6482 2.6034 1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.2460 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 1.5465 0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 0.8424 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 1.5492 -0.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8681 0.7549 -1.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -0.4157 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 1.2203 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 0.6209 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 2.2297 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -0.4257 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 1.8162 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 1.0822 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -0.3129 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 1.4774 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 -1.2153 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -0.9897 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 0.5268 -2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -1.8922 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -0.4296 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -1.7792 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7069 -0.4636 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 -1.5152 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4622 -1.6423 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -2.6850 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 -2.7496 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -1.0967 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 -1.0152 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 1.7625 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 0.6922 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 0.1114 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 1.2233 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 2.8545 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 2.8936 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 0.0032 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 1.3280 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 1.1735 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 2.5583 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 -1.3215 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3974 -0.9137 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 0.0769 -2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 1.5390 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0210 0.6275 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3311 -2.5084 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9423 -2.3067 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 -1.4645 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3468 -1.7016 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 -3.5612 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -3.6738 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 60159450 > 0.8 > 1 277 216 166 156 141 199 82 131 193 288 201 271 104 266 163 278 69 127 97 285 129 106 60 204 218 78 224 184 236 265 133 72 112 282 25 186 292 257 67 114 254 51 73 101 35 139 100 258 105 194 262 99 225 126 179 281 58 268 151 255 226 239 183 214 295 76 231 22 219 7 111 28 223 177 38 213 202 217 43 240 124 232 102 289 160 158 207 144 134 154 263 79 205 152 287 275 269 209 94 75 299 8 33 274 227 64 46 221 9 190 125 241 150 181 243 39 164 83 291 56 132 89 198 248 135 260 52 130 95 162 182 87 187 155 270 77 20 55 230 54 31 109 115 280 128 37 42 49 68 256 85 123 6 86 110 296 29 276 188 297 53 32 251 66 175 23 180 228 44 137 13 284 197 165 161 261 2 4 168 272 157 242 50 113 48 283 118 142 63 294 167 65 279 259 185 191 57 178 30 206 136 108 249 238 98 302 16 59 176 119 300 96 246 41 172 149 290 145 21 237 36 11 252 3 286 173 273 245 170 250 138 293 14 235 247 210 122 103 211 19 88 91 121 70 215 267 24 229 148 195 153 34 234 40 208 200 15 203 80 12 212 107 81 47 143 189 90 62 18 147 159 116 192 253 298 222 120 92 264 27 196 140 233 26 171 244 146 84 17 169 10 117 61 45 71 301 74 93 5 174 220 > 34 1 -0.57 10 0.3 11 0.1 12 0.57 13 0.06 14 -0.14 15 0.26 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.66 39 0.15 4 0.31 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 6 -0.23 7 0.37 8 0.37 9 0.3 > 6.2 > 6 1 1 acceptor 1 2 cation 5 4 5 6 20 22 rings 6 11 14 16 17 19 21 rings 6 2 3 7 8 9 10 rings 6 20 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F5DA00000001 > 75.4802 > 30.552 > 10554248 39 11170177809279670320 10883706 89 12102746077189990004 11135609 99 18411978079492718038 11475781 23 13262402172474614882 11646440 116 16845853486385540474 11796584 16 18335981960982296984 12166972 35 18259988205659184429 13167372 99 10735877262260022462 1361 4 18123467452245618371 13690498 29 18113616798902150357 13761468 95 16445579452538569965 13782708 43 18339637945067408863 14123256 34 18130793364507245902 14251751 18 18408041835916786903 14849402 71 13398046752634508058 14931854 50 17968365828274141499 15183329 4 16732698346176098394 15274700 147 12839134369035082342 15352257 5 18407760334922839919 15510800 12 18202290186304118079 15530120 55 17169564106011912119 15684393 108 17750803327528681735 17138139 8 18186516622804670018 17627616 140 18114454562133259587 19841028 212 17843109562585905647 20028762 73 18060137643838031734 21033650 10 17385716964273653213 21196832 93 18116443720095390698 21223535 225 14779819417291882687 21307412 95 18262509425631999407 21623969 137 17632578245146203198 21756936 100 9799400110132698277 229767 8 17975701902883209123 23198884 109 16587743136149509007 23522609 53 18121815835024833412 23559900 14 18336538439254005217 249999 5 18057597875363305928 25122255 55 18342460365535388147 2748736 6 8502381000935147187 2838139 119 8214135227525840618 3004659 81 18113897165392157304 373842 8 18268709416032951934 4015057 19 17023202547077064052 439807 62 18260554459059764611 44249763 50 12613043849897745825 465052 167 18130790066552747852 4756326 101 14763247553650692259 484985 159 18341622525502219635 5104073 3 17917714616878578249 5219985 13 8214146252464783953 531348 171 17750229223608041293 559249 180 18410289191093429029 5718773 13 18200025283220582207 58902169 19 17313671451587579388 59682541 35 17988066865072626192 59682541 52 14923934618964504282 636775 8 18201450138847533134 6700243 42 17983325671580671020 7808743 9 9367342631015598113 8863177 126 18341048630859219795 > 504.29 21.04 2.76 1.38 0.36 0.4 -0.26 15.6 -4.04 2.32 0.97 -1.29 -0.18 -0.15 > 1084.601 > 277.3 > 2 5 10 $$$$