22168460 -OEChem-04182404423D 37 38 0 0 0 0 0 0 0999 V2000 -1.6295 -2.6264 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 2.6629 0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 2.0348 -1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 -0.1578 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 2.3186 0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -2.3434 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -2.0527 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 -1.1826 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -0.9618 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -1.5311 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -0.5191 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 0.3631 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -1.2769 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 1.3729 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 -0.2670 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 -0.8113 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 0.7239 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 1.0578 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 0.1393 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 1.6747 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 1.3823 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.2285 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 -2.6079 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -2.9758 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -1.8031 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -0.9036 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -0.3301 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.6082 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -2.3050 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 -0.5265 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.7767 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 0.9973 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 2.6395 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 2.6908 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 1.6313 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 -1.0599 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 3.1148 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 34 1 0 0 0 0 3 18 1 0 0 0 0 3 35 1 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 21 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 M END > 22168460 > 0.8 > 6 104 50 86 191 200 102 247 62 269 4 124 81 109 172 259 190 25 266 89 150 245 49 278 36 43 261 107 37 187 218 67 248 65 123 241 41 143 57 254 219 279 255 97 209 30 99 268 29 139 116 257 14 31 121 235 287 8 28 286 280 141 242 158 295 127 264 120 274 113 222 27 64 77 230 140 114 78 276 79 236 196 289 26 103 281 119 183 1 70 239 290 227 133 42 244 201 58 180 66 284 206 87 296 126 210 115 192 277 80 85 253 198 130 69 9 188 3 258 186 10 146 74 256 283 19 297 263 179 288 2 233 199 106 16 166 202 110 157 148 100 125 48 170 144 24 45 15 291 145 215 96 185 246 136 35 11 129 108 84 90 213 44 175 181 182 168 47 117 91 173 272 112 167 193 7 56 98 271 160 34 33 12 151 95 195 282 101 216 111 63 208 226 207 46 265 152 18 217 142 128 273 94 38 17 177 147 232 270 292 240 52 229 40 228 197 54 53 137 159 231 83 21 39 71 132 267 194 293 92 171 20 51 13 23 252 118 61 250 234 155 285 163 82 243 294 149 154 174 55 105 32 164 214 138 165 5 156 161 262 225 260 220 212 221 169 251 93 237 88 72 205 22 162 275 223 153 176 75 184 134 178 73 131 249 189 224 76 135 211 59 122 204 238 68 60 203 > 30 1 -0.57 10 0.42 11 0.09 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 20 -0.15 21 0.08 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.45 36 0.45 37 0.45 4 -0.53 5 -0.53 7 0.14 8 0.06 9 -0.14 > 5 > 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 6 11 16 17 19 20 21 rings 6 9 12 13 14 15 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 396 > 0152438C00000006 > 50.3863 > 35.531 > 10498660 4 18338233872776355426 10670039 82 18410859819894877564 10906281 52 18200878367157703775 12892183 10 11746926616803148654 13878862 14 17825081758786303077 1420 369 9727633908050233978 14251751 18 8718830864279074086 14251764 75 18337685186193630888 14528608 73 18411414003830278863 14774955 27 18187081754168680807 14840074 17 17894919524747493429 14848178 5 10231752258359949185 14848178 96 18334294301281758540 14863182 85 9727626229408247586 14931854 50 18343027687845145028 15142526 21 17967254234280506274 15183329 4 18270691874768839414 15210252 30 18187370965131208108 15342168 16 17967532402111462054 17868525 174 17173471486900314698 17959699 21 18411419513988599938 18608769 82 18193001645148080803 1979834 28 12468637183961630681 20567600 9 18339085882634452258 21315764 119 16343147905132399261 21864079 5 18337949095033253714 221357 26 18131070437263998864 22224240 67 9294703383069877150 22289505 5 18343588434796256860 23227448 37 18341328993592466119 23366157 5 17908706125340210479 23402655 69 18411985788879685070 23559900 14 17844242930517683407 245318 6 17750533925293434724 2637199 183 18410297991059841266 3004659 81 18341613664583988130 316301 35 9294474697335695868 3472631 163 18410578383219172271 474 4 17967534592470708842 5048184 11 18335985345695990704 5104073 3 17822010904071866874 53794403 172 18118688948393231484 543358 83 18411419471439788802 6034566 193 17315657337070176388 633830 44 18335136484044231526 7808743 9 17969789777335730564 > 402.82 13.83 2.74 1.03 5.19 0.2 0.04 7.8 3.89 -1 -0.29 -0.68 0.02 -1.1 > 860.036 > 222.9 > 2 5 10 $$$$