131751465 -OEChem-09042105323D 33 34 0 1 0 0 0 0 0999 V2000 2.0705 -1.4141 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -0.1370 -0.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 0.9478 -1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 1.5553 1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -0.3315 1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.4977 -1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -2.2555 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 0.2802 2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 2.2340 -0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 1.0045 -0.8261 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4210 1.1882 0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4840 -0.2847 -1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9104 -0.0961 1.3591 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0991 -1.3066 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 -1.0857 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -0.8825 -1.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4245 -1.0567 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 0.0655 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 1.0772 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 1.8675 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 1.9970 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -0.4632 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -0.0035 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -2.2302 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.2626 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -0.9137 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -2.1058 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 -1.5139 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 0.9109 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 1.7131 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 -1.1298 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -2.9005 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 1.2091 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 131751465 > 0.8 > 3 20 207 290 291 24 278 51 308 127 242 251 70 11 27 170 103 333 111 153 218 49 154 184 313 15 330 129 350 102 29 252 14 303 134 124 152 272 38 258 131 2 136 248 122 145 294 202 253 17 268 119 168 241 74 164 138 338 212 322 42 356 16 276 137 195 83 175 36 61 94 284 151 354 100 359 91 172 80 324 201 235 105 66 271 63 186 270 57 12 220 117 139 297 238 347 287 179 41 310 157 64 314 210 58 259 165 79 328 273 306 67 86 221 320 22 177 339 261 53 249 358 232 158 343 126 299 123 88 162 225 9 8 163 280 28 167 62 239 296 348 286 282 346 39 146 233 196 341 209 293 76 332 125 19 59 21 142 194 149 265 183 262 288 176 340 245 344 77 353 155 13 237 133 283 199 357 302 197 349 109 25 250 244 147 99 32 18 1 275 191 231 326 156 298 112 274 315 211 95 188 325 260 264 73 26 128 130 87 92 317 305 104 277 281 97 69 44 285 93 226 200 254 52 68 257 135 173 81 300 329 7 307 115 72 189 331 116 351 240 208 48 169 60 132 40 35 45 110 108 141 337 47 46 6 247 203 174 161 181 30 342 316 159 113 223 219 166 71 243 335 33 160 295 228 234 327 269 230 171 65 89 54 345 107 118 246 321 5 334 355 352 309 236 256 121 216 85 182 229 106 311 23 222 323 37 205 96 75 55 31 215 144 78 143 289 192 140 336 120 292 193 267 263 10 150 301 318 178 266 84 304 204 255 43 213 206 4 180 224 214 90 312 34 148 82 101 198 279 217 319 187 190 50 98 185 227 56 114 > 24 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 15 0.28 16 0.42 17 -0.06 18 0.09 19 0.71 2 -0.56 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.45 33 0.45 4 -0.68 5 -0.68 6 -0.43 7 -0.53 8 -0.53 9 -0.57 > 4.6 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 donor 1 8 donor 1 9 acceptor 5 6 16 17 18 19 rings 6 1 10 11 12 13 14 rings > 19 > 0 > 5 > 0 > 0 > 0 > 1 > 6 > 07DA5E2900000003 > 38.6898 > 66.023 > 10366900 7 18338239396030698171 12077114 3 18340758248363086205 12633257 1 18338529615724029691 128993 33 17988093303799490801 13296908 3 14779259817449718734 13693222 15 17749387130407353127 13693222 7 17131832092355574303 13764800 53 17703239493813594835 14289901 80 17822292447920741784 14386348 128 17917161570976822141 15238133 3 18338798905720862984 15775835 57 18201993326643347589 18186145 218 16702310061208754982 18219364 16 17489587887393007433 18981168 100 16845299387832110951 20361792 2 13912324590184133447 20442098 301 16950564410619549531 21731516 1 13551485760558386399 23493267 7 18338251391794981572 23557571 272 15769190869675370975 > 338.19 6.83 1.78 1.72 1.06 0.2 0.2 1.71 1.03 -0.79 0.06 -0.01 -0.08 0.11 > 710.532 > 187.9 > 2 5 10 $$$$