14731723 -OEChem-10012104003D 33 34 0 1 0 0 0 0 0999 V2000 3.7057 -1.0773 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 -0.6521 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -0.0521 -1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 -2.5139 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -0.9039 -2.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -0.3336 0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6448 1.5613 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 2.5812 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 0.3651 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 0.6611 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 1.9615 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 -1.3114 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -1.4719 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.6063 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 -0.3636 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -0.0502 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 0.4441 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 0.7574 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4509 1.0046 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8398 2.0216 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 1.2269 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 3.2803 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 3.1706 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.3011 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 2.6148 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 -1.7236 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -1.9815 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -2.2468 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -0.2328 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 0.6451 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 1.1945 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 1.6336 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -0.6226 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 4 12 2 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 14731723 > 0.6 > 1 351 89 216 24 263 318 71 122 338 317 105 341 252 159 343 17 155 109 174 264 270 234 224 349 116 242 265 97 158 119 157 6 298 102 330 226 306 92 259 350 217 160 262 29 186 353 192 68 206 48 275 266 103 170 45 18 197 322 144 87 281 57 183 231 163 321 38 305 310 300 12 345 124 84 294 291 148 85 127 230 94 258 172 13 277 99 177 101 210 285 167 16 147 27 67 233 70 88 209 34 261 238 81 161 348 178 77 340 273 194 156 282 90 162 313 241 267 51 43 14 171 256 26 344 335 121 299 237 128 96 176 63 76 118 287 137 244 83 278 19 223 55 117 221 175 219 75 80 342 104 293 37 141 23 165 327 74 91 134 129 100 272 168 49 228 15 202 274 108 69 307 21 191 205 54 82 46 7 346 126 166 66 309 39 181 64 329 213 255 222 193 232 337 149 151 334 25 33 204 115 271 154 150 323 297 53 195 130 31 200 308 30 61 301 20 146 312 60 201 2 136 235 47 8 304 316 179 288 325 296 290 56 185 35 239 4 86 248 22 59 138 113 32 257 253 339 142 73 187 125 78 133 347 98 3 123 295 303 199 132 225 40 95 58 106 254 79 10 319 250 62 111 236 107 311 240 153 276 164 65 212 190 279 332 314 5 326 352 41 227 112 114 135 331 11 44 93 9 336 189 245 196 328 249 203 72 131 302 207 260 28 246 324 320 268 284 218 292 182 243 229 120 198 139 36 110 333 315 184 42 50 214 280 251 283 188 152 180 140 211 52 169 215 143 269 208 145 220 289 173 286 247 > 27 1 -0.68 10 -0.29 11 -0.29 12 0.66 13 0.42 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 24 0.15 25 0.15 26 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.57 5 -0.53 6 0.54 7 0.06 8 0.14 9 0.45 > 4.6 > 7 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 donor 6 14 15 16 17 18 19 rings 6 6 7 8 9 10 11 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 00E0C9CB00000001 > 30.1421 > 35.54 > 10366900 7 16153706518553654819 104564 63 18122068598228708900 11640471 11 18131060580450970597 12596599 1 18060702809956998213 12633257 1 16515395249425009401 12670545 47 17312820494228467371 128993 33 18118138084503407589 13134695 92 18262501599399271322 13464514 151 18197792204995169128 14386348 128 17969233393643506229 14713325 29 16015261718506806356 14787075 74 12976174117780068158 15238133 3 18189623752043195984 18186145 218 18342744035108375435 18219364 16 17894625938062941779 18981168 100 18190462842702612987 19862831 5 17775851207315026465 20233049 118 18186801370599018304 20442098 301 11169901780357971897 20645476 183 17917705786868746959 21069387 34 14548471180054806468 21475661 188 17679009401881293021 21639500 275 18336256912199038555 21864079 5 18334018328068814693 22854114 111 18409449193599430697 23557571 272 17130976728270593259 23559900 14 15430311383079518843 3060560 45 17988360377825101150 350125 39 18118131487460391786 474 4 18339069505813675377 5161694 15 15841284665971615277 5262128 65 16414929650410896489 5895379 119 16701754760529239544 74978 22 18341051916551334219 81228 2 16602637919028142130 90316 7 13551469216756079343 9971528 1 18059571348347166474 9981440 41 17481399991889256576 > 361.66 7.66 2.06 1.67 5.44 0.29 0.45 1.66 0.3 -1.56 -0.31 0.09 0.16 -0.34 > 772.153 > 198.6 > 2 5 10 $$$$