43955018 -OEChem-04252413413D 50 53 0 1 0 0 0 0 0999 V2000 -1.6392 1.2059 0.3595 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -0.5476 1.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 0.1596 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 2.5748 0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -2.5590 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 -2.0345 1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -1.2844 -1.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -2.3395 -0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 0.7730 -0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7332 -0.3206 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 1.1859 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.0260 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 -1.4782 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 0.5444 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -2.4642 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 2.3913 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 0.0114 -2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 1.2273 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 2.4023 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 1.2130 -2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -2.2691 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 0.5089 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -0.5620 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -2.1404 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -0.7001 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -0.2138 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 0.1516 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 1.1243 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.4896 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 1.9760 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 1.6846 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -0.7368 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 0.1155 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -3.3561 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 -2.6792 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 3.3306 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -0.8788 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 2.1303 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 3.3358 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 1.2174 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 0.7424 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 -1.3805 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -2.5224 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 -2.5048 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 -2.7660 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -0.8667 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -0.2134 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2482 1.5034 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 2.1530 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 3.0181 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 5 13 2 0 0 0 0 6 21 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 43955018 > 0.8 > 2 202 98 116 264 246 270 329 281 78 322 272 208 211 342 282 195 269 70 69 224 244 259 240 299 260 256 169 24 278 355 64 41 262 72 313 189 204 216 231 217 273 227 56 62 345 153 164 233 58 311 49 160 343 283 226 44 185 346 263 356 141 258 54 266 12 309 315 296 302 135 52 253 63 347 317 261 348 134 4 268 324 276 325 161 165 308 25 157 207 173 271 291 286 304 137 155 275 124 353 340 174 187 171 287 206 107 249 254 205 151 236 235 267 349 351 288 9 213 352 232 109 19 95 184 252 251 229 113 123 132 88 338 243 312 354 182 131 303 223 242 74 1 129 193 330 22 149 305 21 16 166 335 274 178 250 67 91 143 130 234 150 306 26 152 292 289 59 188 140 212 154 265 316 341 167 248 295 333 334 331 307 120 201 40 200 10 298 326 156 186 293 31 255 314 3 210 277 321 336 65 199 323 148 241 11 163 117 83 42 339 147 97 183 300 172 318 177 94 115 297 180 32 196 279 17 125 214 218 96 100 6 284 37 192 220 114 168 162 170 350 51 332 5 198 209 146 127 294 203 61 108 71 219 247 301 110 237 327 245 13 46 197 118 238 344 79 8 104 15 144 80 82 68 48 221 36 28 66 181 73 139 215 133 230 112 328 45 89 29 239 81 87 225 103 194 310 257 27 179 280 290 99 23 34 319 53 106 60 222 30 33 102 176 35 142 43 228 158 47 105 320 77 55 86 191 175 138 14 159 76 119 190 145 128 20 285 101 92 75 93 38 84 57 121 122 90 337 126 111 50 7 136 39 85 18 > 43 1 1.2 10 0.06 11 -0.01 12 0.12 13 0.57 14 -0.04 15 0.36 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.57 22 -0.15 23 -0.01 24 0.44 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.48 8 -0.73 9 0.29 > 6.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 14 18 22 23 rings 6 11 12 16 17 19 20 rings 6 25 26 27 28 29 30 rings 7 1 7 9 10 11 12 13 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 029EB34A00000002 > 76.767 > 50.778 > 10165383 225 18411420618792136280 10674148 151 17846504751671341576 10693767 8 10953748841199298433 11115154 58 16836242861200782679 11578080 2 17487067661009546473 12166972 35 14996561751404082290 12422481 6 18334574612222118389 12633257 1 17917415506966226210 12788726 201 16701745955735019483 13140716 1 18267591393221827885 14341114 328 17775557641826088056 144659 39 18060142080565186551 14840074 17 18410008849117964901 14955137 171 18259709995047340604 15163728 17 16271929341297662183 15183329 4 10735882755196244187 15297060 5 18201161052872145546 15840311 113 18201441346521866009 17349148 13 18040442087548568345 17980427 23 17917425492523032069 1813 80 17167863032716427596 18785283 64 17386299803470932540 21033648 29 18197760142599931889 23559900 14 18121241796103352271 3493558 16 15553903164056703761 392239 28 18411127035443035250 469060 322 17751334361547944974 504579 68 10015293561381567209 6287921 2 18340481184718747790 > 581.93 11.5 2.83 2.13 4.99 0.65 -0.26 -2.37 7.64 -1.51 -0.4 -0.29 -0.4 -0.42 > 1254.425 > 317.6 > 2 5 10 $$$$