4432503 -OEChem-04262400063D 53 55 0 0 0 0 0 0 0999 V2000 7.0355 1.2380 0.9973 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8432 3.0261 1.2894 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 1.2137 2.3935 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -2.4125 -0.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 0.8185 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -0.6961 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 0.6109 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -1.0473 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 1.1873 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 1.5820 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 1.5442 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1289 0.4224 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 0.1604 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 1.4116 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 1.5986 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 1.2314 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -1.3373 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5221 -0.8318 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 -0.9644 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 0.4141 -1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 0.0184 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 -0.4616 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 0.4556 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0020 2.8975 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 0.0471 -1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5867 0.5394 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -2.3640 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 1.6690 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -2.6603 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.2034 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 -3.3008 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -2.8069 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 2.5433 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 1.7140 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 2.2856 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 2.2017 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 0.7251 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0969 -1.7172 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 -1.9632 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 0.0917 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 -1.6424 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3529 0.1594 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 3.6661 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7997 2.9114 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4114 3.1882 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -0.5565 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1313 0.9229 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0274 -0.4308 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7513 1.2029 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 -2.9922 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -3.4979 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -3.6870 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -2.6935 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 9 20 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 23 2 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 27 2 3 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 4432503 > 1 > 3 132 99 144 298 263 268 87 191 285 233 170 240 257 177 292 266 207 229 327 45 293 173 142 287 109 215 260 267 58 162 171 280 239 306 185 181 175 54 303 189 65 98 190 321 271 324 259 62 232 256 214 156 261 208 4 150 318 288 53 316 141 308 164 237 133 196 179 119 188 206 118 192 160 310 251 163 100 187 2 172 284 155 203 313 114 301 43 339 63 210 223 27 201 255 249 11 294 262 307 149 320 24 178 183 48 30 279 42 264 286 86 290 12 341 291 176 70 227 68 22 198 182 209 340 276 230 278 116 242 101 194 296 73 126 328 13 186 74 216 174 29 248 75 322 115 112 122 93 57 225 97 289 305 92 37 332 128 333 51 253 46 34 33 134 295 161 199 77 272 304 143 10 59 297 202 71 226 41 311 197 80 137 228 241 275 258 83 204 200 283 103 245 91 8 250 326 102 254 105 108 329 21 169 61 40 147 129 317 38 312 28 325 338 274 193 95 9 180 124 211 120 222 7 184 107 234 157 337 52 167 212 85 79 319 127 331 32 151 299 1 282 238 39 336 121 69 158 302 323 36 236 60 139 88 50 243 219 35 148 72 330 195 300 205 44 25 166 123 5 221 213 220 335 125 67 315 273 244 64 247 146 153 277 334 31 106 165 314 270 135 26 16 218 113 235 6 104 265 82 90 217 159 96 81 224 168 136 78 76 145 23 18 140 117 154 309 111 246 17 110 269 231 281 84 14 138 89 20 94 130 252 47 19 15 131 56 66 49 152 55 > 45 1 -0.34 10 0.44 11 -0.14 12 -0.14 13 0.09 14 -0.15 15 -0.15 16 -0.14 17 0.12 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.54 22 0.62 23 -0.15 24 0.14 25 -0.15 26 0.14 27 -0.11 28 1.16 29 0.09 3 -0.34 30 -0.15 31 -0.15 32 -0.01 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.37 42 0.15 46 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.73 8 -0.54 9 -0.14 > 9 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 4 29 30 31 32 rings 6 11 12 13 14 18 19 rings 6 9 15 16 20 23 25 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 0043A27700000003 > 79.8876 > 40.603 > 10006869 2 18199743657139131796 10673678 19 18343586222208221579 11476731 50 17915171542123260567 12422481 6 17531510024140618790 12623949 98 12974148663349869248 12741549 16 17627217967559546618 13073987 5 18335147441402115113 13533116 47 18335426708079989287 13540713 4 17679006111302549341 13692114 37 18263363758060263563 13782708 43 12252445757627033560 14461889 52 17895206519100187763 14739800 52 18271801290042612929 14904525 67 17774169977239170641 15289351 153 18342171107877763136 15420108 30 18339068380685841646 1577012 14 18270966740223501769 15781502 237 18118971290958545925 16994733 274 17346309457556782104 18222031 100 9439410124741887260 20157964 124 16988852678569978876 20511986 3 18131345311018251205 20554085 129 18413111688796947340 21792934 111 17822569396787711357 22956985 138 17170660091962057514 23576562 1 11527365143925883441 24771293 8 18338794632049055860 3411729 13 18408885126822916266 34797466 226 17632022966152143615 4073 2 17822308894052385459 4093350 32 17988929920474174615 4112364 45 18060124432766087546 4340502 62 18408042918138009814 465052 167 16226050023895028724 5104073 3 18189065218376016825 5109719 28 18267596865047365785 513532 50 18271534117570924054 5372103 7 16199576035352661664 5385378 56 18334011670837649642 54039377 194 15213285410735281144 59755656 215 18334022674438133239 9849439 229 18262244451196388340 > 609.15 20.11 3.42 1.49 28.19 2.08 -0.04 -13.92 6.72 -3.43 1.18 -2.8 -0.34 1.07 > 1326.007 > 333 > 2 5 10 $$$$