74976918 -OEChem-03242316523D 52 55 0 1 0 0 0 0 0999 V2000 2.8556 0.3348 -0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -0.5469 1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 1.8725 1.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 1.5450 -1.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 1.8279 1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 0.2501 -3.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -1.2709 -0.0771 O 0 3 0 0 0 0 0 0 0 0 0 0 0.9114 -4.7004 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 2.1313 1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1253 1.4126 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 0.9172 0.5589 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0015 1.4658 -0.7952 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2584 0.6103 1.4546 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9376 0.5484 -1.4139 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2750 -0.2937 0.7119 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3520 1.1489 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -1.3673 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.8224 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -2.6102 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -1.6525 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 0.3970 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -3.4378 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -3.0166 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 0.8355 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 0.0233 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 0.3886 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 0.7631 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 0.3588 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3552 1.1074 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9844 0.7031 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8322 1.0774 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 0.0098 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 2.4851 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 0.1649 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 -0.4301 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -1.2353 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 2.0948 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 1.3158 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5732 1.5049 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4701 0.6462 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 2.1453 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 0.6543 -4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 -3.0445 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 1.0965 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -3.6348 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -5.1452 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 0.7863 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 0.0690 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 2.5406 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0115 1.3967 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 0.6756 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2834 1.3363 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 2 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 24 1 0 0 0 0 9 49 1 0 0 0 0 10 31 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 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 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 M CHG 1 7 1 M END > 74976918 > 0.8 > 1 183 246 185 315 280 9 111 236 269 325 272 176 169 328 198 31 213 173 248 285 329 128 54 252 290 215 309 223 234 99 260 154 42 127 84 270 200 147 326 81 126 58 258 151 71 284 80 226 275 201 302 250 186 188 229 148 289 2 193 158 287 162 93 62 108 149 303 202 288 321 283 112 66 205 267 220 18 57 244 95 100 150 238 140 75 292 184 153 59 282 197 298 17 318 308 44 10 82 255 189 207 134 115 182 146 103 67 206 274 74 217 279 254 73 241 12 72 263 97 300 181 136 130 131 230 133 63 251 166 164 313 50 273 307 235 123 295 171 247 87 124 141 239 218 240 210 216 24 178 119 120 39 13 311 242 152 310 129 138 291 168 196 172 79 281 203 125 191 264 165 228 167 45 214 122 110 143 297 8 257 121 306 177 69 232 266 175 316 160 5 114 11 249 156 6 155 61 29 19 262 20 116 327 170 22 68 293 117 194 86 98 212 102 47 91 139 299 204 46 89 195 48 15 233 163 56 40 132 41 105 83 199 106 312 268 157 222 118 109 96 322 174 192 70 296 107 51 60 33 23 277 256 227 76 3 209 245 88 49 265 35 92 211 30 208 32 14 305 145 4 190 221 135 323 94 65 314 319 276 85 179 304 225 159 294 142 113 259 243 53 237 286 320 52 90 34 231 278 324 16 271 36 219 144 261 78 301 27 64 28 25 7 101 317 43 37 55 253 38 21 224 137 104 187 26 180 161 77 > 45 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.01 19 -0.15 2 -0.36 20 0.92 21 -0.15 22 0.08 23 -0.14 24 0.08 25 0.88 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.15 51 0.15 52 0.45 6 -0.68 7 -0.86 8 -0.53 9 -0.53 > 5.2 > 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 17 18 19 20 22 23 rings 6 26 27 28 29 30 31 rings 6 7 18 20 21 24 25 rings > 31 > 0 > 5 > 0 > 0 > 0 > 1 > 63 > 04780E9600000001 > 95.8655 > 86.373 > 10622 236 13181363681050179196 10673678 19 18259989262685096469 10721379 63 17914345579933161558 10906281 52 18336836299541038921 11796584 16 12103843480036328321 12202916 173 17489585676191777104 12403259 118 17676770984404466843 12422481 6 17313376816562028991 12516196 113 9007057971797078001 12633257 1 13840550734776175636 13150687 139 18343590625161461110 13540713 5 17700137595692105091 13617811 41 18410572882073726809 13673619 4 12468624007777056128 13782708 43 11599706382553237513 13911987 19 18411141346616839537 14117953 113 18334575724745385484 14294032 229 18191880113423730179 14790565 3 18271520983550260057 14840074 17 18260829302290465573 15183329 4 15482675663217741185 15324884 4 16913971706660891490 15475509 35 12535334685132177957 15961568 22 17676209035595417381 17134984 74 14476954601646432412 17980427 23 17531248413187783431 19319366 153 18341602669310059007 20105231 36 17346599704043855527 20505436 4 17895193355236324610 20511986 3 17822849922371570884 20554085 129 18412824694085732204 20567600 247 13973961008951096333 21304303 94 15769773541828686407 22149856 69 18338252470870873683 23522609 53 11382711302838310571 23559900 14 18059021691786849248 27425 322 18059563754317577004 2838139 119 17313374648099579165 3472631 163 18341331205833114672 34797466 226 17677055638669494823 4112364 45 17604154825749014997 439807 62 14620798197813595581 474113 269 17202777995525768718 513532 50 16916776380112805658 57527295 17 16486154798683497618 57724786 102 15936979664484531388 7970288 3 9799698090526595004 8863177 126 11671195571691603709 > 579.27 16.49 3.12 1.98 16.45 4.66 -1.21 -15.18 -2.73 -1.87 -0.39 -2.08 -1.03 -0.38 > 1265.811 > 309.3 > 2 5 10 $$$$