107970 -OEChem-09272321023D 55 55 0 0 0 0 0 0 0999 V2000 -5.8225 -0.7507 2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9947 -3.0822 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 -0.3993 -1.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 -0.9082 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -0.5298 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 0.9791 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3178 -0.2941 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 -2.4486 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 0.9324 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 0.7056 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -0.3306 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 1.2439 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 2.0049 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6741 -0.0487 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 1.7362 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4814 -1.3486 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 1.3145 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 1.4211 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 1.5620 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 1.6688 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 -1.0696 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7890 -2.3580 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.9441 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.0246 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 1.4304 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 1.4984 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 0.8003 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3738 -0.5840 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 -2.8601 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -2.7460 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 1.4910 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 1.5785 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 0.1170 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 0.0917 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -0.8625 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -0.9997 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 2.5740 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 2.6488 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.5243 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5708 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -0.7144 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1327 0.6187 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -1.9561 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 -1.9330 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 1.1756 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 1.3660 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 1.6128 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.8032 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2347 -0.4487 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 -0.5068 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3689 -0.3384 3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 -2.6950 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5850 -2.9902 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8605 -2.1353 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5484 -2.9279 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 8 1 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 107970 > 1 > 1 284 221 339 304 359 2 357 113 276 45 352 83 302 201 23 264 347 148 331 9 145 256 327 283 89 351 250 246 57 316 310 131 291 21 220 345 319 42 356 187 308 180 323 281 143 350 280 334 353 233 324 146 270 29 125 140 275 67 355 223 239 117 306 318 128 300 259 194 37 159 358 258 237 287 229 38 244 303 72 326 108 210 224 346 129 213 62 134 94 288 68 299 115 211 123 240 175 227 296 176 78 298 133 81 95 160 341 110 106 279 305 196 111 190 295 236 138 317 208 26 31 199 206 158 19 157 205 222 188 152 278 273 292 22 218 153 137 315 170 142 97 198 107 24 219 191 18 336 35 7 168 265 248 272 96 340 5 269 230 126 82 156 320 245 231 178 66 181 30 262 8 330 84 321 289 167 257 311 88 109 202 127 349 65 333 101 226 151 342 209 147 10 54 253 354 337 185 307 261 301 348 56 225 13 60 266 149 328 59 162 294 335 215 313 174 135 297 267 247 165 161 234 93 43 204 40 255 150 116 92 252 285 87 102 293 309 130 249 64 144 322 14 332 282 32 86 173 312 254 197 228 154 49 238 76 71 207 164 314 260 53 39 177 286 329 274 6 193 44 120 141 55 189 112 75 182 186 4 195 124 251 47 48 179 243 235 325 25 268 212 3 155 343 74 46 338 105 200 12 20 11 103 277 132 242 27 171 17 119 241 118 263 100 290 217 214 70 183 169 172 85 344 121 163 15 33 51 271 136 50 28 98 80 203 61 63 41 69 216 16 36 99 73 122 104 58 79 166 91 77 139 232 114 184 192 52 34 90 > 22 1 -0.68 12 -0.14 13 0.14 15 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 3 -0.99 4 0.27 41 0.36 42 0.36 45 0.15 46 0.15 47 0.15 48 0.15 51 0.4 52 0.4 6 0.14 7 0.28 8 0.28 > 12 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 cation 1 3 donor 6 12 15 17 18 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A5C200000001 > 30.2271 > 40.598 > 10 15 13254799027465901472 106641 1 13830126213599268357 11135609 99 18342174497318850070 125118 31 10159400043690666378 12760667 363 18408324406163081281 13533116 47 18339081605159138920 13540713 4 15696335974925777076 13540713 5 15431979286221327848 13668630 136 18335138649540522796 13673619 4 18408885131624669060 14123256 34 18259706700891898536 14178184 131 18131062783938960790 14251757 52 10087637097098395790 14556957 393 15719685247245241022 14729087 3 10375866373316473192 15183329 4 15068331324481732245 15706992 2 9295006924749083215 16120349 21 18342459248485286198 1818759 1 18409738335836816362 18643901 69 18041000613864724332 2026 5 18334573555671460187 21150785 3 13984664758752467808 21307412 95 17603589663839761995 21637258 2 18413102887707824997 21792965 78 18199456832042218871 21792965 96 16153426144191209503 22288116 15 13479424897971427113 23389318 12 18114188541191547724 23522609 53 18051446060287152985 23559900 14 18265046028336364145 3711267 37 11455882599418838778 5104073 3 16485863398010855532 5283384 27 11527952222620139865 5385378 56 12679467470111610316 543368 44 9151184151575309735 5470011 282 17385729097840510286 5718773 13 18410290311905891446 5937810 71 12613028357967099350 636775 72 9727626211986505798 9995097 26 18187653497075152334 999808 66 18335141994413003418 > 436.03 26.35 2.63 1.23 55.08 1.36 -0.23 26.71 -2.69 -0.85 0.42 -2.31 -0.03 -0.58 > 852.754 > 260.8 > 2 5 10 $$$$