59087968 -OEChem-04192417573D 46 47 0 0 0 0 0 0 0999 V2000 2.3616 4.0803 1.0897 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -0.7670 -0.7723 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 -3.7703 1.1555 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 2.1067 0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 2.2051 -0.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 -1.1551 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -0.1932 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -2.1329 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -2.0092 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 -0.3466 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 0.7451 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -0.2610 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 1.5481 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 1.6157 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 0.6097 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 2.4789 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 1.0589 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 2.7385 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -0.2292 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 -1.0850 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -0.5696 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -2.2810 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 -1.7655 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6213 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3985 -1.6033 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 -2.7798 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 -2.7940 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -2.5746 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -1.3990 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 -2.7293 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 0.2981 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3672 0.2955 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9934 -1.0108 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 0.8185 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -0.9710 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 2.3423 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.5444 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 3.4992 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 2.5106 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 1.2939 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 1.2010 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 1.0459 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 2.6578 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 0.0891 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -2.9472 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 -2.0309 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 M END > 59087968 > 0.8 > 2 280 291 61 193 32 246 145 355 185 210 235 363 304 346 222 163 52 351 57 51 109 243 188 335 289 85 97 164 326 219 23 259 79 343 116 111 329 301 69 258 352 285 134 314 334 159 248 277 309 73 282 223 82 88 350 337 310 89 197 96 192 336 242 19 78 226 156 284 34 201 171 216 152 118 99 76 48 63 172 137 170 225 240 279 117 58 306 54 348 294 168 136 8 112 319 39 87 341 297 233 11 55 275 353 295 358 26 252 105 215 180 236 196 90 262 354 155 357 181 103 38 72 206 251 149 62 150 182 68 339 175 140 349 328 300 189 307 12 198 120 311 144 138 157 362 288 265 158 121 256 166 220 66 40 187 135 360 211 143 20 234 212 113 49 273 124 29 176 151 25 110 345 218 356 293 247 207 255 208 263 53 274 139 59 320 22 325 127 162 205 133 299 81 31 33 318 102 154 47 60 101 190 56 322 161 194 278 191 173 131 153 237 250 254 146 177 204 67 9 70 50 147 209 286 4 316 122 108 92 14 330 365 104 7 71 5 331 160 264 75 249 323 257 338 129 213 95 347 10 77 141 195 214 45 148 290 6 272 228 292 230 261 296 298 91 305 46 221 308 203 128 302 342 132 179 231 37 332 253 224 340 271 244 84 114 364 281 245 232 126 303 123 333 107 16 327 130 21 183 229 312 313 119 317 241 64 35 93 42 202 200 186 106 94 266 269 287 276 86 165 199 217 80 184 324 27 359 283 15 315 268 260 1 227 174 142 270 167 361 169 321 44 74 125 267 83 344 115 18 28 13 239 178 98 24 238 3 65 41 17 43 36 100 30 > 30 1 -0.38 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.44 17 0.44 18 0.5 19 -0.14 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.19 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.73 40 0.37 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.73 6 0.14 7 -0.14 > 7 > 6 1 1 acceptor 1 4 donor 1 5 donor 4 6 8 9 10 hydrophobe 6 19 20 21 22 23 24 rings 6 7 11 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03859C6000000002 > 60.8636 > 30.485 > 10366900 7 18189069705778142036 11069576 57 18333740091755830606 114674 6 18265616657437681088 11552529 35 17617654359522551042 11991303 11 17469329588212089100 12166972 35 18113623348400463238 12293681 25 17823711952039710387 12553582 1 18126585439256174640 13533116 47 18341054120397175273 13955234 65 18198340852053517065 14117953 113 18057607569050959543 14910302 57 18113889490549720565 17492 89 18267026046418790014 19026451 147 18411697686204265818 20567600 70 18409725162612892130 20775438 99 18120917663111226019 21033650 10 16370717107354044229 21315764 119 17676482822886213839 21703447 108 18201153351242241633 235170 7 17458900561011899927 23559900 14 18040718112311838405 33824 294 18198627833294377624 345986 75 17918003780147136545 3680242 22 18341058436765630115 439807 62 18260270767948552747 44062 13 18262798437373838197 463206 1 18339081604847434675 5104073 3 18202293528326614889 556388 4 18410013247227578064 59682541 52 18337092554670221623 6433294 58 18337394962379035707 6669772 16 18053662753438606856 7399639 24 18193826266132327301 7471813 234 18337952294852467202 88748 71 18335424521704115899 > 473.25 12.24 4.25 1.3 10.03 1.31 -0.01 -8.95 1.06 -5.59 -1.52 0.33 -0.03 -0.72 > 980.888 > 275.6 > 2 5 10 $$$$