5061369 -OEChem-04262415453D 40 40 0 0 0 0 0 0 0999 V2000 4.3787 0.8078 -0.4466 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 2.1349 0.5711 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 2.8480 -1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -0.0126 0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 1.4300 0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 2.0353 0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -1.7771 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -0.4763 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -1.6187 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -2.4070 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -0.9593 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7092 -2.1640 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -2.9358 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -0.1150 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 1.2195 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 1.8522 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -3.1020 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 1.9060 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 1.3342 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 -1.7184 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 -2.2956 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 -0.8633 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 -1.7395 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -3.1580 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 -0.4725 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -1.7188 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -2.3095 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -3.0933 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 -1.3786 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 -2.7054 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -3.8626 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -3.1164 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -0.7953 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 2.8672 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -2.3754 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 -3.6596 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 -3.8077 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -0.3880 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 0.7518 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 3.0239 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 19 2 0 0 0 0 3 18 2 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 5061369 > 0.8 > 1 345 228 83 266 285 283 302 419 393 100 340 402 442 296 117 367 395 376 270 425 347 238 366 398 105 440 213 314 243 261 412 177 194 379 241 460 420 457 179 308 130 418 331 447 377 233 311 181 276 118 444 305 386 119 372 112 381 190 189 374 219 289 363 239 144 101 178 423 437 258 138 329 349 256 201 404 324 413 451 108 259 280 407 356 274 87 95 370 157 382 450 448 391 298 246 205 355 397 209 279 52 368 301 76 449 74 321 455 336 195 304 164 362 360 204 327 59 170 293 272 339 294 257 102 353 369 162 383 297 58 458 96 191 229 422 320 354 193 249 286 180 207 303 351 431 410 271 15 208 290 63 176 260 103 461 79 406 288 390 358 64 211 235 454 196 385 234 242 335 186 81 61 291 174 269 240 434 107 220 364 159 245 317 295 85 284 145 430 126 255 416 230 150 132 326 373 86 8 414 282 426 161 163 57 225 38 192 415 299 408 80 429 24 91 114 445 36 223 127 167 337 131 441 171 60 10 221 396 129 26 232 348 72 75 428 169 160 77 142 222 69 424 149 365 389 380 50 49 328 134 421 399 152 388 292 313 332 156 206 375 263 146 48 6 185 433 359 116 361 250 82 155 93 227 110 310 148 405 432 202 40 278 200 4 343 214 277 453 125 43 121 188 438 452 17 316 158 275 401 68 334 350 247 309 357 47 333 120 392 22 384 456 210 323 300 175 184 84 21 459 166 237 273 307 14 19 244 378 217 137 330 147 165 306 122 143 113 315 236 435 32 352 197 387 139 318 215 65 94 12 135 203 187 400 344 44 54 78 55 265 172 51 168 226 212 287 417 342 37 67 264 28 7 3 322 140 319 128 268 141 427 88 23 183 411 436 252 29 11 216 5 262 97 409 182 90 45 27 403 18 281 136 371 71 104 154 254 99 198 224 251 123 218 25 443 325 253 62 70 151 341 446 41 34 133 89 231 124 439 31 111 98 56 20 53 199 2 35 73 42 153 66 9 312 338 39 13 248 30 173 346 46 92 16 109 267 106 394 115 33 > 19 1 -0.08 11 0.3 14 -0.15 15 -0.09 16 -0.11 18 0.72 19 0.5 2 -0.38 3 -0.57 33 0.15 34 0.15 38 0.37 39 0.37 4 -0.73 40 0.37 5 -0.43 6 -0.43 7 0.18 8 -0.14 > 9 > 8 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 7 12 13 hydrophobe 5 1 8 14 15 16 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 004D3AF900000001 > 22.6984 > 42.166 > 10062212 137 18410013226132537091 10448021 39 17984402295327875607 10616163 171 18340778108138771671 11118852 30 18202008767272732502 11552529 35 18131352994440436945 12410352 35 18341613762919784583 12555020 224 18264765468371920621 12596599 1 18197231256026665554 13167823 11 18409174306933831465 13583140 156 17632563964074209824 14100547 121 18202568345940544311 14251757 17 17531526606693364347 14576447 43 18336270149356959612 14787075 74 17841719809330662208 15250474 111 18412543240663102847 15537594 2 18190203250552750272 17492 89 18410019844445798011 19141452 34 18338239241533363857 20281475 54 18335425634148527568 20291156 8 18408889533348247962 20621476 51 18272645753712015183 20645477 70 18188498964801804432 20681651 13 18059867198357981649 21054139 6 18265338485675865052 21315759 227 17605282976113316723 21315764 21 15286461146867003915 21673915 165 18412265060126781162 235170 7 14201698428321731002 23559900 14 18339362964055421816 4283 87 18334574629196447786 46194498 28 16227459688296954759 633830 44 16950575367139611849 7064713 232 17774730770649198307 85463 6 17560234868479729375 9709674 26 18187942684779366520 > 377.9 10.82 4.02 1.37 2.46 1.44 0.03 5.49 0.75 1.56 -1.27 0.42 0.88 -3.03 > 728.089 > 232.8 > 2 5 10 $$$$