32872 -OEChem-09042104043D 46 46 0 1 0 0 0 0 0999 V2000 2.7636 0.8603 -2.4185 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -0.0646 -0.8456 P 0 0 1 0 0 0 0 0 0 0 0 0 0.4262 0.0256 -0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 -1.6897 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -0.2726 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -1.0496 -1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.3234 0.6564 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 0.3339 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 1.1281 2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -1.0936 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 1.1278 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 1.0579 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -2.5337 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -1.5881 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 2.3206 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 2.1915 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -0.1832 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 3.4541 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 3.3896 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 -1.4892 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -2.2717 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -3.9768 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 0.8379 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 -0.0825 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 2.1561 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 1.1777 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 0.6724 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 -1.0861 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -1.6593 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 -1.6358 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -2.3136 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -2.3690 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 -2.1576 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 2.4331 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 2.1780 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 4.3879 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 4.2733 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 -0.8959 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 -0.9785 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 -2.4786 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -2.4597 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -3.2377 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -1.6505 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -4.1626 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -4.2087 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -4.6569 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 32872 > 1 > 1 365 516 473 247 401 190 202 176 99 204 183 193 517 165 230 7 212 404 500 119 548 427 406 367 179 441 370 534 62 117 353 203 162 128 386 285 49 187 335 121 51 382 72 292 43 363 359 15 511 74 82 77 357 373 523 65 205 325 41 431 375 112 224 252 399 75 407 191 342 330 262 503 251 289 336 131 430 94 35 331 8 175 4 257 103 298 107 39 440 52 248 138 17 334 38 33 106 418 5 166 78 73 108 136 61 148 11 291 454 492 217 490 362 504 84 261 366 13 391 10 216 526 6 151 465 42 12 21 37 389 160 539 70 221 139 25 277 23 71 200 154 80 57 538 350 378 322 109 409 28 92 537 374 508 485 302 282 422 163 450 295 64 2 174 546 93 241 390 461 463 22 122 188 97 337 66 211 153 185 9 31 469 141 46 18 260 279 30 32 113 536 19 213 146 324 196 123 351 419 169 258 380 142 24 358 270 54 312 287 388 320 349 44 199 144 414 483 293 395 290 471 91 237 425 402 549 475 225 219 317 101 470 158 489 118 394 126 403 376 451 > 22 1 -0.68 11 0.08 12 0.09 13 0.28 14 0.28 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 -0.15 2 1.49 24 0.36 3 -0.35 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 5 -0.43 6 -0.57 7 -0.9 8 0.27 > 9 > 4 1 6 acceptor 3 14 20 21 hydrophobe 3 8 9 10 hydrophobe 6 11 12 15 16 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000806800000001 > 37.4994 > 20.297 > 10366900 7 18199732670944903024 1100329 8 17761774370556932428 11796584 16 17168692137693348099 12553582 1 18340496667864684687 12596602 18 17677032617397330456 12633257 1 18191037892117510251 12788726 201 18189353362746179129 12824470 246 17676195871103728329 12892183 10 18265594556042066392 12930653 34 18269543967069471328 13140716 1 18053381286618651287 13583140 156 17987221254051291092 13965767 371 17560256751169569879 14081887 123 18339922614951122746 14178342 30 18263082115573605012 14223421 5 18199179599389706804 14787075 74 17825097358318791224 14863182 85 18408893957529222542 15422964 175 18409735049558970655 17349148 13 18040155110876838170 20344682 10 18340759425262934982 20626108 58 17531241807147819117 21069387 34 16515401863442348080 21421861 104 18262819452654273937 21756936 100 13542170762767828648 23557571 272 18410575054809421568 23558518 356 18051411760603655885 23559900 14 18265617567986208366 2748010 2 18129668487003385637 3004659 81 17822017540059946159 392239 28 18195227018433682146 394222 165 17315934422796213980 49207404 50 18200579346685610440 5104073 3 18269261397118876152 6004065 56 18197202858304550447 633830 44 14117511104185608448 81228 2 18339365141429838813 9709674 26 18053938463872380334 > 431.99 8.69 4.16 1.61 1.45 0.23 -0.19 4.21 4.36 1.08 0.33 -1.79 -0.11 0.95 > 839.032 > 264.3 > 2 5 10 $$$$