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1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 11 12 13 15 16 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 0.0323 1.3682 0.4795 2.8217 -5.4288 6.7471 0.1441 1.9971 -5.6087 -0.6823 -0.0452 0.841 0.8101 2.0194 -1.3485 -0.2708 3.0626 0.6204 3.0054 -2.5255 -1.4042 1.6051 4.0309 -3.7601 2.7877 -2.6389 -3.8168 -4.9882 3.8664 5.1059 -5.0514 -4.0872 -6.8479 4.7795 6.0188 -3.4571 5.8556 -8.06 -2.48 3.0317 -2.9346 -1.144 -2.0225 -0.252 7.8242 0.6964 -0.8368 -0.7367 3.554 2.6234 -0.2961 3.9096 -2.5601 3.5472 -2.7001 -4.7735 5.2733 -5.8777 -4.5375 -4.6202 -3.2889 -6.8522 -6.8855 4.6529 6.8348 -4.2499 -2.9484 -8.9802 -8.0711 -8.07 3.6211 3.5397 2.0566 -3.9827 -0.788 -2.2883 0.807 8.4728 7.4628 8.4333 -2.8215 -6.0269 0.4833 1.9659 -2.3219 2.2471 6.1764 -1.2957 -0.229 5.3916 -1.3785 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-1.701 0.6983 0.0315 -0.8112 -2.8495 -3.4584 -3.302 0.2929 -0.5685 1.4073 0.5762 1.0644 2.5622 2.3185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B18D1B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.8581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18339921498987684551 10439779 11 17402049994216986233 10581848 31 18335428963149031604 10675989 125 18339087080946528988 12788726 201 18265632029310542356 14028597 1 17894901936835109456 14394314 77 18341331192541855689 14705955 166 18199731687988633000 14725015 67 18266733761104204513 15320291 9 17907576930512859604 15347590 135 18261397784219884523 15781502 589 18197214755089407087 15815584 197 18191333587525417059 15968369 153 18271812327802660692 19319366 153 18334017220114783415 20764821 26 18196652010799206637 22223350 30 17468478569683432023 23576562 1 11527654310988847163 3493558 16 18191590752543445109 9961470 85 17978222755942200332 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 885.53 14.59 8.73 1.97 0.99 5.76 0.5 5.17 -3.79 0.19 -5.01 -1.22 -0.99 -1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1909.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 491.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 403 320 533 79 454 216 525 238 378 315 188 139 377 446 609 579 582 488 668 618 646 386 633 469 674 82 400 243 204 55 62 537 363 405 443 94 547 258 652 538 526 67 144 590 262 510 543 594 269 240 38 673 451 564 321 410 420 116 465 202 344 531 108 300 130 413 355 14 162 347 683 598 76 197 203 422 342 688 103 187 210 168 11 326 316 475 584 336 175 114 65 40 117 220 524 491 426 671 277 397 530 640 308 143 253 367 544 33 329 13 430 101 449 634 233 521 309 362 75 466 291 287 356 545 245 576 670 72 69 46 164 41 200 628 323 437 180 290 539 406 583 98 492 607 104 177 68 100 553 78 86 311 328 494 481 624 132 74 461 474 610 147 412 364 565 435 129 30 335 559 10 620 83 409 35 599 379 331 392 18 682 9 236 477 501 608 450 51 136 219 66 189 512 511 638 357 54 209 375 487 53 217 61 313 658 24 267 395 138 271 476 353 5 16 651 554 462 195 97 500 31 436 22 278 649 596 692 47 206 485 508 513 64 92 457 504 2 90 231 201 224 569 32 42 193 502 681 99 247 350 17 149 70 161 557 259 305 442 522 112 345 648 49 145 8 283 107 527 371 552 659 472 370 212 39 80 424 19 93 482 514 48 391 404 431 45 84 251 119 127 595 440 50 601 59 562 7 282 301 439 495 106 36 37 418 639 87 102 467 4 71 519 534 6 96 295 398 56 696 20 141 153 28 142 390 173 34 73 360 341 388 27 88 338 21 23 182 58 176 471 468 29 575 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 55 1 -0.18 10 0.57 11 0.35 12 -0.14 13 0.57 14 0.12 15 -0.14 17 0.44 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 -0.14 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 0.08 3 -0.57 30 -0.15 31 0.3 33 0.3 34 -0.15 35 -0.15 36 0.14 37 0.08 39 -0.14 4 -0.36 40 0.28 41 -0.15 42 -0.15 43 -0.06 44 -0.06 45 0.28 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 64 0.15 65 0.15 7 -0.75 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.48 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 anion 5 8 11 12 13 14 rings 6 10 39 41 42 43 44 rings 6 12 14 18 19 22 25 rings 6 15 20 21 24 26 27 rings 6 23 29 30 34 35 37 rings 45 1 0 1 0 0 0 0 1 1