21337669 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 5 13 16 17 18 6 7 11 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 14 13 16 15 29 30 31 17 18 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 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 -0.5749 3.002 1.2621 4.2013 -1.3979 -2.2705 -2.2692 -3.2604 -3.2589 -4.116 -0.416 0.8235 0.7491 -0.8463 1.7603 2.0201 1.4856 3.1063 -1.6402 -2.8342 -2.8329 -1.6379 -2.7156 -3.9079 -3.9052 -2.7139 -4.7693 -4.7683 -1.4457 0.004 -1.4453 0.7186 -2.5072 3.7099 0.3135 -0.4851 -0.4554 -0.4541 0.7114 0.7128 0.716 -1.6317 -1.1363 0.2963 -3.0595 1.1711 -1.8894 2.571 0.6981 -0.3634 -1.3918 -1.3903 -0.3613 1.6603 0.6466 0.6491 1.6617 -0.1653 1.5965 -3.2822 -3.7484 -3.2815 0.001 0.0011 0.001 -0.0027 0 1.2685 -1.2694 1.2617 -1.2624 -0.0009 0 0.0005 0.0009 -0.0008 0.0007 0.0009 0.0011 -0.0012 2.1622 1.3639 -1.3664 -2.1624 1.3389 2.1437 -2.1453 -1.3378 -0.0018 -0.0008 0.8869 -0.0009 -0.8889 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0145964500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17762341314523392718 10967382 1 18410856534149606118 11471102 20 18337669724310826055 11725454 13 16953897022290187525 12236239 1 17703507718953126405 13132413 78 18270967829932092984 13140716 1 18194682798632509584 13380535 21 18335710476247612582 14178342 30 18268980067939113418 14614273 12 17903630027645413511 15219456 202 18114185194420519635 15309172 13 18409169913419651363 16945 1 18410574028359612928 1813 80 17698457528550058902 18186145 218 18342179929671848383 18219364 16 18334859458642693673 20510252 161 17476642452067301601 20739085 24 18122651373614064328 21041028 32 18194125101096978424 21501502 16 17978232982506316476 21524375 3 18334576888533692547 21639500 275 18411127052744002581 22094290 62 18339363071097067264 2334 1 17762055840995562860 23558518 356 17828762086187086738 23598291 2 17987506031747044031 238 59 17829846024216098981 25 1 18408036303761546013 2748010 2 18193268599061532628 34934 24 18410849967545725594 350125 39 17977391856010808608 474 4 18413109450913413825 63268167 104 18341327821108351811 74978 22 18267020746491794024 77492 1 17703785873761985127 7832392 63 18341049700670060226 81228 2 16752132532319686832 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.62 6.08 3.14 0.97 0.6 0.5 0 1.32 0 -2.23 0 1.04 0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 743.731 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.36 11 -0.28 12 0.06 13 0.08 14 0.14 15 0.13 16 0.49 17 0.49 18 0.49 2 -0.56 3 -0.56 4 -0.56 5 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 5 11 12 13 rings 6 5 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 1