65997 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 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 5 6 7 7 10 11 8 9 31 7 12 8 23 24 9 25 26 27 28 29 30 12 14 13 32 33 15 18 19 16 34 17 35 17 36 37 20 38 21 39 22 40 22 41 42 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 41 42 1.0734 -0.6764 3.8734 -1.2562 1.8454 1.641 -0.2576 3.3058 3.1133 -2.0287 0.1497 -2.3666 0.6957 -2.957 -3.7056 -4.285 -4.6548 -0.1454 2.0332 0.3607 2.5391 1.7028 1.7685 1.4368 1.0941 1.5431 3.3933 3.8843 3.5471 3.2035 4.8424 -0.4559 0.9477 -2.6796 -4.003 -5.0435 -5.695 -1.1945 2.694 -0.2905 3.5842 2.0967 -1.7295 -0.2938 -2.2789 -1.9446 -1.7493 -2.5299 -1.3744 -1.3988 -2.171 -0.1593 0.564 -1.2013 1.7221 0.7565 -1.354 0.5896 -0.4462 2.4266 2.0703 3.5 3.1436 3.8584 -2.7427 -1.0241 -2.3695 -3.5941 -0.3527 -1.504 -2.8491 -1.1547 -2.0132 0.9396 -0.0331 1.5589 -2.1555 1.2788 -0.5504 2.2051 1.5214 4.059 3.4228 4.6945 0.1298 -0.5886 0.0782 0.7821 1.3784 -0.96 0.1405 1.0999 -1.1668 -0.405 -1.4103 0.4541 -0.6197 -0.9016 0.8518 -0.4952 0.3658 0.2311 -0.751 0.9642 -0.0177 0.8399 1.8378 2.093 -1.8966 -0.7105 0.7825 2.0239 -1.9096 -1.5694 -0.0947 -2.2431 -1.8583 -1.5756 1.5205 -0.8582 0.6635 0.359 -1.4158 1.6301 -0.1143 1.4103 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000101CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.6809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.63 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17185592413365630465 1100329 8 18050856507010472441 11112241 14 17199651198640827008 11578080 2 17023721477540994847 12156800 1 16054662438209700840 12422481 6 18046875373560133704 12788726 201 18048602521263622730 13140716 1 18049154763958566216 13294875 104 18056755653212916816 133893 2 17901629925631377382 14223421 5 18190467262572418907 14790565 3 17330563038183085596 14866123 147 16535668839060449491 14955137 171 18341620308297294134 15230672 131 17903359557341325484 17357779 13 18126833907182044078 1813 80 17988092066727915527 18785283 64 18263086663886215473 20028762 73 16899632000165269391 20510252 161 17901662674604171175 20600515 1 17898558783696892438 20691752 17 16588019147759286823 20905425 154 18335710493332146846 21029758 11 18265892467405009343 21033648 29 17487598759495653891 21041028 32 18340773633057298697 21524375 3 17763188333407984679 21731228 192 17690000454354644913 22182313 1 17749942375986004767 23175994 123 18339364046344598911 23419403 2 17970040349358030780 23557571 272 18050844425720896142 23558518 356 16537904150667842903 23559900 14 18411416211433328739 2748010 2 18040996280606843023 3298306 158 18265901452524351364 3411729 13 18261954170998877752 352729 6 17034451882500306751 3610482 184 16894327479832513630 5104073 3 18263098742326055627 532947 4 18270403926949236044 5895379 119 17272596944449225401 5939293 188 18410287021618090346 59755656 215 17973723872599779903 6443956 14 18410857637967010644 69474 34 18336531759993849522 7364860 26 18339365265809232447 81228 2 17834397821691871690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.83 6.64 4.49 1.22 5.83 3.35 0.01 -2.35 -0.45 -5.34 -0.85 -0.38 -0.18 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 946.907 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 9 12 15 17 7 14 13 16 10 4 2 8 3 11 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.82 10 -0.15 11 0.4 12 0.23 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 3 -0.9 31 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.37 6 0.37 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 cation 1 3 donor 4 1 2 4 7 cation 5 2 4 7 10 12 rings 6 1 3 5 6 8 9 rings 6 10 12 14 15 16 17 rings 6 13 18 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 1