25245585 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 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 19 12 13 11 28 14 30 12 15 16 10 26 27 16 17 15 19 18 19 18 32 33 11 13 20 12 21 22 14 23 24 25 17 29 18 31 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 10 5 11 13 20 3 1 11 2 12 10 21 2 1 12 1 4 11 22 3 1 13 1 10 14 23 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 -1.949 -2.0611 -4.2415 0.3168 -3.7847 1.6349 1.9939 4.2438 4.658 -2.7189 -1.5807 -0.951 -3.1619 -3.8932 1.5953 0.3925 2.3971 3.7699 3.3398 -2.3006 -0.8839 -0.6647 -3.7735 -3.2503 -4.8077 -4.4967 -3.4167 -1.2889 -0.4831 -4.7043 3.7544 4.307 5.6512 -0.4418 2.59 -2.0639 -0.1772 1.2148 -1.7426 1.4396 0.6728 -1.4201 0.4943 1.3727 0.5184 -0.2008 -1.5128 0.2836 -1.3973 -0.701 -0.4748 1.5459 -0.251 1.6415 1.1013 0.4618 -2.2362 -1.3649 0.5604 1.6735 3.0786 -1.9873 -2.9016 2.4535 -2.2773 -1.2326 1.0122 0.0637 1.312 0.1548 -1.6784 -0.7296 0.8431 0.29 -0.7937 -1.0048 -0.5067 0.5995 0.2763 0.0524 0.2914 -0.4631 -0.2634 -0.2522 0.7964 -1.6941 -1.3078 1.4824 0.9031 -0.4596 -0.5294 -1.9988 -2.5105 0.3965 -0.6963 1.1399 1.2221 -1.1987 -0.7733 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181379100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.1197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18340483383240888728 11089746 13 15140680306723872174 11615757 297 17847061086177277746 12032990 46 18342745096155279418 12236239 1 16415478259753008171 12403259 226 18412824685828198008 12403259 415 18411419535695544960 12916754 54 18341899601277189458 13296908 3 18411134749225001161 13583140 156 17678709380638938840 14289901 80 17676490544572688794 15219456 202 18411978070216708241 16945 1 18201714033699998822 17844478 74 18413110580210081761 18186145 218 18410573959534686808 19141452 34 18269280217908744163 19422 9 15123503748368813197 200 152 17561073688124202733 20645477 56 18042404643311898757 20645477 70 18060129908284822934 20681677 76 18409442600692931200 21065201 7 17894905222273944418 21079973 296 18261674878250571403 221490 88 18342461417849932902 23402539 116 18040428910567649335 23557571 272 18260269646639789557 23559900 14 18261104128652221770 2871803 45 18409161134554269855 296302 2 11169917190800856538 3268164 11 17531237383769458287 4028521 119 18188759540578585317 474 4 16054598851176477832 5104073 3 18342457015392235442 77492 1 16343984719121792280 9709674 26 18198622142541286383 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 343.52 8.63 2.05 1.07 1.52 0.25 -0.09 -1.81 -0.25 -0.72 0.05 -0.78 0.02 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 743.113 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 26 43 8 20 39 13 34 10 15 36 24 41 11 38 44 2 29 31 28 6 4 22 33 5 27 42 14 25 45 7 40 18 30 3 23 12 17 21 37 32 16 35 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.27 11 0.28 12 0.54 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 26 0.36 27 0.36 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 4 0.05 5 -0.99 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 9 donor 3 4 6 16 cation 3 7 8 19 cation 3 8 9 18 cation 5 1 10 11 12 13 rings 5 4 6 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 2 2 0 0 0 0 1 3