443504 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 8 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 8 9 5 12 6 24 9 25 6 7 10 8 13 9 14 15 11 16 17 18 19 20 21 22 23 26 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 6 7 10 1 1 6 3 8 5 13 2 1 8 1 11 6 16 2 1 9 1 4 7 17 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 -1.6062 1.3985 -0.5044 0.0244 0.858 -0.5401 0.7473 -1.5723 -0.3621 1.8507 -2.9804 2.6866 -0.8622 0.4692 1.6827 -1.3383 -0.5061 1.3824 2.7305 2.1966 -3.7038 -3.2872 -3.0504 -0.1722 0.447 3.033 2.6918 3.4402 -1.0771 0.2699 2.2806 -2.2647 0.4632 1.1059 -0.8974 0.1291 -1.7759 1.3651 0.7193 -0.318 1.4019 -0.6919 -1.4583 -0.1079 -2.6504 1.801 0.8266 2.1919 -0.0087 0.9556 1.6272 2.0264 -1.5459 -0.3778 -1.3516 0.2874 0.455 -0.9458 -0.5353 -0.7914 0.3651 0.2687 1.076 -0.3124 0.489 1.1035 -0.2866 -0.8858 1.2753 2.1201 1.1275 -1.3578 1.131 1.9942 1.4724 0.4725 -0.6699 0.7383 -0.8929 -1.4133 -1.2871 -1.9247 -0.5367 -0.3785 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C47000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.1815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18196924677055728220 12423570 1 14670570181056331827 12524768 44 18269271446751497704 12716758 59 18409451427024589986 13024252 1 16372157587481108446 14817 1 14610578318315595711 16945 1 18261672567246689426 20645476 183 17530971310339761906 20653085 51 16807039673494289748 21040471 1 18334287695326430985 21922407 69 14852434592705713465 22802520 49 18341062873107871334 23235685 24 18260269611953165949 23559900 14 18412269428952254388 241688 4 16969697789970154667 2748010 2 18338515351926622915 4369600 1 18343016649335705625 5084963 1 17749944436657449560 528886 8 18336273365991909185 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 223.48 3.08 2.07 1.06 0.66 0.33 0.04 -0.69 -0.6 0.15 -0.02 -0.52 0.04 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 443.803 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 131.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.56 12 0.28 2 -0.56 24 0.4 25 0.4 3 -0.68 4 -0.68 5 0.28 6 0.28 8 0.28 9 0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 6 1 5 6 7 8 9 rings 12 4 3 1 0 0 0 0 1 1