4085011 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 17 17 8 8 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 2 3 4 5 5 5 6 6 6 7 7 7 8 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 14 20 9 11 9 10 11 8 11 21 8 9 12 13 14 15 16 22 17 23 18 19 24 17 25 26 20 27 20 28 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 2 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 -1.4527 -5.949 0.3953 -0.2875 -0.0642 1.7966 2.2233 2.6936 0.7695 -1.4972 0.4189 3.13 4.0671 -2.2177 -2.1373 4.5021 4.9704 -3.5973 -3.517 -4.2469 2.1793 2.7903 4.4436 -1.5778 5.2059 6.0384 -4.1686 -4.0098 0.1259 -0.5755 -2.0325 2.6307 0.2817 1.7574 -0.6133 0.6917 -0.8638 0.0732 1.6182 -1.677 0.949 -0.0114 -0.0406 -1.4219 -0.1103 -0.2122 -0.2416 -0.3274 2.6985 -2.7083 1.9679 0.0248 -2.247 0.0865 -0.2795 -0.3296 2.5831 -0.2871 -0.1903 -0.1385 -0.1369 -0.1835 -0.0621 -0.1164 -0.112 -0.1456 -0.169 0.0163 -0.0946 1.0401 -1.3744 0.0406 -0.0157 0.9966 -1.418 -0.2324 -0.2095 0.0584 -0.1357 -2.3037 0.1019 0.0025 1.9201 -2.3829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E551300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.5369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17968386662854084658 11471102 20 18408040727978774436 11796584 16 16370724820745770282 12011746 2 18261116270403493734 12236239 1 17847063294143811239 13140716 1 18194115455365238368 13533116 47 17704354346985749254 13862211 1 18410289186456083590 13965767 371 16624661300256856065 14386348 63 17894352189405323147 15196674 1 18338233769707845636 15375358 24 17821730550418749168 15848702 151 17917437471244381366 16945 1 18410016550685215188 17349148 13 18202567284614052122 17357779 13 18261666004558072340 17862501 102 17632859719911845474 1813 80 18200607920728744364 200 152 18343580737813916075 20279233 1 17676211268645782922 20645477 70 18334574612370071150 21267235 1 18411704258015827622 221357 26 18259974973450501517 23175994 123 18113060436943582861 23184049 59 18412267250512421574 23402539 116 18343578521194177070 23557571 272 14620528825774864361 23559900 14 16732706039090169042 26918003 58 17967533471705641450 2748010 2 17977950412740310740 2871803 45 18187927240440940514 34797466 226 16081380647810376374 439807 62 18127403683073817727 465052 167 18412549824769132326 474 4 17843955086484099440 5104073 3 18267857294968753688 5283173 99 17896591804576638357 602551 16 15194991799678462774 77492 1 17775290486407518061 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.63 10.16 1.69 1.31 2.37 0.49 -0.78 -2.82 1.08 -1.41 0.14 1.45 0.04 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 852.971 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.12 11 0.69 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.57 5 -0.24 6 -0.55 7 0.09 8 0.12 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 6 donor 6 10 14 15 18 19 20 rings 6 5 6 7 8 9 11 rings 6 7 8 12 13 16 17 rings 20 0 0 0 0 0 0 0 1 3