2803012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 13 14 14 16 16 17 17 13 18 11 12 15 11 15 21 12 15 22 10 11 12 10 13 14 19 16 17 20 18 23 18 24 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 -1.2607 -5.4307 2.6084 0.0778 4.682 3.6281 2.3806 1.2262 -1.2711 0.0902 2.5237 1.142 -1.9526 -1.8556 3.6376 -3.2422 -3.1452 -3.8385 0.1117 -1.329 4.5374 2.3698 -3.7854 -3.5974 1.1578 -1.0547 2.4218 -1.548 -1.6031 0.4008 -1.5562 0.5086 0.6529 1.2027 1.2217 -0.9458 0.5937 0.1914 -0.9647 0.0634 -0.3393 -0.4032 2.2687 0.2346 0.8478 -2.5524 0.0127 -0.6987 2.4144 -0.1553 -0.5876 0.1856 0.2537 -0.1635 0.2179 -0.2153 -0.2745 -0.3692 -0.3439 0.0783 0.9335 -1.4468 0.113 0.9704 -1.4097 -0.2011 -0.5861 -2.3969 -0.2433 0.4192 1.9119 -2.3305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AC54400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.0883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17095527266468212410 11471102 20 18333731329758321508 11578080 2 17843934062461287153 11615757 297 18410577270933392334 12236239 1 18131634491203161837 12500047 106 14851608777905805072 12916754 54 18408040710646008965 13581323 91 17060338504711709740 13862211 1 18262234409900973282 15219456 202 17821727251778572141 15375462 189 17988359368813280015 16945 1 18334859403029450548 17862501 102 18202001001918795178 1813 80 18198356074055241982 19422 9 18202006529573210685 19784866 240 18411140199311939031 200 152 18412822478183229335 20279233 1 17168145654169701105 20600515 1 15769770303945343609 20645477 70 18187362142740120734 20671657 53 18334574599110200772 20871999 31 15719396096660681575 21267235 1 18411143523616820919 22112679 90 17704076191833992729 23402539 116 16128363857991867917 23557571 272 15482402992533818408 23559900 14 15791735213246962120 26918003 58 18413387635966333083 3286 77 18261111872087925084 474 4 17912919775603540768 602551 16 15841260558119710559 77492 1 18060143154101249749 90316 7 17131559357896144817 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.6 8.56 1.7 1.36 1.28 0.22 -0.37 -3.65 0.09 -1.25 -0.22 0.84 0.54 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 734.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.18 10 -0.18 11 0.62 12 0.62 13 0.18 14 -0.15 15 0.69 16 -0.15 17 -0.15 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.37 22 0.37 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.57 6 -0.49 7 -0.49 8 0.03 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 anion 6 6 7 8 11 12 15 rings 6 9 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 5