92124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 10 7 9 8 23 8 6 16 17 6 7 11 12 8 13 14 15 10 18 19 20 21 22 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 8 5 13 2 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 1.8663 -0.8874 -2.7647 -2.7101 -0.6339 -1.4399 0.706 -1.7934 3.246 4.4111 -1.2304 -0.4576 -0.914 1.1717 0.5476 -3.2098 -2.5228 2.9183 3.564 4.7816 4.1349 5.2402 -1.1148 -0.55 1.7732 1.1084 -1.2413 -1.3298 -0.5505 -0.7056 0.8384 0.1997 0.4576 -1.4292 -2.3527 -0.4683 -1.3409 0.2802 -1.3707 -2.1795 1.1444 -0.4712 -0.4713 1.1461 0.9117 2.6652 -0.4502 -0.396 0.6869 -0.754 0.5392 -0.5099 0.9397 -0.0086 0.4446 -0.4919 1.457 0.1793 -1.4659 1.701 1.3882 0.1256 -1.1067 0.89 1.2488 -0.9389 -1.2978 0.0611 -0.0571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000167DC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.3333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 111 18040725766254692316 12162725 195 18335419101877193188 12932764 1 17774998012151762546 14390081 3 18410571777939259202 14577589 140 11455903467656795507 15310529 11 17989201534253413718 15775835 57 18335985268355132240 18342897 96 18336259042233883220 20300324 65 18341612667866407558 20653085 51 18269285560103833138 20711983 171 18411981347714527150 20828058 34 18260265248482554030 22485316 2 9799417702740255182 23402539 116 18339913926322486422 305870 269 17823694175144009594 42627469 27 18040436568900455170 528716 315 18342455967140704542 6333449 129 18343580746055730134 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 192.93 6.09 1.47 0.92 6.11 0.26 0.04 1.29 -0.77 -0.99 0 -0.03 -0.12 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 341.182 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 90 27 76 82 42 3 45 57 21 86 55 51 13 77 71 70 23 41 67 4 85 68 7 10 62 59 19 89 61 80 16 33 65 12 73 35 66 74 26 15 87 6 81 20 63 43 60 2 88 72 29 47 34 17 18 54 78 31 37 53 5 40 79 39 25 75 24 44 83 52 50 32 56 49 64 30 8 46 22 84 14 36 28 69 9 11 48 58 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.46 16 0.36 17 0.36 2 -0.65 23 0.5 3 -0.57 4 -0.99 6 0.33 7 0.23 8 0.66 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 8 anion 4 1 5 7 9 hydrophobe 10 1 1 0 0 0 0 0 1 1