64962634 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 34 35 36 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 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 15 9 10 6 10 13 8 9 23 7 9 20 11 12 21 10 14 22 24 25 26 27 28 29 15 16 30 31 32 17 18 33 19 34 19 35 36 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 6 4 7 9 20 3 1 8 5 10 14 22 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 29 30 31 32 33 34 35 36 -1.7042 2.8046 -0.0306 0.0763 2.6131 0.954 1.3228 2.1402 2.1893 0.6158 0.142 2.5444 -1.3482 2.632 -2.2448 -1.82 -3.6132 -3.1884 -4.0851 0.4336 1.5757 2.5322 3.4622 -0.1499 -0.7373 0.4166 2.401 2.7286 3.4576 2.3179 3.7254 2.2367 -1.1341 -4.3252 -3.5559 -5.1505 0.8316 -1.4958 2.43 0.2167 0.6677 -0.9698 -1.5083 1.5378 -0.6377 1.4752 -2.2519 -2.4223 0.042 2.9634 0.2947 -0.3922 0.1134 -0.5737 -0.3208 -1.7515 -0.6885 1.1615 0.9242 -3.1093 -1.634 -2.6402 -3.2249 -2.8994 -1.8702 3.6201 2.9948 3.3797 -0.5877 0.3056 -0.9105 -0.4619 2.2543 -1.6573 0.6185 -0.1596 -0.9146 -0.2064 1.1726 0.1413 -1.0266 0.183 1.7956 1.0863 -0.3342 -0.0779 0.7039 -1.573 0.5032 -1.7736 -0.7356 -0.7768 1.8545 1.0916 -1.4097 1.1785 1.9354 2.783 0.3548 2.0561 0.8425 0.7402 -0.1357 -1.0115 -2.3933 1.3019 -2.7385 -0.8921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF404A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.0801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12202030 40 17313403205110127283 12326174 3 18337941363849215732 12553582 1 18268154145253572391 12716301 132 17388832056501976530 13009979 54 17346332448437745430 13134695 92 17825644708645213418 14787075 74 17764877183801154635 14817 1 15286201859790927801 15852999 172 18120931973915141704 16752209 62 17274542015052266873 16945 1 18260830397158524484 1813 80 18127689336225044582 18186145 218 18187369835031783735 19765921 60 18196079178125335233 20361792 2 18268982103447584847 20600515 1 17698136492402269897 20645477 70 18341887515835278935 21524375 3 18052244391558952084 21731516 1 18267020544438368590 22112679 90 17979641139100252570 2255824 54 18411135848689344806 22907989 373 16893715527747580100 23402539 116 18196379126400230854 23419403 2 17833312887563179494 23598291 2 18202011993077904297 25 1 18268149949160156100 2748010 2 17974030610515759066 3286 77 18040989601626911139 3323516 105 18186805803031739251 34934 24 18131353029154051417 394222 165 18196073654982054792 4340502 62 18189900988604350659 474 4 18267865171401164796 495365 180 17677308555876067127 6992083 37 17342686390565185224 77492 1 18060136552994744721 81228 2 17621585125669591377 9981440 41 16405327838894304136 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 371.18 5.58 2.57 1.83 3.63 0.45 -0.21 -0.04 1.74 -3.13 -0.98 0.67 -0.54 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 772.43 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 20 8 17 9 18 5 4 11 3 7 14 2 21 12 15 16 13 6 10 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 0.57 13 0.12 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 23 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.48 5 -0.73 6 0.36 8 0.36 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 11 12 hydrophobe 6 13 15 16 17 18 19 rings 6 4 5 6 8 9 10 rings 19 2 0 2 0 0 0 0 1 6