18368872 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 8 8 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 34 16 4 5 9 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 13 14 28 16 29 30 15 31 15 32 33 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 29 30 31 32 33 34 -1.6377 -1.8151 1.0703 1.95 1.8232 3.2832 3.157 4.0231 -0.261 -1.4153 -0.3199 -1.3768 -2.6283 -1.5328 -2.6871 -1.633 0.8884 1.4296 2.2009 2.0099 1.2221 3.1046 3.9103 3.6954 2.9709 4.3271 4.9407 0.5479 -0.44 -2.1619 -3.5366 -1.5782 -3.6313 -1.8026 3.5358 1.9135 -0.0825 -0.6059 -0.1409 0.1374 0.6004 0.0853 -0.8084 -0.1521 -2.1511 1.2849 -0.8386 -2.8376 -2.1813 2.2411 0.9708 -0.5063 -1.6644 -1.1876 0.2838 1.1833 -0.2983 0.4864 1.673 -0.9479 0.6809 -2.7208 1.5607 1.4626 -0.3404 -3.885 -2.7162 4.1556 0.1353 -1.4429 -0.0309 -1.1798 1.3099 -1.2453 1.2339 0.0881 0.0362 0.4636 -0.3371 0.8687 0.5176 -0.2831 0.1442 -0.2784 -0.2784 -2.1404 -1.0531 1.5849 2.1214 -1.5236 -2.0315 2.1815 1.0989 0.2968 0.0235 -0.6469 1.3588 1.6159 0.8463 -0.567 0.1873 -0.607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0118496800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.2207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17692852235261439440 10989021 7 18050289464036821505 11132069 177 18201158874537814330 11578080 2 17029618334615502103 11725454 13 16839891878505041304 12173636 292 18268153045895009893 13296909 8 18189035595358951760 13380537 58 18338792304302777434 13583140 156 17843370039371846154 13764800 53 18337394829277026753 14181834 199 17402880615354610607 14614273 12 18411140199596677943 15219456 202 17417539128293114298 15490181 7 18196382420139019195 15490181 8 17905314131629969419 16752209 62 18334282176277891087 16945 1 18410857684958436795 17357779 13 18057868333537080479 19049666 15 17987809501330541222 19868273 325 18265899248873708283 20388701 513 18340196500889517154 20510252 161 18413109471987219808 20600515 1 18055640774202523347 20711985 344 18410011061073614651 21029758 27 18118977029461698675 21524375 3 17972597684581747961 220403 375 18047465630540607923 22112679 90 18121238707388493047 22802520 49 17916313753370627436 22907989 373 18409730672723610972 23402539 116 18271800293415229079 23419403 2 17268875346596475457 23526113 38 17559403452894948990 23557571 272 18341614875485164616 23559900 14 18201730561267021038 23598294 1 18335696148220428219 25 1 17627801807463047032 2748010 2 18122641456571390455 350125 39 18050299076279456403 6049 1 17988932188733500936 6442390 28 18054526724564079321 7364860 26 17260475189218582011 77492 1 17676767673274857738 81228 2 18339933709057617003 84936 182 17478322033304316448 90316 7 18338228383581246049 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 5.33 3.03 1.2 4.81 1.83 -0.07 -0.74 0.19 -3.59 -0.51 0.68 0.22 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 662.022 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 12 23 13 21 18 20 22 14 6 5 10 7 15 4 3 1 11 19 9 16 17 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 -0.14 11 -0.15 12 0.2 13 -0.15 14 -0.15 15 -0.15 16 0.66 2 -0.57 28 0.15 3 0.14 31 0.15 32 0.15 33 0.15 34 0.5 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 16 anion 6 3 4 5 6 7 8 rings 6 9 10 11 13 14 15 rings 16 0 0 0 0 0 0 0 1 1