6292 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 8 7 7 6 6 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 2 2 2 3 3 4 4 5 6 6 6 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 7 4 5 7 5 9 8 10 12 7 9 11 13 15 14 16 20 18 21 22 23 24 17 25 19 26 27 28 29 17 30 31 19 32 33 2 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.126 0.3735 -1.4155 1.7883 -0.1498 -1.9239 -0.4785 2.4778 -2.3289 2.4533 -2.8656 0.7681 3.8506 -3.6948 1.7816 3.8261 4.5248 -4.223 -4.638 1.918 -2.5627 1.5049 1.2921 0.1981 4.4107 -4.0336 1.3245 2.4745 1.0091 4.3511 5.5937 -4.9567 -5.6954 -2.0643 0.2377 1.7999 -0.015 1.5323 -0.59 -0.8872 -0.1394 0.7415 -0.1337 -1.6258 2.7299 -0.3861 1.0285 -0.0151 -0.3803 -0.5066 -1.3263 -0.0001 -0.037 -2.6669 2.7325 2.6829 3.6625 -0.4871 2.0596 0.9739 -0.1409 -0.7841 -0.474 -0.6987 -2.1271 0.2341 0.2085 0.1926 0.0527 0.186 0.1536 0.1111 0.1956 -1.0145 0.0183 1.4012 0.0984 0.2914 -1.0001 -0.0873 -2.3309 1.4157 0.2151 -0.0066 -0.1007 2.342 0.1666 -0.5159 1.25 0.2476 -1.926 -0.1565 -2.4358 -3.1703 -2.4325 2.3619 0.2267 -0.0169 -0.1825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000189400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.6809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18187081758912125419 11132069 177 18412262813858638545 11543360 7 15864073225647054443 12236239 1 17748827393527072218 12553582 1 18408608050272317073 13134695 92 15719393928050421926 13140716 1 18338801234046305345 13538477 17 17967537908296289778 13862211 1 18410285930849787267 14115302 16 17822296815754801786 14252887 29 17632302263147768726 14289901 80 15626221295279625835 14386348 63 17989210330187881518 15196674 1 18410572933306664777 15375358 24 17917709080696777237 15536298 74 18269833275724067457 15848700 24 18272085015291782581 16752209 62 18334293149882298755 16945 1 18411141303619622345 17804303 29 18410009966289340905 18186145 218 18114456855454909885 19141452 34 17704071832932784927 19862831 5 17967258597835266742 200 152 16732982007480800216 20028762 73 18057605572060939551 20233049 118 18260830405769636156 20279233 1 17775005682578088511 204376 136 15841259450403067878 20600515 1 18341610434204287136 20645476 183 17531257200421741435 20905425 154 18054229830190701606 21033648 29 17060044931049575219 21267235 1 18409736183736447803 22854114 59 16415476056244939786 23184049 29 18121777506751735259 232386 152 18335701667132044780 2334 1 18122343747056124793 23402539 116 18343293765036590630 23532345 42 18343860035105168184 23557571 272 18130514020124711276 23559900 14 18342743966847977766 2748010 2 18193553591896137361 296302 2 15697997457163811523 3286 77 18261385715313841591 335352 9 18410854352823373117 4340502 62 15123507042925299319 43471831 8 18262794051838169842 474 4 13685140229615721066 5104073 3 18268153226989823771 5902787 121 18410291453660446993 69090 78 17346590893947527719 7364860 26 18055916734378182272 7495541 125 17749682895283329921 77492 1 17676492713868770312 81228 2 18056781848118196000 8272917 22 14548750473124911677 9709674 26 18122341547932519131 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 375.18 8.35 1.87 1.25 1.67 0.87 0.49 -2.25 -0.28 0.94 -0.2 -1.57 -0.1 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 827.344 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.15 12 0.06 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.24 20 0.15 21 0.15 25 0.15 26 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 4 0.12 5 0.45 6 0.09 7 0.54 8 -0.14 9 0.18 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 4 1 1 acceptor 6 2 3 5 6 7 9 rings 6 4 8 10 13 16 17 rings 6 6 9 11 14 18 19 rings 19 0 0 0 0 0 0 0 1 1