637775 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 10 11 12 12 13 13 14 14 14 15 15 15 7 14 8 15 9 21 16 28 16 10 11 12 9 10 9 11 17 18 13 19 16 20 22 23 24 25 26 27 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 12 6 19 13 20 16 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 24 25 26 27 28 2.7115 1.9137 3.6805 -4.9576 -4.6754 -0.4018 1.8561 1.4535 2.3403 0.485 0.0825 -1.8314 -2.8016 2.1348 2.232 -4.222 0.0557 -0.5757 -2.1154 -2.5965 4.1359 1.6278 1.4853 2.9588 1.3419 3.0208 2.5929 -5.9137 2.1823 -2.5326 -0.3997 -0.632 0.7231 0.2705 1.1221 -1.2563 -0.1797 1.3471 -1.0312 0.5052 -0.3629 3.4796 -3.2272 -0.0084 2.3389 -1.8958 1.4613 -1.312 0.4598 3.598 3.7239 4.2008 -3.3324 -2.7043 -4.2248 -0.4284 -0.0467 -0.3101 -0.3018 -0.9246 0.8889 0.0666 -0.0521 -0.1855 -0.1808 0.0715 -0.0619 0.1956 -0.1675 0.089 0.8941 0.0253 0.1721 -0.0517 0.6311 -0.6496 -0.2771 1.0527 -0.7586 0.0743 1.5225 1.4442 0.6291 -0.8413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BB4F00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2669 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18412823603375074565 11265709 11 18048597023679409090 11471102 20 18410855481608494052 12532896 13 17979353385008092124 13140716 1 18265892639187760096 13380536 305 18338803415720938228 13862211 1 18410853218883733782 13955234 65 18409730677292748331 14251717 144 18412543232136296375 14576447 43 18342729745995314191 15442244 35 18196658384878242161 16945 1 18410011026966791374 18186145 218 18407760348303198197 20645477 70 18342740723831268631 20871998 22 17982453698397654070 21054139 6 18055338391451551711 21499 59 18194398020773213637 21524375 3 18127690641636477148 221490 88 18337399330529489843 2255824 54 18412546526328785078 22854114 111 18412265064321593149 2334 1 17978794833032434558 23402655 69 18341612595010518005 23532345 1 18409449228323276177 23558518 356 17614277097746021864 257057 1 17976252440021331042 2748010 2 18048049741887521886 3060560 45 18410858797808387700 3071541 37 18334583464218118340 3091708 16 9183400923973144784 33824 294 18409447015908807499 474 4 18338795748798418817 581208 293 18412539942249447713 58807428 26 18195504086963922656 633830 44 18200321051157266701 7364860 26 18411982455531226762 81228 2 17260462574867900816 81539 233 18261108637961674788 8272917 22 18412833481873689021 84936 182 18058451070030846913 9999458 23 18336549408104035724 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.93 7.5 3.16 0.74 11.87 0.21 -0.04 -0.01 0.27 -4.71 -0.55 0.25 -0.16 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 623.887 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 4 3 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.36 10 -0.15 11 -0.15 12 -0.18 13 -0.14 14 0.28 15 0.28 16 0.71 17 0.15 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.45 28 0.5 3 -0.53 4 -0.65 5 -0.57 6 0.03 7 0.08 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 16 anion 6 6 7 8 9 10 11 rings 16 0 0 0 1 1 0 0 1 2