3171 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 7 8 8 9 9 10 10 11 11 13 14 14 7 23 12 24 13 25 15 26 12 8 20 21 8 9 16 12 17 10 11 13 18 14 19 15 15 22 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 7 1 8 9 16 3 1 8 6 7 12 17 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 1.8471 3.0438 -3.2452 -3.787 2.1756 1.7916 1.2902 2.2845 -0.076 -1.0367 -0.3246 2.4745 -2.2927 -1.5805 -2.5646 1.1604 3.2697 -0.8255 0.426 2.4961 1.6656 -1.7862 2.7018 3.1691 -2.8793 -4.3417 0.3146 1.4029 -1.6417 1.0645 0.4319 -1.931 -0.607 -0.8566 -0.1612 -1.1166 1.1893 0.3667 -0.7065 1.5993 0.6514 -1.5394 -1.1363 -2.1737 1.9436 -2.1512 -2.7807 2.6586 -0.0452 2.1861 -2.5263 0.2783 -2.12 0.1845 0.2984 0.63 2.0402 0.8386 -1.1797 -0.0297 -0.6933 -0.4205 -0.5353 0.8543 0.0271 -0.088 0.1934 -1.746 -0.421 -0.5563 -0.7491 1.542 0.2898 0.0395 -2.4128 0.7617 0.1268 0.7748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C6300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.0096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.813 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 17346604096729528564 10857977 72 18413109489372739181 11031198 65 15841834451633827732 12251169 10 18338510824883393530 12326174 3 15912488970288025022 12382932 28 18410572894498841921 12696612 119 18343295994145904400 12932764 1 18335427811627777437 13538477 17 18187378609686918799 15219456 202 17775292659492061110 15775835 57 18412547582816848034 16945 1 18189325793007967805 17804303 29 18048880688920583478 18186145 218 17416976010988890649 20361792 2 16009307600374375094 20528008 55 18271518724323374757 20559304 39 17968672526802023181 20653085 51 10735879508174529535 20671657 53 11603093887335566338 20715346 28 17846509140241298815 21501925 9 18337954618645941695 22445834 79 17969501494092252211 23175994 123 16772407114693446334 23388829 49 17982157122373361991 2748010 2 18271817808634227543 369184 2 18339071606131505397 549884 4 12463566313785903674 7364860 26 18270123392449303798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 274.37 5.17 1.67 1.34 1.96 0.17 -0.11 -0.45 1.47 0.33 0.2 -1.14 -0.08 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 575.525 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 154.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 38 20 30 12 26 36 6 23 31 37 15 34 19 5 16 10 27 24 13 35 7 18 32 29 11 33 9 22 17 2 28 14 4 21 8 1 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.68 10 -0.15 11 -0.15 12 0.66 13 0.08 14 -0.15 15 0.08 18 0.15 19 0.15 2 -0.65 20 0.36 21 0.36 22 0.15 23 0.4 24 0.5 25 0.45 26 0.45 3 -0.53 4 -0.53 5 -0.57 6 -0.99 7 0.42 8 0.33 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 3 2 5 12 anion 6 9 10 11 13 14 15 rings 15 2 0 2 0 0 0 0 1 10