6074229 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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 13 13 13 14 15 15 16 16 17 17 18 14 8 10 12 8 12 13 10 12 20 8 9 10 11 19 14 15 21 22 23 16 17 24 18 25 18 26 27 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 7 8 10 9 11 19 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 -1.8001 -0.1896 1.8085 4.4445 2.1309 3.0868 0.7032 0.8102 -0.5144 1.8857 -1.7917 3.2994 2.2873 -2.4626 -2.3088 -3.6719 -3.518 -4.1995 -0.6335 3.9243 3.3329 1.7246 1.8631 -1.7908 -4.2181 -3.9288 -5.1409 -0.8569 1.4616 -2.832 0.8788 1.2226 -0.938 -0.7262 0.7474 -1.2782 -1.6151 -0.5501 0.4322 2.6653 -0.2956 -0.1218 0.3992 0.5732 0.8337 -2.3524 -1.5135 2.9786 3.1743 2.9561 -0.3167 0.6124 0.9116 1.3749 -2.6119 -0.0301 0.3926 -0.134 -0.0562 0.1307 0.1974 0.0295 0.3018 0.2532 0.2671 -0.0269 -0.2129 -0.9215 1.4833 -0.8942 1.5103 0.3218 0.4272 0.1576 -0.1685 0.5763 -1.1793 2.4191 -1.8097 2.457 0.3431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005CAF7500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.1636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18409166593220131466 11471102 20 18408040693392202154 11543360 7 16128376042703349232 11640471 11 17989210360490042281 12236239 1 17989487403429599673 13140716 1 18263927816241009968 13538477 17 17489575784164858327 13581323 91 14418132915666900163 15219456 202 17967254174103315451 15309172 13 18334861657465320347 15653759 3 16805323301256882217 15775835 57 18202566176754946481 16752209 62 16844994793679585679 16945 1 18408603651983108874 17844478 74 17458347416342259805 1813 80 17768819667263395222 18186145 218 18339650048143044916 18219364 16 18114178678664851315 19049666 15 17314781898133609491 19784866 34 18409448132979917696 20645476 183 17988918985956781551 20645477 70 18335977562946757638 21486144 27 18113616798401048775 21639500 275 18336816567622367526 23175994 123 17972320607694051675 23402539 116 16056597643151810201 23557571 272 16055449847011166715 23559900 14 16081649942107036458 23598291 2 18059286552954833583 25 1 18334010601274475306 2748010 2 18047197629013331466 34934 24 18272650134240754544 350125 39 17975144441216392394 474 4 18410855507494374880 602551 16 15792312482378827545 633830 44 18341901843809482316 77492 1 17917425398291674531 81228 2 16893677577637780026 8272917 22 18268155266740897579 90525 40 17703791440023932991 9981440 41 16836260496393989016 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 348.8 7.08 2.07 1.5 0.61 0.05 0.78 -2.23 -0.25 1.84 0.04 -1.71 0.45 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 739.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.11 10 0.62 11 0.03 12 0.69 13 0.3 14 0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 anion 6 11 14 15 16 17 18 rings 6 5 6 7 8 10 12 rings 18 0 0 0 1 1 0 0 1 3