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2012.11.26 214.6961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122624947645967562 10074138 170 17470702439219290554 10411042 1 18410855447370152902 10688039 33 18187085031539905837 1100329 8 18195245744180238982 12107183 9 18341624677196594713 12166972 35 18129945697541502619 12422481 6 17986399888674217811 12516196 113 18409728469500644859 12553582 1 18339350951105319078 12788726 201 18261670368519145306 13004483 165 18339071601588995106 13140716 1 18050843618250687576 13590594 115 18410015438188913745 13692114 37 17691669109637866273 13782708 43 17531256118913208795 13785724 45 18269568164541313983 138480 1 14952654570745422772 14117953 113 18271530810561702479 14394314 77 18412830191844779769 14790565 3 17400367135747481916 14866123 147 17545031607216657850 14955137 171 18338803411019970831 15042514 8 18194120703044971648 15927050 60 17620478343136761764 16087824 20 18339081485153015253 16992752 21 18338244756909896574 17492 89 18120933911236133914 17980427 26 17694493050318475973 18393751 57 18123162827990639194 18681886 176 18270677687806344187 19301679 30 18266179426844882875 19319366 153 18114465677745549566 20028762 73 18131351942511885143 20642791 178 17614279292369568676 20739085 24 18342182188935253271 21033648 29 17241869073703047231 21267235 1 18411141312478946126 21344244 78 18338501010978100818 21478907 32 18337389335908152161 22033318 11 18055106249260189281 22223350 30 17765977425573274344 23558518 356 18046354037338490410 23559900 14 18193833962945102795 23845131 108 17402051093761198033 24771293 8 18058722645450136192 3380486 145 18265067846859749417 345986 75 18115290190468520690 350125 39 18413110575772949436 3680242 22 18339935865532236547 3886686 26 16470616860900696552 4015057 19 18263923405689703787 4058900 60 17614571761935082052 463206 1 18263362645674062314 5104073 3 18197770000061611962 6058803 2 17914058861855787247 6086070 43 18263902437875415367 67856867 119 18200031897443376259 79837 15 17547570383902286752 9777508 108 17764592014714803937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.58 11.97 5.76 0.88 11.51 7.43 -0.1 -11.62 -2.83 -3.23 -0.36 0.16 -0.49 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1332.913 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 0.01 12 0.49 13 -0.04 14 0.01 15 0.28 17 0.1 18 0.14 19 0.62 2 -0.36 20 -0.15 21 -0.15 22 0.69 23 -0.15 24 -0.15 25 0.09 26 -0.14 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.4 36 0.37 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.15 6 -0.5 7 -0.62 8 -0.54 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 1 9 donor 3 5 7 12 cation 5 5 6 10 12 13 rings 6 16 20 21 25 26 27 rings 6 17 23 24 28 29 30 rings 6 7 10 11 12 14 15 rings 6 8 9 14 15 19 22 rings 31 0 0 0 1 1 0 0 1 65