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-0.8617 0.0581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0372583E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18047492280944892829 102385 1 18193276527398101146 10411042 1 18194402191260596658 1100329 8 18339648953184814842 11045515 52 18119526544255894510 11049842 53 17683259314885877940 11265709 11 18267868272372547910 11331351 85 17629766673296056175 11421498 54 12108074327649581103 11578080 2 13558302680979005100 11582403 64 16340020030685167120 12166972 35 18271239435627533867 12173636 292 17545599414709207532 12236239 1 17631442394085511079 12293681 160 18118432629830816302 12422481 6 17897699154614869688 12516196 113 18267582416392454563 12730499 353 18265624358756783939 12788726 201 17326878587343710347 12930653 34 17904207271329357459 13004483 165 17906723709737378171 13134695 92 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7 1.8.3 OEShape openeye.com 2012.11.26 270.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 30 39 10 31 22 35 23 14 33 26 29 37 16 36 12 8 17 2 21 43 18 41 13 3 25 28 27 42 4 5 20 34 38 15 7 6 32 11 24 40 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.36 12 0.48 13 0.37 14 0.37 15 0.41 16 0.27 17 0.27 19 0.31 2 -0.84 20 0.27 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 3 -0.81 4 -0.62 48 0.15 49 0.15 5 -0.62 50 0.15 6 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 3 cation 3 2 4 15 cation 3 4 5 12 cation 6 18 19 21 22 23 24 rings 6 2 3 13 14 16 17 rings 6 4 5 12 15 18 19 rings 6 6 7 8 9 10 11 rings 25 0 0 0 0 0 0 0 1 1