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ncbi.nlm.nih.gov 2012.11.26 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 143 16081081572674812815 11456790 92 8286198410203210903 11607047 191 14851603289185813594 12107183 9 9727628436884515107 12124843 1 18270401577681454008 13553643 46 12901541351942301727 14118638 360 18336824191706588491 14279260 333 13398638220869548183 14664723 55 18041572407852367564 150020 25 18412258463484516723 15247644 1 15697999660872789503 15289351 153 18334295332786144770 15538507 75 11746925500554834908 15890870 6 17748828531862470554 16992752 21 18343295952240651993 1818759 1 13973968697211386446 19315958 150 11963387418832829161 20105231 36 14549016611454104751 20771845 65 13110959838891058626 25269216 80 17346880031678410739 306946 40 15574709197394369695 3711267 37 17023202522098122892 397638 26 8862938403925549615 3986486 107 18272940397606731072 4516262 110 17458341932044232314 4756326 101 14345782830942459863 5028188 123 17846504708130656505 54039377 194 14117801314524366930 5719381 82 13398634948558181454 57828716 72 16298378077453216455 5937810 71 18269850739726069480 6057620 51 18334571314093573227 6058803 2 17759508977704110035 6636735 143 13335035935473747688 6673363 416 18412269432393355033 9953998 17 11169917207938580088 9980921 7 17312823788294609159 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 819.45 48.9 3.42 2.37 41.75 3.2 -1.34 2.86 -55.71 -4.61 2.38 -1.55 -0.54 -4.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1774.873 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 453.8 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 5 13 14 32 20 53 18 56 49 17 46 42 52 21 24 10 54 64 60 23 30 51 16 8 55 37 50 47 61 31 15 11 4 57 25 12 19 45 41 39 43 28 36 65 62 27 2 48 6 34 33 38 63 58 44 9 26 59 22 29 35 7 1 40 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.08 10 -0.49 11 -0.57 12 -0.55 13 -0.57 14 -0.1 15 -0.2 16 -0.2 17 0.63 18 0.27 19 0.27 2 -0.34 20 0.37 21 0.37 22 0.27 23 0.1 24 0.28 25 0.44 26 -0.15 27 -0.15 28 -0.14 29 0.09 3 -0.34 30 -0.15 31 0.23 32 1.16 33 0.3 34 0.54 35 -0.15 36 0.31 37 0.12 38 -0.15 4 -0.34 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.57 57 0.37 6 -0.68 62 0.15 63 0.15 64 0.15 65 0.4 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 8 -0.81 9 -0.84 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 12 donor 1 13 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 cation 5 1 11 25 31 33 rings 6 13 31 33 35 36 38 rings 6 23 26 27 28 29 30 rings 6 37 39 40 41 42 43 rings 6 8 9 18 19 20 21 rings 43 0 0 0 0 0 0 0 1 6