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17095520691258638378 465052 167 11530487718056645522 5104073 3 17676201394474103338 5470011 282 12175608599564689393 5718773 13 8213846073712477329 59682541 35 17530972393209623489 59682541 52 16415490316079740734 6328613 192 18411417336392851056 636775 72 18194962079197988536 8863177 126 10881698917687636989 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.26 22.77 2.88 1.14 2.95 1.7 0.11 21.69 -3.21 0.25 0.41 0.37 -0.27 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1074.507 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 14 29 20 38 17 25 32 26 36 19 30 28 34 9 31 18 24 22 33 27 37 23 35 3 15 8 12 5 7 4 16 13 10 11 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.18 10 0.27 11 0.2 12 0.41 13 -0.14 14 0.23 15 0.04 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.07 25 0.48 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 6 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 cation 1 4 acceptor 1 5 acceptor 5 2 4 11 14 15 rings 6 13 16 17 20 21 24 rings 6 14 15 18 19 22 23 rings 6 3 6 7 8 9 10 rings 25 0 0 0 0 0 0 0 1 1