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ncbi.nlm.nih.gov 2012.11.26 10119406 146 18260548931263047691 10299344 5 15140671497324045641 106641 1 13614519666788089748 10670039 82 18261390023451519189 10674148 151 17676202494455047216 11273773 46 18334017185280479530 11297750 10 18202273694073573568 11408170 108 17417823798746839870 11456790 92 17561094622253746859 11524674 6 17775004622006263439 117089 54 17699862718424497542 12236239 1 17168420562500495549 12592606 108 18411699915260799567 12643181 29 18410008883467374746 12741549 16 16917348125685042128 12758862 56 18261670466907624424 13540713 4 15480727230262415972 13540713 5 15431700011016835644 13668630 136 17967252005366474420 13673619 4 18413670206228802152 13685833 64 18413389847943133768 13914758 101 16773807995549485649 14202775 3 18337393846721916347 14216079 64 18412827963405397958 14251764 18 17775288283142432680 14294032 229 17677886834922268349 14347424 109 17560797771484241136 14428016 248 12035726497228589063 14856354 85 15791733044884817427 15183329 4 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6138700 20 18408041823348422095 6438161 24 18411697682610547978 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.08 27.62 2.49 1.11 23.04 1.62 -0.05 17.72 3 3.15 -0.22 0.02 -0.2 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.7 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 71 18 61 82 19 7 84 77 45 40 4 79 70 41 37 28 46 49 13 53 75 62 81 57 66 42 85 26 52 63 6 14 33 47 54 25 35 22 31 64 16 58 10 67 43 44 56 69 68 12 80 38 50 60 76 74 55 15 78 8 11 72 3 32 39 73 51 24 34 83 65 2 27 9 21 59 29 17 30 20 5 36 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.24 10 0.12 11 0.62 12 0.03 13 -0.18 14 0.58 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 0.19 26 0.57 27 0.3 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 42 0.37 5 -0.57 6 -0.57 7 -0.24 8 -0.73 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 7 9 11 14 rings 6 10 18 19 22 23 25 rings 6 12 15 16 17 20 21 rings 28 0 0 0 1 1 0 0 1 2