53383100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 11 14 7 8 11 5 6 9 24 7 25 26 8 27 28 29 30 31 32 10 33 34 12 13 14 15 35 16 36 17 18 37 18 38 19 20 39 21 40 22 41 23 42 23 43 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 2.9889 3.4107 0.9431 -1.7619 -0.9444 -0.8247 0.1023 0.2221 -2.7582 -3.8873 2.3239 -5.0423 -3.7794 3.0981 -6.0895 -4.8264 3.4603 -5.9815 3.0731 4.1883 3.4138 4.5291 4.1419 -2.3073 -1.6061 -0.4418 -1.384 -0.3154 -0.3815 0.7139 0.8952 -0.2618 -2.2622 -3.1869 -5.1377 -2.8904 -6.9887 -4.7434 -6.7969 2.5053 4.4991 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Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 249.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 10 51 47 80 97 95 82 5 34 87 79 57 89 49 23 27 94 65 73 58 84 21 86 32 15 54 68 92 25 39 53 96 85 63 83 70 71 42 76 88 90 93 17 37 38 55 41 3 60 6 9 91 7 31 67 74 59 66 13 44 69 18 22 28 62 98 78 99 45 35 40 56 11 20 72 81 29 36 16 48 50 61 14 64 52 4 46 12 77 75 26 2 19 8 33 43 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 -0.14 11 0.63 12 -0.15 13 -0.15 14 0.48 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.66 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 7 0.3 8 0.3 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 6 10 12 13 15 16 18 rings 6 17 19 20 21 22 23 rings 6 3 4 5 6 7 8 rings 23 0 0 0 0 0 0 0 1 1