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23522609 53 18056225607189105969 23559900 14 18264204879864717112 23569943 247 17679297473115225459 23576562 1 14057586616333002611 28498 318 18335137575592964117 2916195 48 11239996754482334293 29717793 49 17821729442011615124 3004659 81 18333728018407147152 33382 64 18411980230970341162 33532 11 18409448094399454995 3411729 13 15840406272677903440 34797466 226 16950286242910140604 4072396 5 16630529531005381268 4073 2 18125998514568109880 4340502 62 14189577429243131460 445580 126 8574426492451398718 46194498 28 17095243644060452582 465052 167 18272370841792992414 5104073 3 14763806112954915339 5718773 13 17970060042743906266 59755656 215 17095521786206078587 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 449.85 21.58 2.01 1.08 29.74 0.6 -0.19 13.06 3.57 -3.7 -0.12 0.83 -0.16 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 951.705 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 251.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 104 114 103 108 116 7 56 118 46 27 92 112 40 4 17 127 123 26 22 107 98 84 72 87 106 68 120 119 18 86 55 115 42 101 99 125 41 51 47 91 77 69 82 78 96 15 89 30 121 65 13 16 29 79 9 12 105 38 60 113 33 110 21 43 24 100 70 36 94 28 45 35 37 31 102 53 81 49 75 95 63 11 48 25 88 83 124 122 76 97 3 54 61 111 20 73 57 23 126 52 44 74 90 93 62 128 67 10 39 117 5 6 66 14 58 34 85 32 71 109 19 80 64 8 50 59 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.36 10 0.4 11 -0.15 12 -0.15 13 0.09 14 -0.28 15 -0.15 16 -0.15 17 0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.71 23 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.09 6 0.08 7 0.42 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 4 acceptor 6 13 15 16 19 20 21 rings 6 5 6 8 9 11 12 rings 23 0 0 0 1 1 0 0 1 1