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2019.06.18 114.8876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18200872852002880021 10032420 55 18272931635293120720 10190108 129 18339663186574299145 102385 1 18194397793203237239 10906281 52 18187655725525038003 10930396 42 18052233375321324824 11578080 2 18195541293585307205 12058002 1 17532397355367062099 12788726 201 18411417358189343504 13140716 1 18195235852780879147 13149001 5 17691676797438947871 13617811 41 18337670931191543572 13911987 19 18262511636437253223 140371 6 18260277373296484913 14251757 5 18120659291115943620 14790565 3 18266180715355722229 14840074 17 18336833099120431463 14955137 171 18122632922909301195 15575132 122 18187363272337943772 18785283 64 17905051352582802592 20600515 1 17983860265779525529 20642791 178 18193555567781813706 20764821 26 18124870157908507211 21330990 113 18341606053601148889 22907989 373 18337660984158322292 23558518 356 18192706740119657187 23559900 14 17981026536346294274 266924 87 18411134714891714615 283562 15 18411139168524932605 3027735 51 18411418410255669609 3380486 145 18341033200017665111 350125 39 18340768148389316970 460360 51 18195240014493263363 469060 322 18335713757945550777 59755656 215 18343865519578269998 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 681.86 11.03 5.62 1.87 5.56 0.2 0.14 -2.79 1.78 -2.41 -0.53 0.74 -0.83 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1437.93 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 385.1 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 108 39 58 106 79 97 45 36 127 35 70 14 5 119 38 74 101 61 67 115 4 46 93 104 42 125 132 19 24 88 66 23 68 47 121 89 40 69 82 52 56 130 91 63 114 102 105 20 31 48 59 55 90 109 117 99 83 122 29 16 43 3 128 7 133 111 100 123 85 32 10 11 107 75 96 110 44 87 30 64 51 28 124 71 54 116 60 49 12 9 76 34 84 92 86 18 41 62 6 50 113 57 13 103 65 129 78 126 53 25 131 98 37 94 118 81 112 135 80 95 21 2 73 120 26 15 72 22 8 134 17 27 77 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 16 0.5 17 0.57 18 0.36 19 0.57 2 -0.57 21 -0.14 22 0.48 23 0.06 24 0.57 25 -0.14 26 -0.15 27 -0.04 28 -0.15 29 -0.15 3 -0.28 30 -0.14 31 0.14 32 -0.15 33 0.14 34 -0.15 35 -0.01 38 0.37 4 -0.57 5 -0.73 6 -0.66 62 0.37 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.73 73 0.15 74 0.15 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 3 8 11 12 hydrophobe 4 9 13 14 15 hydrophobe 5 3 27 32 34 35 rings 5 7 18 20 23 24 rings 6 21 25 26 28 29 30 rings 35 2 2 0 0 0 0 0 1 6