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Software 2019.06.18 111.7029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18115601481376932985 10864689 126 18120369853164773829 10906281 52 18118685654595777226 11093857 5 18262798450301035657 13140716 1 17683801391113110746 13383665 225 18188508968249882364 13782708 43 18342179912350106370 13811026 1 18411410692431813499 15064986 96 18201707463354929226 15219648 60 18119543269396973036 15968369 153 18268147737515359365 18608769 82 18410569621538811064 19311894 1 18123479276005247621 22393880 68 18193271897675550221 4144715 1 18340487747133967969 484989 97 18339930307855254186 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 810.32 16.39 6.18 1.88 18.53 3.52 0.04 -7.26 -0.62 -1.45 1.32 -2.11 -0.76 5.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1760.777 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 34 65 30 120 11 112 110 127 17 116 146 19 24 100 69 41 52 38 29 81 45 76 90 74 67 125 94 147 84 136 47 145 16 36 26 144 27 148 44 62 98 133 140 10 37 55 134 60 77 68 72 33 115 128 149 142 8 101 83 130 64 105 75 92 141 109 50 12 86 93 25 117 18 43 22 31 107 106 139 114 70 61 143 111 96 23 132 14 79 58 82 126 85 73 39 49 137 102 97 3 66 78 42 124 118 91 13 32 119 2 28 71 53 122 9 51 103 129 135 7 121 40 6 59 113 5 87 88 138 80 57 131 63 54 108 21 48 15 104 89 4 95 99 123 20 35 46 56 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 58 1 -0.43 10 -0.24 11 -0.15 12 0.26 13 -0.14 14 -0.14 15 0.3 16 -0.15 17 -0.15 18 0.81 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.3 3 -0.43 30 -0.15 31 -0.15 32 0.78 33 0.28 35 0.42 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 62 0.15 63 0.15 7 -0.18 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 0.47 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 7 9 10 11 rings 6 13 21 23 25 27 30 rings 6 14 22 24 26 28 31 rings 6 36 37 38 39 40 41 rings 6 9 11 16 17 19 20 rings 41 0 0 0 0 0 0 0 1 1