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openeye.com 2012.11.26 96.1518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.136 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18266156410689942029 10119406 146 18334862667363383702 12633046 712 18115876380453174036 13165053 103 18411419488456972230 14040222 220 17974584781271497031 14279260 333 18339356375248555254 15064986 266 18411706478962189156 15274700 242 18265332816181598299 16067689 391 18411698807038100070 18603816 31 18271802402170097597 19311894 1 17985530372745694375 20764821 26 18120939662402207777 3383291 50 18410849975809009178 35225 105 16166031159760519055 354706 132 17822003186938535631 44802255 64 15936410026882135483 513202 73 18189353384347610202 6376802 137 17632578270721341897 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.14 19.71 5.74 2.44 53.64 2.41 -0.19 -13.89 -7.02 -4 2.65 -5.25 -2.49 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1737.747 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 438.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 171 45 59 163 153 194 114 76 44 15 157 55 175 116 91 56 2 144 86 42 161 180 138 162 155 84 108 176 173 77 87 142 9 103 90 133 102 24 131 145 97 169 37 17 151 167 11 23 174 123 71 187 105 158 190 22 73 25 159 68 94 104 70 143 51 48 186 191 36 101 120 183 121 136 170 172 166 149 41 128 4 139 117 179 98 7 12 112 16 182 92 110 181 135 31 96 196 49 148 20 81 99 62 140 85 129 193 30 126 79 111 188 150 83 119 82 195 74 34 115 184 6 29 156 177 50 152 118 14 64 27 26 107 53 130 61 78 38 146 147 60 127 160 141 69 168 5 58 178 72 33 95 185 47 125 88 63 52 46 32 154 40 132 67 10 106 93 134 57 124 122 164 66 19 109 165 113 13 137 8 189 21 35 192 39 28 43 89 3 75 54 18 80 100 65 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 62 1 -0.57 10 0.45 11 0.17 12 0.14 13 -0.18 14 0.05 15 0.27 16 0.01 17 -0.11 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.62 23 -0.14 24 0.3 25 -0.15 26 -0.15 27 0.12 28 0.14 29 -0.15 3 0.33 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.69 4 -0.9 40 -0.15 41 0.3 44 0.15 45 0.36 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 56 0.37 57 0.15 58 0.15 6 -0.73 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.37 8 -0.73 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 1 8 donor 3 3 5 12 cation 5 3 5 9 11 12 rings 6 14 20 21 25 26 27 rings 6 23 29 30 32 33 34 rings 6 3 12 13 16 17 19 rings 6 31 35 36 37 38 40 rings 41 0 0 0 0 0 0 0 1 6