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1.579 -1.4753 2.4978 0.9767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A1C4E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.3865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123187901261574405 10190108 129 18341608269777744255 11135926 11 18339631322243578855 11443803 9 18261663866365959720 11456790 92 11527951170464195077 11607047 403 18114181909076889590 11963148 33 18340194255165369303 12758862 56 10159699092729508788 1361 4 18411416203671588735 13692114 37 18338508759220571234 14017579 153 18271531991029726199 14118638 360 18201435845001400365 14150023 79 18408322168691133862 15347591 1 18195245521396119789 15461852 350 16298383583189624685 15664458 157 18265893734473629484 15840311 113 13623533480740795006 18365409 1 18267584791778272030 20775438 99 18260833666051410107 21344244 246 18269559343516933174 22311459 1 18411980278115598933 23569917 315 18342181017111314886 335507 130 18333735741492068605 50009960 94 17972296453331151811 6081469 158 7997701900302161464 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 790.63 26.15 5.2 1.55 40.08 8.31 0.2 -7.64 -3.14 -5.52 -0.68 -0.3 0.57 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1708.314 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 429.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 134 125 133 230 72 169 94 35 149 186 15 135 185 188 128 203 92 69 207 202 191 231 59 102 208 88 97 196 48 179 36 121 195 96 156 58 98 144 170 21 87 83 157 93 180 226 118 201 116 212 49 194 222 198 42 91 68 108 147 17 117 190 146 47 162 171 189 109 70 22 126 219 63 177 221 45 224 84 182 199 13 184 60 82 220 37 192 176 210 51 107 71 73 67 110 79 53 46 99 25 66 39 183 172 161 64 55 136 152 216 225 130 132 24 131 211 129 61 153 52 139 23 187 138 200 29 148 50 85 204 31 90 104 115 65 159 95 223 43 106 158 127 105 41 80 218 103 214 101 151 44 155 181 141 38 81 30 228 100 166 193 16 140 215 111 75 119 18 168 114 137 197 154 165 76 56 167 9 12 145 205 78 206 209 143 164 123 120 124 3 175 142 122 77 4 20 112 10 178 11 62 57 213 28 40 7 150 113 2 217 6 173 8 160 33 14 26 227 27 229 163 19 34 5 86 32 74 174 54 89 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.3 11 0.06 14 0.14 15 0.57 16 -0.14 17 0.54 18 0.69 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.14 24 0.44 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.42 40 -0.15 5 -0.73 54 0.37 55 0.15 56 0.15 57 0.37 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 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 5 donor 1 6 donor 4 25 31 32 33 hydrophobe 6 16 20 21 23 26 27 rings 6 19 22 28 29 34 35 rings 6 30 36 37 38 39 40 rings 6 4 6 17 18 19 22 rings 6 7 8 9 11 12 13 rings 40 1 0 1 0 0 0 0 1 10