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-0.6934 0.0645 -0.4481 -1.3834 1.0226 -1.0672 1.2863 -0.7743 0.3526 1.2964 -0.9354 0.0621 -0.3355 0.9523 -1.2794 -0.7034 -0.859 0.9811 0.0584 -0.8608 0.9791 0.0564 -0.6071 0.1313 1.3761 -0.2579 -1.2724 -2.4373 1.73 1.2727 -1.7085 -1.2902 1.1482 2.3273 -1.6493 -0.0732 0.7605 2.304 -1.6873 1.7027 -2.2872 -1.7515 -1.5989 1.7042 -0.7359 -1.5844 1.7039 -1.2123 -0.9746 0.4234 -0.228 0.0566 1.1912 2.2227 1.6041 1.3056 0.5235 -0.3451 -1.2056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FD22BE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.6018 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410012148560254876 10087517 78 18197773509054958808 10256941 240 16882144898916575468 10439779 11 17398944981959779106 10554248 39 15841006563509719636 10670039 82 18338814342212587902 12107183 9 18045766898536122706 12128747 34 18339085896137072206 12596602 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17058669549705224351 3117164 225 17972870368214591474 4616759 239 17461430610836166944 469060 322 18339658818772361947 474144 1 17606142772689209764 5047190 92 18050852113676121273 50677037 204 18125150791641794632 53794403 172 17618784657012064117 550186 7 18272936050788565558 6004065 56 18337677520742078547 6036956 94 18333734623835864125 6201320 215 18341323467014535792 653340 110 18410291381036808652 6608658 132 18341322405028537214 9981440 41 18334580126955371795 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 609.26 13.32 6.45 1.44 25.07 5.69 0.22 7.1 2.9 -6.18 -1.05 -0.68 -0.37 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1270.284 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 87 159 5 206 81 167 42 133 194 193 216 108 3 131 61 170 116 95 101 128 141 48 180 88 37 129 106 184 213 169 210 36 84 105 215 117 219 52 76 46 156 124 93 75 66 104 132 144 80 4 58 190 199 137 53 125 98 110 175 115 182 107 70 151 45 140 78 44 212 120 64 223 196 77 47 39 97 59 90 96 197 161 181 186 63 195 112 176 41 74 85 157 69 62 60 209 122 119 43 188 54 149 118 134 79 32 142 189 86 163 183 71 65 221 72 177 187 148 67 162 147 25 31 220 138 224 202 154 150 12 158 40 139 2 92 16 24 203 94 207 55 160 10 211 34 185 155 18 82 174 179 33 29 222 109 145 9 100 20 200 136 73 49 121 171 26 30 102 166 21 123 27 99 208 103 214 51 218 22 173 146 28 17 35 168 68 89 111 198 191 172 13 127 50 83 217 135 126 143 204 14 56 38 23 19 165 57 205 178 114 15 164 130 11 192 113 6 91 8 152 7 153 201 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 1.45 11 0.36 12 0.36 13 0.57 14 -0.01 15 -0.15 16 -0.15 17 0.12 18 -0.14 19 -0.15 2 -0.65 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.65 4 -0.57 40 0.36 41 0.36 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 48 0.15 49 0.15 5 -0.85 51 0.15 52 0.15 6 -0.99 7 -0.55 8 0.33 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 3 21 28 29 hydrophobe 3 27 30 31 hydrophobe 6 14 15 16 18 19 20 rings 6 17 22 23 24 25 26 rings 6 5 8 9 10 11 12 rings 31 0 0 0 0 0 0 0 1 2