71152406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 12 41 12 20 42 20 6 9 12 21 7 22 23 8 24 25 10 26 27 11 13 15 28 29 14 16 17 30 19 31 32 20 33 34 18 35 18 36 37 38 39 40 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 9 12 21 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -2.3793 -0.631 7.3403 6.4087 -1.2464 -0.048 1.2917 2.4994 -2.5448 3.8277 -3.2984 -1.3556 -2.981 -2.8516 4.9844 -4.4882 -4.1708 -4.9244 -1.7263 6.2937 -1.0226 -0.1574 -0.018 1.4225 1.2769 2.5457 2.3508 3.7698 4.002 -2.4098 -2.5729 -3.6946 4.8344 5.0505 -5.0862 -4.5108 -5.8506 -2.0501 -1.4452 -0.8271 -2.4518 8.1882 2.3078 2.8961 -0.7516 -0.0449 0.539 0.2212 0.2827 -0.0063 0.0215 -0.0289 -0.9495 2.0291 0.5314 -1.5103 -0.3929 -1.4106 0.0703 -0.9006 -2.5282 -0.3752 0.0942 -0.789 0.9099 1.2697 -0.4456 0.7484 -0.9757 -0.7524 0.9541 1.29 -0.7145 -2.0148 -1.3974 0.3262 -2.1684 0.4676 -1.2598 -3.3696 -2.928 -2.1106 3.2691 -0.7299 1.5418 0.2208 -0.8751 1.0742 0.3935 -0.527 0.2193 -0.6779 -0.1997 0.0801 0.4597 0.6919 -1.4225 1.7699 -0.8445 -0.1036 -1.986 -1.3265 1.6102 -0.0988 1.3655 -0.9434 -1.3808 0.6775 1.0397 -1.4727 -1.1699 0.903 0.5351 -1.9508 2.4697 2.261 -1.2546 -1.668 0.3955 -2.9379 -1.7655 0.9873 2.59 1.1523 1.7231 -0.3822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DB31600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 35.3102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.863 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18342733014412503642 10803635 8 17458338650034751914 11101153 10 18271810172531495904 11315181 36 18334860528426959180 12091667 2 18060423487317922430 12788726 201 18264478512521048865 13288520 33 17489586766316944069 1420 363 18202845461630671838 14251740 79 17967817171301617731 15183329 4 16370717124327931294 15716309 27 16917349242871812606 15880784 105 17275100669516100874 17844677 252 17703795804264632352 17870717 6 18040719173031863791 1813 80 17560534991777684493 18927931 339 18343032081369348310 19489759 90 18408038494537758316 200 152 18410852165930476549 2303208 19 17060069103937828820 23175994 123 18339643438452075109 23198884 109 13551470371289631630 23402539 116 18343021086015706533 23466295 7 17243037884000806403 23559900 14 18115303509462889096 484985 159 18187661218851812763 5104073 3 17845655816613962706 53917941 68 18191020106515661789 559249 180 17095515193526393402 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 388.11 14.45 2.07 1.59 33.56 0.26 -0.02 -4.98 -4.8 -2.34 1.35 -1.61 0.09 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 782.346 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 226.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 114 226 185 141 112 72 248 182 205 162 86 24 237 87 260 250 159 122 215 231 183 44 169 238 105 186 117 167 225 164 187 216 33 178 56 211 239 264 35 135 191 241 50 177 111 121 189 84 166 61 147 193 195 229 155 101 146 25 256 82 152 270 98 171 66 253 143 5 107 240 67 156 172 6 263 53 20 63 55 168 94 192 190 104 57 99 102 85 58 199 230 266 157 259 37 224 116 252 154 219 188 165 202 95 203 158 59 150 142 228 144 36 93 68 32 213 212 127 139 249 109 92 88 62 30 257 75 161 51 254 31 149 28 47 76 218 74 52 227 133 145 70 90 23 10 71 246 204 22 42 163 123 174 21 196 200 126 18 77 151 118 89 245 251 78 14 34 180 194 175 181 9 148 132 11 15 60 209 179 247 69 221 73 45 208 48 29 153 115 3 124 137 40 131 267 176 41 217 26 7 140 12 46 232 100 130 184 129 108 8 255 271 97 269 128 4 261 206 65 138 214 110 207 242 160 134 91 258 170 54 113 173 220 64 83 2 125 198 233 13 201 236 243 27 81 244 136 38 39 235 80 79 106 262 49 43 223 17 103 222 234 120 16 265 96 197 119 210 268 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.65 11 -0.14 12 0.66 13 -0.15 14 0.14 15 0.06 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.66 3 -0.65 30 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.5 42 0.5 5 0.2 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 12 anion 3 3 4 20 anion 3 5 6 7 hydrophobe 3 8 10 15 hydrophobe 6 9 11 13 16 17 18 rings 20 1 0 1 0 0 0 0 1 1