69575456 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 21 22 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 33 33 33 22 23 17 18 24 20 26 32 33 13 17 44 21 23 9 10 13 34 11 35 36 12 37 38 12 41 42 39 40 14 43 15 16 18 45 19 46 21 20 20 47 22 48 25 49 50 51 27 52 53 54 55 56 28 29 30 57 31 58 32 59 32 60 61 62 63 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 13 6 8 14 43 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -3.7682 0.6887 2.1799 4.2231 -3.1337 0.4763 -2.2492 2.0195 1.4354 3.4741 2.0747 3.3929 1.8672 2.4952 2.0481 3.52 0.0034 2.6253 4.0975 3.6501 -1.4536 -2.0981 -3.4882 1.1293 -4.6267 5.2641 -4.2268 -3.7838 -4.3023 -3.4168 -3.9354 -3.4927 -2.6892 1.5297 1.7216 0.3429 3.9754 4.0499 4.2528 3.3889 1.4258 2.2307 2.3952 -0.1711 1.2433 3.8791 4.8883 -1.6903 0.9004 0.212 1.4435 -5.2328 -5.2944 4.8977 6.1288 5.6033 -3.7205 -4.6431 -3.0815 -3.9956 -2.4413 -1.774 -3.4835 -3.163 -3.5687 3.2935 3.2117 3.8598 -1.6826 -1.6557 -1.7902 -3.1072 -1.8877 -3.2946 -2.5194 -1.5996 -0.3105 0.9162 -0.3514 -2.6753 2.1017 0.8342 2.0607 -2.6376 -3.545 -1.834 3.2472 -0.9753 3.0822 0.3214 1.4047 0.4273 2.5939 1.6164 2.6997 4.927 -0.9747 -3.9395 -3.0895 -0.9153 -2.5416 -3.1693 -1.7435 -2.8836 -4.3541 -2.4291 -0.9846 0.8945 -1.2994 0.7259 -4.3886 4.2818 2.8224 2.736 -0.7158 -1.5399 2.6354 2.5474 4.094 1.3323 -0.4099 3.3952 1.6928 5.7689 4.6621 5.2678 2.241 1.552 -0.2028 1.6802 -1.7608 0.2204 0.7909 -1.6725 -2.1736 -2.1217 -3.5456 -3.5082 -0.1737 0.3212 -0.17 1.2666 1.0613 0.2845 1.7211 1.23 1.3485 2.163 1.1921 -1.1665 0.7994 2.6466 0.1134 0.8723 -1.2754 0.2425 -1.9053 -1.1463 -0.9244 -2.2229 -1.5186 -2.2383 -2.1541 -1.455 -3.6997 -4.2824 -4.3278 -3.772 0.3153 -0.1356 -0.896 1.6584 2.4553 2.7021 -1.4432 -0.7444 -2.0828 1.6779 0.1351 3.5771 2.2392 2.8922 1.9549 -1.8787 0.892 -2.9875 -1.579 -0.3845 -0.2516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425A32000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.8476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17541659855925452012 10439779 11 17829308204116014401 10764073 3 17900235547984045746 10794284 68 17757834808027213140 12128747 34 18187635900067341778 12202916 173 18194091192921189493 13911987 19 17344632766838461530 14347329 18 17678763149071208871 15961568 22 17830752193564383231 16992828 155 17766258157394976792 19309040 13 17202228316129865337 20531524 4 18334303028222534253 20764821 26 18114758138973932837 21033648 144 18056479684742891418 22121540 332 18411984702453712276 238918 7 18341045328351180872 24941158 1 17631750299921053702 25019877 29 16696413573581095951 46194498 28 18131636647329986183 469060 322 17769649034232924687 46939830 39 15664599774269271616 5081480 168 17843985649122574887 508706 21 18334582300266137197 5252454 2 17681293074493748423 550186 7 18192713560564380024 6608658 132 17186721057360481924 7399639 24 18199198458586686355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.53 10.36 6.68 3.2 2.15 3.2 1.74 5.53 -2.3 0.69 0.76 -2.78 -2.43 8.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1377.164 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 239 72 258 149 262 246 197 301 184 89 251 298 233 189 81 268 111 171 215 217 166 264 241 101 277 183 305 228 125 68 130 170 269 210 243 194 278 181 237 21 231 168 259 179 207 222 227 226 173 279 299 185 295 84 283 177 172 188 73 292 282 199 22 200 160 240 274 260 201 303 261 117 256 206 174 65 223 137 131 109 178 41 152 24 34 250 219 113 57 304 45 230 114 102 284 33 67 142 307 187 273 52 136 234 211 71 272 190 302 186 236 139 115 151 63 158 94 291 156 86 203 145 285 58 55 46 224 216 104 276 140 213 85 267 119 232 165 116 56 266 132 164 157 49 180 175 66 96 297 135 286 150 205 143 308 26 280 209 309 98 242 191 270 69 221 257 80 218 79 281 12 129 288 196 204 294 271 51 123 44 77 50 248 263 214 141 275 212 61 290 59 193 176 202 70 138 169 252 167 90 47 300 238 265 105 120 82 153 289 147 126 88 60 62 78 144 148 121 74 254 154 244 93 182 2 108 122 247 192 40 208 15 118 83 253 75 163 255 225 220 107 5 38 36 91 134 249 76 99 112 162 195 27 64 11 245 133 30 306 235 97 155 39 19 110 53 124 128 287 106 146 48 161 4 32 18 87 95 103 92 42 127 54 100 6 296 3 14 229 28 198 16 8 310 159 37 29 293 35 13 17 43 25 31 20 10 7 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.08 13 0.44 14 -0.14 15 -0.15 16 -0.15 17 0.72 18 0.08 19 -0.15 2 -0.57 20 0.08 21 0.14 22 -0.11 23 0.2 24 0.28 25 0.32 26 0.28 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.36 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 21 22 23 rings 5 8 9 10 11 12 rings 6 14 15 16 18 19 20 rings 6 27 28 29 30 31 32 rings 33 1 0 1 0 0 0 0 1 2