179333 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 5 9 16 23 21 7 14 15 6 8 31 7 32 33 34 35 10 11 13 17 19 36 20 37 13 16 21 38 39 40 41 42 43 44 18 18 45 46 22 47 22 48 24 49 24 25 50 26 27 28 51 29 52 30 53 30 54 55 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 5 1 6 8 31 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 -2.5978 2.6913 1.8632 -2.179 -3.4753 -4.0603 -2.987 -4.5158 -1.2882 -5.053 -4.912 1.0388 -0.3018 -3.0076 -1.0866 1.3919 -0.9366 0.4035 -6.0133 -5.8723 2.101 -6.4229 3.6958 3.4825 5.054 6.0459 5.3533 7.3287 6.636 7.6237 -2.9248 -4.809 -4.6125 -3.4761 -2.3666 -4.7425 -4.5114 -0.5817 -3.6885 -3.587 -2.3776 -0.4449 -1.4541 -0.4466 -1.694 0.6687 -6.4426 -6.1942 -7.1713 4.2702 5.8505 4.6053 8.0967 6.8666 8.6222 -0.0894 0.9171 -2.3136 -2.7798 -0.321 -1.7377 -2.8258 0.7746 0.1438 1.1939 1.339 -0.4601 -0.7072 -3.0328 -3.7514 0.6276 1.2333 1.4766 2.2058 2.3507 -1.3401 2.7841 0.094 -0.9852 0.4913 -0.477 1.8369 -0.102 2.212 1.2426 -0.2525 -1.9207 -1.8064 -3.8032 -2.6989 0.7481 1.0099 -1.545 -2.2035 -3.9593 -3.1177 -3.675 -4.7815 -3.5524 1.9099 2.3284 2.5426 2.7988 3.571 -1.6198 -1.5363 2.6144 -0.857 3.259 1.5346 1.0189 -0.2046 2.1355 -1.1364 -0.0817 0.0382 0.0773 -0.0869 0.7283 -1.2929 1.1145 0.9234 1.228 -2.3163 -1.065 0.1265 -0.0701 -0.3721 -1.2978 1.1098 1.4341 -0.0964 0.2815 1.051 -0.1407 -0.3161 -0.3673 -0.7154 -0.7667 -0.9407 -1.0304 -0.7407 0.9862 0.1869 0.9694 -2.2334 2.0686 1.8599 -2.5294 -2.2299 -3.2102 -1.9498 -0.9919 -0.1984 -0.4564 -0.9924 -2.2368 2.0453 -0.0999 1.4399 -0.1724 -0.2313 -0.856 -0.9407 -1.2525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002BC8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.0431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16805608045052456105 10366900 7 16343703214006639563 10369192 42 16153433843828017150 10906281 52 18269841922015233489 10985338 8 17976243661245867593 11135926 11 17603856794032178074 12236239 1 18408042927133866346 12788726 201 17987514814934448889 13690498 29 18057601173660435255 13757389 114 18201719553181568797 13782708 43 14189573035713217620 13911987 19 18270674269750965061 14790565 3 18115029718150795144 14840074 17 18260546693241662461 15064981 113 17844516717787452973 15183329 4 18341048532127940296 15276724 80 17968653805061146868 15439362 3 18124882249143284997 1577012 14 18113053857754947992 16114785 44 15430578582244314567 17349148 13 10951765321990200865 18603816 31 17059760136168796094 19319366 153 17968371243525983539 20511986 3 18261101980883912784 20771845 165 18194971742789476365 21756936 100 17822013133660565817 21781055 127 17487620723778798035 22393880 68 18340197600364156850 23559900 14 17846493777106507544 23576562 1 18335698412117248957 249057 3 18343866623421866112 34934 24 18187643583299038499 3663271 9 9151181939598541988 392239 28 7925630050856166119 4015057 19 15554156073548780875 4073 2 17604158103035415034 4340502 62 14562532873598148088 504843 32 18408322186229998027 5265222 85 18272369836116828959 6328613 192 18409450271388821729 6898599 12 18340486780464749798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.8 18.89 3.53 1.5 18.84 2.55 0.05 -14.92 5.49 -4.87 1.27 -0.76 0.79 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.56 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 136 55 235 138 107 212 16 57 124 128 191 247 61 127 28 105 27 221 34 154 41 164 12 217 20 207 25 143 49 178 223 85 69 137 17 111 168 125 148 180 150 44 84 139 30 2 133 93 192 54 185 91 123 151 130 122 134 38 88 89 87 102 7 119 250 68 48 199 242 145 39 77 109 160 31 173 208 197 233 75 4 98 240 206 141 231 101 95 210 45 23 149 228 244 3 232 104 79 214 195 73 216 6 99 66 142 252 67 18 59 94 230 181 175 176 171 47 224 13 80 83 63 36 245 19 58 211 182 165 40 76 65 158 163 9 46 172 22 118 108 135 202 90 52 153 156 32 72 157 189 103 56 53 82 174 37 96 60 24 131 187 194 86 51 14 209 241 155 5 50 254 183 144 33 237 246 21 64 129 147 35 97 146 81 29 117 120 236 78 110 92 203 179 74 26 62 152 11 243 184 70 201 8 115 222 204 161 140 238 116 167 71 220 100 42 113 218 215 219 162 239 121 43 186 10 15 227 114 193 251 177 225 198 106 170 112 166 226 249 229 255 126 169 253 190 213 159 200 196 188 132 205 248 256 234 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.36 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 0.27 15 0.27 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.16 20 -0.15 21 0.47 22 -0.15 23 0.05 24 -0.14 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 36 0.15 37 0.15 38 0.15 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 7 0.27 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 2 12 16 21 23 24 rings 6 25 26 27 28 29 30 rings 6 8 10 11 19 20 22 rings 6 9 12 13 16 17 18 rings 30 1 0 1 0 0 0 0 1 1