22394358 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 17 16 8 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 24 24 25 26 26 27 28 28 28 29 29 30 31 32 32 33 33 34 31 34 15 8 30 12 13 15 9 14 44 16 17 22 25 10 11 35 12 36 37 13 38 39 40 41 42 43 19 20 45 16 18 21 23 21 46 47 48 49 50 51 52 24 25 53 54 26 28 27 55 29 27 56 57 58 59 60 30 61 31 32 33 62 34 63 1 1 1 2 1 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 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 8.2853 5.5399 -0.2712 2.7055 -2.4403 -5.5545 -0.1643 1.4116 -4.8675 -3.7751 -4.264 -2.9714 -3.4589 -6.6012 -1.0658 -0.5948 0.2112 -0.5002 -7.2709 -7.6182 0.0088 -0.1196 0.709 0.3177 1.1993 1.0088 0.817 0.9365 2.278 3.2109 4.5184 5.1281 6.4505 6.8016 -5.5553 -4.2193 -3.0903 -3.6095 -5.0251 -3.6068 -2.1649 -3.0147 -4.1117 -4.886 -6.202 -0.7676 -7.7392 -8.0504 -6.546 -7.2401 -7.9483 -8.5121 -0.9052 -0.4005 0.173 1.3975 1.0569 1.5879 1.4514 -0.013 2.3843 4.6651 7.1061 3.0261 2.5641 1.0346 1.8943 0.5222 2.2603 -1.2392 1.4691 1.5921 2.5065 0.2655 1.7914 -0.3996 1.4103 0.2447 -1.0336 -2.5531 -2.2255 2.1204 1.0602 -3.1978 -0.2097 -3.2134 -4.5687 0.4946 -4.5728 -5.242 -2.5513 0.2445 1.1576 1.3597 0.6742 1.1438 2.1704 1.4033 3.4196 2.8154 0.4365 -0.4622 1.5638 2.4434 -1.3229 -0.6726 2.4977 0.4891 -2.3861 3.06 1.4907 2.3517 0.3234 1.9483 0.6128 0.5203 -0.6082 -5.1026 -5.1331 -6.2995 -1.6807 -3.2305 -2.2995 -0.4812 -0.1285 0.7443 -0.213 0.8198 -2.2336 1.6894 -1.6059 0.6516 0.0818 1.9652 -0.451 -1.0222 0.0313 -2.108 -1.0832 1.1988 -1.7205 -1.2 0.2499 -1.8781 2.371 0.1163 -0.9723 1.1004 1.3788 -1.0752 1.0939 1.2528 0.0458 2.6982 0.2517 0.6671 0.1571 -0.871 -1.1178 -0.2691 -1.2833 -1.4364 -0.2208 0.8961 0.3272 -2.9721 -2.4573 -0.7062 -1.921 1.3843 1.634 -2.914 2.0559 2.8139 3.1596 -0.5991 -0.4349 0.5671 0.8687 2.0719 -2.01 2.1003 -0.028 2.6139 3.3891 3.1785 -0.5414 -1.4317 -1.8813 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0155B5F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411699902407325517 10190206 1 18268134539070771135 10369192 42 18334016098854200789 10483366 6 15554456175503481921 10674148 151 17346599669140999184 10675989 125 18272373019357417296 107951 10 18340763845016852814 11007060 377 18057037123788652089 11488393 25 18046340834287509754 11578080 2 18337406950255128179 11607047 403 17603593997609703555 11621639 336 17700145308979927713 11991303 11 18265061395512389154 1200032 147 17131285562821885161 12047536 79 17972320608680969489 12160290 23 17538247985624673274 12788726 201 17611755895397052238 13540713 4 17606676921388184669 14856354 85 16660640812784820152 14955137 171 17979048528293356034 15064986 266 18263932214925571134 15183329 4 16343708733314317588 16090146 7 17897993870617077734 16114785 44 18121216747258041602 16126227 98 18336547230725064572 16628084 112 18198346157171148076 20505436 4 17988923354154500735 21033648 29 18270110335627554344 21136928 129 18267881647523954008 21365058 27 18410295826000366959 21424621 283 18342177782462844736 21756936 100 17168691047056731404 3411729 13 18339361851568857367 3610482 184 17314230146072585156 38570 142 17846499223293953709 4058900 60 18341057328146732904 4516262 110 18412539886942861757 469060 322 12252733915809811522 508180 173 16487255521296957368 5252454 2 18270664412415554805 563151 40 18411418448889809039 57527295 17 17916854846568166030 58260988 587 18338806598181123331 59444896 2 15337180514476134246 613672 6 9367067829965015029 6523845 18 18411410726570408693 6698420 124 18343305898878767576 6703917 75 18339086015472509455 9896288 288 18269275828267674679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.76 16.91 5.7 2.18 1.36 9.75 -0.34 -28.12 -3.02 2.45 -0.82 -1.5 0.11 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1442.1 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 19 121 216 154 237 220 53 85 136 124 239 162 42 5 123 74 184 134 207 241 10 72 51 48 140 149 243 235 211 8 245 242 87 52 84 96 148 139 86 39 244 224 49 141 169 186 236 80 175 210 250 195 238 221 69 146 229 185 59 156 160 219 206 194 204 202 122 153 75 132 79 20 119 2 212 209 68 190 135 137 110 44 147 30 142 125 28 35 187 29 198 37 196 11 188 21 45 26 247 108 36 66 159 217 103 115 189 138 114 70 16 214 24 73 248 199 54 163 233 90 249 101 4 50 171 63 109 58 167 98 144 128 200 32 143 97 201 222 226 193 22 14 88 218 191 25 99 164 145 172 56 213 150 203 27 168 215 192 9 82 89 117 40 205 230 225 179 81 165 161 23 158 104 46 130 151 173 234 120 152 111 61 177 38 228 78 227 231 105 100 232 178 62 174 116 176 102 83 3 31 33 180 129 13 131 181 47 15 182 157 155 95 106 76 133 41 91 57 246 208 12 71 183 126 93 18 60 34 77 127 112 197 170 67 223 118 113 107 166 43 240 6 55 64 17 65 92 94 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.12 12 0.3 13 0.3 14 0.27 15 0.71 16 -0.24 17 -0.15 18 -0.15 2 -0.08 22 0.44 23 -0.14 24 -0.15 25 0.11 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 0.14 31 0.04 32 -0.15 33 -0.15 34 0.16 4 -0.02 44 0.36 46 0.15 5 -0.66 55 0.15 56 0.15 57 0.15 6 -0.9 61 0.15 62 0.15 63 0.15 7 0.05 8 -0.41 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 6 cation 1 6 donor 1 7 cation 1 8 acceptor 3 14 19 20 hydrophobe 5 2 31 32 33 34 rings 5 4 8 25 29 30 rings 5 7 16 17 18 21 rings 6 17 21 23 24 26 27 rings 6 5 9 10 11 12 13 rings 34 0 0 0 0 0 0 0 1 1