11444223 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 64 65 66 17 9 9 9 9 8 8 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 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 2 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 18 19 19 20 22 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 32 33 34 35 35 36 36 38 31 33 37 37 37 15 49 21 11 14 16 16 22 20 21 27 12 15 39 13 40 41 14 42 43 44 45 46 47 17 19 48 21 23 24 25 20 26 22 50 28 29 51 52 53 54 55 56 31 32 57 58 59 30 60 33 61 34 37 35 36 62 34 63 38 64 38 65 66 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 11 8 12 15 39 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 64 65 66 0.1161 -5.6048 -3.6532 -5.7396 -4.2437 5.7397 -0.0312 5.1424 3.6077 -0.0732 6.331 7.4747 7.0066 5.5055 6.5072 3.8466 2.8675 -2.0877 1.5588 1.2734 -0.6422 2.324 -3.138 -2.4805 -2.0622 0.5163 -0.7681 -3.3221 -3.909 -4.2773 -0.1949 0.231 -4.8641 -5.0484 -1.1915 -0.7655 -4.4747 -1.4766 6.2786 7.5633 8.4478 7.5076 7.1927 4.9806 5.3102 6.1851 7.5514 3.0718 5.8709 2.1714 -2.3797 -3.5167 -1.8385 -2.9607 -2.0256 -1.201 -1.5233 -0.0454 -1.2175 -2.7108 -3.8103 0.7847 -5.7947 -1.7527 -0.9853 -2.2521 -1.5307 0.4905 -1.1747 -1.364 -2.6289 2.2694 2.4277 -0.4121 1.3579 1.3595 0.4502 -0.5215 -1.8369 -1.831 1.0804 0.0273 -0.9382 2.7159 -0.5108 0.85 2.1555 1.7356 1.6099 3.4659 3.7971 -1.5027 1.0174 0.6633 1.5516 -0.3417 -2.0257 -1.9315 0.5465 -0.4 -2.9775 -2.8833 -1.3538 -3.4063 1.2233 -0.6315 -0.2026 -2.7055 -1.8449 -2.3829 -2.2981 0.4138 1.3619 -2.0035 2.655 2.8105 2.8485 3.8245 4.3423 4.4256 3.4602 4.4631 0.2549 0.647 1.8754 0.6901 2.2675 -1.5508 -1.1793 -3.3974 -3.2198 -4.1477 1.962 -2.5485 2.8891 2.3278 1.3839 1.4609 1.2727 -0.0081 -0.2148 -0.7853 0.0245 -0.3021 0.2979 0.0235 1.4053 -0.2018 -0.3709 0.0487 -0.5661 -0.5859 0.2296 -0.4071 -0.1196 1.3538 -1.0582 -0.7458 -2.0334 0.8881 -1.2806 0.735 0.3342 -2.0421 -1.4339 -0.426 0.1177 -2.2584 1.8125 -1.1786 -0.7522 -1.3904 0.0824 -0.1386 1.3785 0.8109 -0.9493 2.2123 1.5748 -0.3604 2.3438 -0.4223 2.2536 1.314 1.5097 -0.9957 -2.0896 -0.9194 -1.8407 -2.7667 -2.509 1.7856 -2.0883 -2.8973 -0.5547 0.9483 -3.2673 -1.3469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE9FFF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.8902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18270405967465546638 11007060 377 17988912392933912400 11488393 25 17486782869975166302 11513181 2 17914897534928451199 11578080 2 17201340005366190882 11828532 37 17099485689508832379 12128747 34 18187933833343042434 12156800 1 10031399675645388755 12422481 6 18340782510517270994 131258 38 17176033765489374891 13782708 43 18270121202522092646 13811026 1 18334290989840789911 15183329 4 17989483014179161078 15328829 1 17896336851718761212 15361156 5 18336549438907297934 21796203 349 18124627359334064369 23559900 14 18259980496204021925 23569914 152 8282602912004878936 23569943 247 17057533526887597334 24893992 56 17241619484980767795 3383291 50 18271799082946835398 392239 28 18343032102907455849 4258327 124 18041569126455597780 4403749 210 18411410684032159724 57527295 17 18123161573908142077 57527358 35 16371869502813415525 6009941 240 17458340823293556446 9896288 288 17915748565307248056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 728.12 15 3.97 2.06 22.92 0.48 0.36 -0.42 3.57 -2.51 -0.15 -2.95 -0.74 1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1571.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 168 69 23 136 186 37 132 101 105 123 48 139 100 170 45 75 148 198 163 118 194 51 195 164 124 153 71 157 141 28 47 191 40 159 103 181 112 151 152 104 110 106 199 74 130 150 79 111 39 77 7 174 137 189 156 109 175 122 117 88 193 135 82 97 197 142 120 145 171 190 155 144 128 131 18 54 196 201 84 129 73 167 203 160 169 52 146 172 173 192 41 29 178 66 176 8 34 35 187 96 44 56 180 5 85 182 184 202 90 158 20 59 98 21 154 127 25 143 99 50 161 113 81 22 33 60 188 200 185 83 140 133 65 32 43 67 121 12 95 119 94 70 87 134 24 49 177 72 126 36 91 55 27 17 149 183 57 165 11 62 147 166 3 162 107 114 30 4 115 93 16 68 10 76 108 31 63 89 78 46 92 64 61 102 13 2 86 14 26 125 6 138 42 19 116 80 38 58 53 179 15 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.48 11 0.37 14 0.37 15 0.28 16 0.41 17 -0.15 18 0.2 2 -0.19 20 0.12 21 0.57 22 0.16 23 -0.14 27 0.3 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 0.18 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 1.16 38 -0.15 4 -0.34 48 0.15 49 0.4 5 -0.34 50 0.15 6 -0.68 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.84 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 6 acceptor 1 6 donor 1 7 acceptor 3 18 24 25 hydrophobe 3 8 9 16 cation 5 8 11 12 13 14 rings 6 23 28 29 30 33 34 rings 6 26 31 32 35 36 38 rings 6 9 16 17 19 20 22 rings 38 1 0 1 0 0 0 0 1 1