442164 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 21 23 23 24 24 24 19 23 20 23 22 24 21 40 6 8 16 9 11 25 8 10 12 26 27 28 10 14 15 13 29 30 13 17 18 19 31 20 32 33 34 35 21 36 22 37 20 22 38 39 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 6 5 11 9 25 2 1 7 8 10 12 26 1 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 -4.6733 -4.1139 4.5961 4.0095 -0.4283 -0.6608 -0.0242 0.057 -1.627 -1.3009 0.6173 1.1956 1.4871 -2.7604 -2.1005 0.3363 2.0566 2.641 -3.5366 -3.2167 3.1942 3.4875 -5.0335 5.7981 -1.1567 -0.0302 -0.5777 1.0826 1.2517 0.311 -3.02 -1.8555 1.3852 0.3101 -0.0984 1.8338 2.8773 -5.0668 -6.032 3.6492 6.5908 6.0913 5.6712 0.8796 2.2173 1.3422 2.2655 -2.8236 -2.0325 -0.5041 -2.0405 -0.9046 -0.1207 -1.4717 -0.0256 -0.4933 -0.6194 0.96 -4.0448 0.9051 -0.016 0.4491 1.2145 1.3655 0.9038 1.9977 0.5968 -2.6895 -0.0504 -2.3145 -2.3192 -2.3129 -0.9631 -1.2076 1.5758 -3.8463 -4.6662 -4.6456 1.2689 -0.3654 2.9019 1.8184 2.47 1.0742 0.5947 -0.4301 1.3405 -0.5845 1.2737 -1.2791 -0.536 0.6827 -1.4883 -1.6827 0.3643 -0.7708 1.3544 -0.7153 0.5844 1.1279 -1.1467 -0.3299 -1.3233 1.233 0.7263 -0.3756 -0.6625 0.6151 0.5043 1.0877 1.4103 -2.4883 -2.5355 -1.9618 1.6627 2.2801 2.0005 -2.0045 -0.0864 -1.2321 0.4764 -2.3243 2.2366 1.123 0.0895 -2.159 1.6701 0.0332 1.4448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BF3400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 12468937402080851152 10498660 4 17561080289684505497 10692045 39 18130219347125164746 10764073 3 16664560352219476422 10948715 1 18409736170287010919 12173636 292 18268422610900807606 12363563 72 8286200552320414801 12422481 6 17899384564611914450 12553582 1 9655579638238190661 12633257 1 17022623074093940897 12670546 177 13758356669668945968 12788726 201 17906172102613263718 12892183 10 17240491337708431761 13004483 165 17548692332450182006 13103583 49 15647054828691911329 13134695 92 17617658761489859967 13544653 18 11674882199123023871 13583140 156 17487045924569632746 13681431 1 17481157704041653935 14341114 328 17822300105895260817 14955137 171 17531246124407726348 15163728 17 18270421424287401057 15209289 33 16008742511791088984 15209294 21 18261105296661780440 15238133 3 18412547635016540064 15534591 1 18341887536751205543 16945 1 18121787384965571638 17980427 23 17749394797472323893 1813 80 12252189502376220075 18222031 100 11530769231693245601 18785283 64 18263927639952665370 19862831 5 14045747010368006101 20871999 31 11600010942261369265 21120745 212 17472148743886854918 21250096 35 9583517603309534185 212916 134 18343013415393955120 21403212 168 18188474779624474960 21452121 103 18192152599254845137 21524375 3 18408599288217390163 21731228 192 18335419075537936955 21756936 100 18043822094183707244 22149856 69 18047222725504658409 23419403 2 17536580812295638598 23559900 14 17972895657102816719 2838139 119 17346873442756025848 3729539 64 17981636804640686422 463206 1 9871466478910696733 474 4 18340771446966391917 495365 180 18194684753280076239 5104073 3 17898022244225849257 59755656 520 18201711868778136182 6442390 28 18270693055542246387 7226269 152 18060132155233629632 7364860 26 18121787127673650703 7808743 9 18192723456053622316 7970288 3 10809345520441579873 9862522 239 18114727287780604380 9981440 41 18410857638219958995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 9.03 2.98 1.57 2.05 2.82 0.14 -9.21 -3.6 -0.4 0.64 0.46 0.03 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1049.41 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.14 11 0.14 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.27 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.56 24 0.28 3 -0.36 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.53 40 0.45 5 -0.81 6 0.41 7 0.29 8 0.27 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 5 1 2 19 20 23 rings 6 12 13 17 18 21 22 rings 6 9 10 14 15 19 20 rings 9 5 6 7 8 9 10 11 12 13 rings 24 2 2 0 0 0 0 0 1 9