10083 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 8 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 31 3 8 26 4 5 21 9 10 6 22 23 7 24 25 8 27 28 29 30 11 13 12 14 15 32 16 33 17 34 18 35 19 36 20 37 19 38 20 39 40 41 1 1 1 1 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 2 1 2 1 2 1 2 1 1 1 1 1 1 1 3 2 4 5 21 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 -0.2878 -2.4651 -1.2744 -0.0386 -1.3989 -2.6716 -3.8885 -3.6837 0.0698 1.2857 0.3592 2.2252 -0.1285 1.4669 0.4573 3.426 -0.0305 2.6679 0.2624 3.6474 -1.2168 -1.4405 -0.5563 -2.7947 -2.5887 -2.3843 -4.7777 -4.0724 -3.6484 -4.5415 -0.0816 0.4968 2.0918 -0.3597 0.7336 0.6807 4.1913 -0.183 2.8415 0.3373 4.5831 0.1948 -0.0855 0.6477 0.0516 2.1414 2.7353 1.9111 0.431 -1.441 0.7776 -1.7792 0.8435 -2.3645 1.3266 -3.1322 1.502 -3.7174 1.9853 -4.1013 2.073 0.5418 2.3092 2.7287 3.7727 2.7531 -1.0736 2.282 2.0368 0.2739 -0.1366 1.1013 -1.0522 0.3881 -2.1054 1.2738 -3.4316 1.5654 -4.4726 2.4284 -5.1548 2.5843 -1.8882 -0.2501 0.1982 -0.4734 -0.1322 0.4652 0.0594 0.3736 -0.1157 -0.1819 1.1821 -1.1801 -1.1107 1.0626 1.5066 -0.9159 -0.786 1.3266 0.5227 0.3372 1.2895 -1.2152 0.2419 0.1349 1.5589 -0.0152 0.5815 -1.0151 1.4586 -0.0035 -2.1705 1.9728 -2.1557 -2.1377 1.8584 2.5265 -1.6839 -1.5516 2.3028 0.7757 0.5434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000276300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.4157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11101153 10 8304898851986238491 11578080 2 11837682320472018525 116883 192 17549261887999403383 12532896 13 18341047522884225460 12553582 1 17040368380497519710 12788726 201 17757276255280493394 13083527 12 18120627186082723695 13134695 92 17405124250103526949 13140716 1 18410009901368874985 13294875 104 18057592175540302832 133893 2 17972573529833323007 136203 1 17978511162989812760 13681431 1 17689705372847388694 14178342 30 18262817215356043009 14223421 5 18263932034104791433 14863182 85 18189076294780382343 14955137 171 18054502509306427170 15042514 8 18120940773981332498 15906896 17 18119251911273102858 16945 1 18126000713533407876 17980427 23 17051304715668549201 19591789 44 18411420596325607218 20028762 73 17767701807952237023 20567600 347 18408327674685830587 20645476 183 18335990873414385444 20905425 154 17836654015463193220 21524375 3 18412827971188172020 22956985 138 17969216737929950131 23366157 5 17972609783699870941 23419403 2 17107689995444123010 23557571 272 17836932574568929948 23558518 356 18124304167345171404 23559900 14 17978782416572320665 298252 57 17275103933564756004 3091708 16 9120632004008412899 3187 122 16973611505720243824 404807 78 17391322459710708895 4175511 71 17331688942420948321 43471831 8 18409446968906688953 458136 41 18266198157291628081 5845 1 16622680332274396194 6138700 20 18050297964495266030 633830 44 18201442458496902909 6442390 28 18340219573638603625 68419 9 17485323925418522957 7364860 26 18124315999937600925 81228 2 17906445885192088521 84936 182 18270405958041778465 9841814 1 17758966913643586779 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 400.74 4.99 4.78 1.34 1.6 5.71 -0.04 -6.44 0.26 -0.32 0.85 -0.62 0.36 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.5 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 2 8 4 9 7 5 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 26 0.36 3 0.27 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.57 40 0.15 41 0.15 8 0.27 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 6 10 12 14 16 18 20 rings 6 2 3 5 6 7 8 rings 6 9 11 13 15 17 19 rings 20 1 0 1 0 0 0 0 1 1