1262928 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 12 13 7 12 19 8 16 30 6 7 10 8 9 14 12 11 17 13 15 13 20 18 31 18 32 21 33 34 22 35 36 37 38 39 23 40 24 41 42 23 43 44 25 26 27 45 28 46 29 47 29 48 49 2 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 44 45 46 47 48 49 -0.1004 2.8041 1.9631 -1.2275 2.2132 0.9024 2.7495 0.1005 0.4983 2.9204 1.1659 0.643 2.3253 4.024 4.1764 -2.0975 -0.4364 4.7337 2.5274 0.8167 -3.5751 -0.7816 -0.1704 -3.9847 -4.4419 -3.9019 -4.8222 -4.282 -4.7422 -1.6701 4.4844 4.7329 -1.9493 -1.9802 -0.8915 5.7115 2.7137 3.4543 1.8411 1.3254 -3.8044 -4.1905 -1.5175 -0.4347 -4.5061 -3.5653 -5.18 -4.2234 -5.0388 3.4474 -2.999 2.6777 1.0807 0.2928 0.0314 1.5828 1.0988 -1.3851 -0.775 -2.4256 2.5073 -2.1294 1.7677 -0.5785 2.2104 -1.7567 0.6927 4.0254 -3.7699 1.8284 -3.0956 -4.1004 0.8578 1.3355 -0.5082 0.4342 -1.4096 -0.9382 0.1753 2.7494 -1.4003 2.6982 2.9184 -1.0294 0.8544 4.3111 4.0529 4.7589 -4.5724 1.3968 2.7346 -3.35 -5.1398 2.4024 -0.8924 0.8009 -2.4782 -1.6401 0.9629 -1.444 0.2626 1.1057 -0.1127 0.5271 -0.1877 0.7632 0.8131 -0.6923 0.1439 0.6654 -0.7263 -0.7533 -1.274 0.9362 1.795 -1.2858 0.2239 0.3473 1.0007 2.0076 1.269 -0.0695 -1.292 0.173 -2.2863 -0.8214 -2.0511 1.1405 -0.8192 -1.7156 -0.0368 1.7657 2.4608 -1.73 -0.8161 0.8053 0.6568 -0.1803 1.9845 0.9282 2.7652 1.4374 -1.4866 1.1316 -3.2439 -0.6367 -2.8249 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0013455000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.2882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 17321282537110485203 108634 29 18194122056102088202 11387372 6 11592480236968644028 11578080 2 17753894123671051620 12422481 6 8646503872923676348 12553582 1 17979072687510100571 12788726 201 17630607804788775705 13140716 1 17904235584091246954 13383661 66 16485872369765430902 13402501 40 18047199823932147899 13583140 156 16588318244849819432 14279260 333 18340771447288730566 14931854 50 18411980256698006047 15420108 30 16825306607733870210 17909252 39 17703788171258440687 18603816 31 15766167084145387358 19026451 147 18195784333464480639 19319366 153 16314196471066666234 20764821 26 17834690661426360623 20775438 99 17626643235645227223 21634736 98 18196095434666364451 21857420 4 16965429584842294749 22182313 1 17909284807694974896 22393880 68 18337940260512541621 22907989 373 17756451591373616717 238 59 18410570712639806755 3380486 145 17400383620095182515 3493558 16 16813481913705512847 4280585 95 17980753840430767398 437795 51 18334583477815482147 4409770 3 17618500329839277096 44802255 64 16444785734040014158 463206 1 18267595601941501225 469060 322 16734412558709886739 484989 97 18192725654918479202 6376802 137 17632301151468827016 66674814 147 18335702762586497940 7471813 234 17758951533002358786 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.11 9.01 4.98 1.77 6.73 1.66 -0.37 -3.11 -6.91 -2.46 2.06 1.38 0.61 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.099 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 7 14 10 12 9 11 1 6 3 13 8 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.09 11 0.09 12 0.62 13 0.4 14 -0.15 15 -0.15 16 0.37 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 0.4 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.87 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 6 -0.06 7 0.12 8 0.11 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 6 24 25 26 27 28 29 rings 6 3 5 6 7 8 12 rings 6 5 6 9 10 11 13 rings 6 5 7 10 14 15 18 rings 6 9 11 17 20 22 23 rings 29 0 0 0 0 0 0 0 1 3