6456 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 17 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 2 3 4 5 6 9 7 10 8 11 12 21 13 22 14 23 15 24 16 25 17 26 18 27 19 28 20 29 18 30 19 31 20 32 33 34 35 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 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 0.0169 -0.0546 -1.4788 0.5597 0.9223 -1.9811 -0.0394 0.6082 -2.3083 1.6351 1.994 -3.3129 0.5038 1.4719 -3.6401 2.1784 2.8578 -4.1423 1.6126 2.5968 -1.3607 -0.9089 -0.2457 -1.9557 2.1034 2.286 -3.7027 0.0612 1.2719 -4.2835 3.0376 3.743 -5.1781 2.0341 3.2721 -0.0108 -0.0108 -0.2099 1.3851 -1.1777 0.4215 2.487 -1.8676 -1.0278 1.3652 -1.3918 0.2353 3.7214 -2.8992 -1.2142 2.5996 -2.4234 -0.5825 3.7776 -3.1771 1.0449 2.4592 -1.6651 -1.5792 0.4956 -0.7982 0.7216 4.6389 -3.4829 -1.8599 2.6451 -2.63 -0.7309 4.7388 -3.977 2.4785 0.5872 0.1914 0.1837 0.1716 -0.9465 0.6936 -0.9502 0.9587 -0.6385 0.9709 -1.317 0.337 -1.318 0.5879 -0.9949 0.603 -0.5499 -0.5071 -0.5414 -1.5836 1.3403 -1.5831 1.8246 -1.0761 1.8273 -2.2065 0.714 -2.2119 1.1784 -1.658 1.1977 -0.8407 -0.7865 -0.8305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000193800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 90.1638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18192995043640557893 11101153 10 18265343803299382998 11322862 65 17402627735895408844 11578080 2 17415820428025028632 116883 192 18053097316012773245 11833330 49 17904481805237711808 12532896 13 17546447142458685692 12553582 1 18195264225308637967 12592029 89 18192436491786317490 12617007 42 18194385724524347397 12730499 353 18192719075703503179 12788726 201 17688306789767171426 13004483 165 18050273774400658467 13134695 92 18264187184609500311 13140716 1 17979073009068164785 13149001 5 17970887991651417989 13681431 1 18411135809833996897 13911987 19 18119559702141898686 13955234 65 18339080518605694675 14004458 79 17834686989044778150 14022347 108 17975414607960937603 14817 1 15611816906733944571 14955137 171 18339636867046435682 15309172 13 17833277793448759217 15490181 7 17761768872433758416 15502722 9 18337392754971112727 16945 1 18261953062870707793 17134986 127 17977659037299740389 17357779 13 17840281355677977199 17539 30 17763454020058723703 1813 80 18057339292007959303 19591789 44 17762341709460112278 20600515 1 17682361837759686345 20711985 344 17689147911941630723 20905425 154 18041827480662991309 21041028 32 18266750082280206841 21285901 2 17481689872174903069 21452121 199 18339349778088688723 21524375 3 17830453143349297880 23114952 82 18260828215637067317 23419403 2 17752451375230736708 23557571 272 17977933601932508398 238 59 18122039139269273575 25 1 17909846649056385677 25222932 49 16548119077985273019 2748010 2 18196069076298776112 298252 57 17830732423582143184 3060560 45 18122621923107718133 3729539 64 18121247478239583860 458136 41 18121514710851168739 46194498 28 18120341394901005327 5262128 65 18337387150133795315 5845 1 15451145375672742849 6442390 28 17545610405873402587 6669772 16 18053395580644495940 7364860 26 18337387240095837597 81228 2 17834956373630469633 84936 31 18200297931157972538 9925002 15 17906470834873967348 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 413.46 4.88 4.56 1.51 5.32 2.94 -0.55 -2.75 1.03 -5.05 0.96 0.1 -0.25 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 905.634 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 218.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.29 10 -0.15 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 0.72 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 6 3 6 9 12 15 18 rings 6 4 7 10 13 16 19 rings 6 5 8 11 14 17 20 rings 20 0 0 0 0 0 0 0 1 1