54713981 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 8 8 8 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 17 17 18 19 19 19 20 15 37 13 16 40 7 10 13 18 38 39 7 8 21 22 23 24 9 25 26 12 27 28 11 14 15 17 19 29 30 16 18 31 16 20 32 20 33 34 35 36 1 1 2 1 1 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 2 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 36 37 38 39 40 -4.215 -0.355 -2.8944 -0.2983 -0.4136 2.1007 1.0635 3.5308 4.549 -0.9772 -2.288 5.9986 -0.8959 -0.3676 -2.9286 -2.2861 -2.9576 -1.0445 7.0176 -2.3384 1.8973 2.0274 1.1179 1.3025 3.6224 3.7484 4.4324 4.335 6.1341 6.2046 0.6375 -3.9714 6.9373 6.866 8.0332 -2.8781 -4.5137 -0.9034 0.5292 -2.2596 0.8265 3.0587 3.2095 0.7301 -4.1769 0.398 0.6789 0.3695 0.1456 -0.4972 -0.4544 0.1381 1.9773 -1.7484 0.8465 1.986 -1.6554 -2.9328 -0.013 -2.8867 -0.546 1.1794 -0.0452 1.6447 -0.4286 1.3167 0.9341 -0.8061 -0.6792 1.0711 -1.8387 -1.6528 0.8118 -0.9525 -0.0136 -3.8004 1.7482 -5.0354 -4.2118 3.8976 0.932 -0.6229 0.3544 -0.5838 -0.4051 -0.0274 -1.1104 -0.5775 0.5435 -0.2871 0.2206 0.0535 -0.3851 -0.4895 0.4331 0.1526 0.5137 -0.1941 1.1724 0.3072 0.4885 0.7405 -1.9314 -1.5726 -1.3238 -1.0853 1.2975 1.0455 -0.6648 -0.4846 -0.8901 0.9072 1.8874 1.7132 0.7647 0.5419 1.0223 -0.1909 -0.7694 0.0898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DE7D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.8258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18342161273372800842 10411042 1 17978792633967877463 10967382 1 18193574289390944711 11315181 36 18187641432285463212 11720765 8 16263730489854948839 12236239 1 17603872208495528364 12523318 42 18340759429953502440 12553582 1 17906751536561359974 12633257 1 18202013156739709224 13004483 165 17982723379293930302 13140716 1 18195263311134452641 14420673 8 18193277395841026042 14844126 61 18336825407008480810 15042514 8 18336835302586639627 15230672 131 18120660133442262982 15326921 28 17902768797063075736 15348495 7 18200861968977706712 16945 1 18266202611657867717 17780758 139 18335691772366113010 19377110 9 17895746414212463200 20510252 161 18199757963796579153 20554085 129 17983551053772571353 20600515 1 18342190967717265404 21650355 55 18338797917725124884 22224240 67 18272093760510264593 23184049 29 17907024219945224199 23402539 116 18271239521342263591 23419403 2 17272272812036184785 23559900 14 18267577082591530312 23728640 28 18409732888831978074 257057 1 17764308744668655919 2748010 2 17903099750004098021 43471831 8 18264498277997312047 4409770 3 18042390366192254452 5104073 3 18339921632279682448 5364581 5 18055616564368974232 58807428 26 18338531737322140763 5924683 9 18200584925711419494 602551 16 18411701011241831338 7364860 26 17618511982538711943 9981440 41 18337958861767617161 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 384.02 10.19 3.84 0.9 26.2 1.83 -0.02 -0.81 -4.43 -4.93 0.35 0.38 -0.07 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 801.743 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 10 15 13 11 16 6 7 3 14 8 5 12 2 17 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 0.12 11 0.03 13 0.62 14 -0.15 15 0.05 16 0.09 17 -0.15 18 0.1 2 -0.57 20 -0.15 3 -0.53 31 0.15 32 0.15 36 0.15 37 0.45 38 0.4 39 0.4 4 -0.48 40 0.45 5 -0.9 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 4 6 8 9 12 hydrophobe 6 10 11 14 17 18 20 rings 6 4 10 11 13 15 16 rings 20 0 0 0 0 0 0 0 1 30