31041 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 7 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 11 16 17 3 4 5 19 9 10 20 6 21 22 7 23 24 8 25 26 8 27 28 29 30 11 31 32 12 13 33 34 14 35 15 36 18 37 18 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 3 2 9 10 20 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 42 43 44 45 3.12 -1.546 -0.1772 -1.9973 -2.5824 -3.3878 -3.9718 -4.4132 0.8388 0.2879 2.2075 1.0278 -0.0439 1.4544 0.3825 4.4397 3.2293 1.1317 -1.4758 -0.2643 -1.9963 -1.3363 -2.3352 -2.63 -3.7033 -3.3499 -3.9674 -4.6962 -5.3816 -4.5573 0.4894 0.8808 2.078 2.6356 1.2766 -0.6152 2.0325 0.1334 4.9127 4.3647 5.1053 3.4124 4.0608 2.3484 1.4629 -2.225 -0.5262 -0.269 -1.9703 0.4729 -2.2367 0.2024 -1.2363 -1.3418 1.1501 -1.1955 1.3905 2.1555 2.6917 3.4568 -2.0747 -2.1692 3.7248 -0.3863 -0.3753 -2.1858 -2.6938 1.5 0.4276 -3.2548 -2.1794 0.4001 0.8924 -1.4141 -1.3919 -2.3376 -1.343 -1.3034 -0.202 0.6229 1.9587 2.9019 4.2609 -1.1211 -2.1344 -2.8875 -1.1544 -2.7976 -2.5904 4.7381 0.1918 -0.1649 0.4625 0.0922 0.3669 -0.4802 -0.2057 0.044 0.006 0.1728 0.6777 -0.9673 1.0584 -1.2332 0.7924 0.8066 -1.2667 -0.3534 -1.2537 1.5544 1.1679 -0.3935 0.0845 1.4621 -0.2249 -1.5751 -1.2849 0.242 -0.4371 1.1202 0.2995 -1.086 1.7622 0.5057 -1.6904 1.9604 -2.1283 1.4787 0.5447 1.8982 0.495 -1.6384 -1.6101 -1.7604 -0.5609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000794100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.0478 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 11045515 52 18187645748031088316 11265709 11 18410016494418175578 11578080 2 17459728398667792556 11833330 49 18192710051365083336 12173636 292 17330833518322346292 12532896 13 17116351221944866484 12553582 1 18266757808435982678 12730499 353 17905056098949166587 12788726 201 18119257168708816098 13004483 165 18192700155623816026 13134695 92 18272072916643534781 13294875 104 17913487127713421256 13681431 1 18410300241369165378 13955234 65 18194123151698752219 14178000 15 18412543223514914561 14181834 199 18261115230942111716 14790565 3 17691131426576477928 14955137 171 18194990473120729083 15042514 8 18049725113913889235 15442244 35 18411702084577428121 15502722 9 18120657087312625143 17357779 13 18126263273484755076 1813 80 18339649949052984974 19591789 44 16683173838705902791 20028762 73 15891676773984726242 20097449 115 18410285878893039114 20510252 161 17982162314973128570 20559304 39 18268989959074449609 20567600 347 17688869061121326978 20600515 1 18271247105800619347 20671657 1 18340207522123660827 20671657 53 18410009918675727731 21041028 32 18411702054375714793 21304303 282 16747006081062146140 21501502 16 18268431403268438123 21524375 3 17621889007543491309 22112679 90 18052285940914194464 221490 88 18262806310054484675 23366157 5 18043243741865287947 23402539 116 18265886965431155266 23419403 2 18054476215347985240 23557571 272 18268146457953092086 23559900 14 18340192107655327859 3071541 158 18335697239268688951 3071541 250 18411145752878530931 3091708 16 9428527162908152272 312423 11 18270406122020772651 314173 41 18410580578101129355 43471831 8 17689712386745540067 4409770 3 17756409479308833349 458136 41 17903652018025519225 6138700 20 18266466576285281212 6443956 14 18410289242047760040 6992083 37 18198354965631874059 7364860 26 18267865167015935619 81228 2 18122074100055415626 84936 182 18053106404322067497 9709674 26 18191583258390620291 9981440 41 17616807077895835681 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 365.45 6.67 4.44 1.05 3.29 3.43 0.13 -6.88 0.15 -3.78 0.15 -0.65 0.22 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 743.732 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 23 25 26 20 15 9 10 4 8 18 21 2 5 3 7 14 19 12 24 11 6 13 16 22 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.81 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 0.27 18 -0.15 3 0.14 35 0.15 36 0.15 37 0.15 38 0.15 45 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 6 10 12 13 14 15 18 rings 6 2 4 5 6 7 8 rings 18 1 0 1 0 0 0 0 1 1