13871363 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 8 8 8 8 8 8 8 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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 16 17 17 18 20 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 12 14 25 18 26 19 27 16 33 15 22 28 20 37 24 29 11 15 16 17 13 14 20 21 15 18 19 30 19 23 22 31 24 24 32 34 35 36 38 39 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -0.2779 0.9662 -5.7593 -4.6014 -4.2037 -1.7914 4.7784 1.9034 6.0096 -2.2118 -1.6322 0.5495 1.9781 0.1177 -1.3397 -3.5993 -2.4381 -4.4032 -3.8239 2.599 2.7164 4.0701 3.9526 4.6881 1.3738 -6.3249 -5.0491 5.4145 6.3386 -1.9879 2.2421 4.4417 -3.5454 1.9691 0.5133 2.0004 2.5003 -6.1111 -5.9413 -7.4088 -5.6592 -5.6625 -4.1966 4.6718 6.1447 5.9386 7.4266 5.9922 5.8996 -0.7652 2.6271 -0.1293 -2.6093 2.0538 2.9686 -0.2417 -0.5198 -1.0466 0.6941 -0.5572 0.3197 -0.0415 1.5758 1.8469 0.8462 -1.6668 -0.265 -1.5191 -0.446 0.0246 -0.3122 -0.7828 -0.7159 3.2663 0.1668 -3.3599 0.9999 -2.4117 -2.6443 0.3268 -1.0973 2.7473 2.6158 3.6525 4.1208 -0.8177 -0.6361 1.1184 0.2495 -2.7363 -4.1892 -3.7697 1.7987 1.2536 0.8969 -2.5141 -2.7168 -3.0581 -0.0031 -0.7323 0.2221 0.6127 -0.2819 -0.613 2.0724 -2.6262 -0.2859 -0.1526 0.0444 -0.2458 -0.272 -0.4609 -0.4247 -0.094 0.3015 0.1637 0.361 -1.4556 0.9112 0.9108 -1.4559 -0.2726 0.4622 1.4966 -0.5143 2.3692 -0.0367 0.4559 1.8426 -2.3747 -0.4392 1.1057 1.0203 0.1886 -3.3339 2.2091 1.8779 1.3792 -1.1753 -0.1518 -1.0651 2.4619 1.5942 3.3233 -0.0737 0.9558 -0.8033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D3A90300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.4799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.943 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18267852909870389346 11405975 8 18340777043667156651 11963148 33 17475796927927242375 12166972 35 17603595114358794076 12236239 1 17386012724173557036 12422481 6 18059572528903912733 12553582 1 18261109673391606403 12633257 1 18338811078127067601 12788726 201 18041560226475926897 13140716 1 18337958999539009481 13540713 5 18193013706112566933 13583140 156 18057872572907282294 13782708 43 18060700568211507806 14294032 229 17461722792776645197 14840074 17 13973686173745698163 15131766 46 15625072395992018192 15183329 4 15430032132726880655 15348495 7 18060415837163939330 17349148 13 17312823758166307130 17492 89 18122066674553248431 1813 80 17240753021613232820 18681886 176 18113342994995460862 19141452 34 18131072653852323631 200 152 16225765198849036772 20028762 73 18270961374918592015 20691752 17 17313661676221336285 21033648 29 17489293166473444938 21267235 1 18259994764485435451 21792934 111 18411982503762389177 21859007 373 18115288000790099717 22122407 14 15626227931104624803 23366157 5 17751646691132497285 23522609 53 17973763317648472693 23557571 272 18269840826629865308 23559900 14 18337669827807084249 3004659 81 17676491648585194134 312425 54 18202283597761021619 335352 9 18408044009935175581 3411729 13 18193557998543834216 3882209 13 17120546915520833439 4340502 62 15913327987564200374 463206 1 18260551146880954499 5104073 3 18266751362575704393 57527293 21 18058995268858114614 59755656 215 18263646169228821534 7495541 125 18273215288308691282 7970288 3 18336265742389165858 9709674 26 18119536689675503211 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.98 14.62 2.99 1.5 1.05 0.53 0.15 -8.52 5.14 -1.97 -0.33 2.06 0.07 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1185.607 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 10 8 2 6 3 12 9 4 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.16 10 0.09 11 0.08 12 0.05 13 0.03 14 0.09 15 0.47 16 0.08 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 37 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.36 8 -0.53 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 10 11 12 14 15 rings 6 10 11 16 17 18 19 rings 6 13 20 21 22 23 24 rings 29 0 0 0 0 0 0 0 1 24