2145 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 16 10 11 10 11 24 17 32 33 6 7 8 10 9 18 19 12 20 21 13 14 11 22 23 25 26 27 15 28 16 29 17 30 17 31 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 6 7 8 10 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 1.6753 2.744 2.1927 -4.7598 0.7478 1.4167 0.8264 -0.7311 1.4908 1.585 2.213 2.2586 -1.1681 -1.619 -2.5085 -2.9595 -3.4042 2.4508 0.8926 0.3962 0.2469 2.0356 0.4947 2.6982 2.9627 2.6347 2.2962 -0.5131 -1.2979 -2.8435 -3.6478 -5.4095 -5.0822 0.9487 -2.8786 -0.9355 -0.74 0.8005 0.269 2.345 0.3866 -1.2501 0.3104 -1.7683 2.8191 -0.353 0.7555 -0.7282 0.3804 -0.3615 0.6218 0.6085 2.754 2.7787 -1.586 -1.7036 -1.2774 2.3401 2.7108 3.8936 -0.662 1.3297 -1.306 0.6716 -0.4762 -1.2797 2.06 -0.2494 0.8576 0.1873 -0.1836 -1.4713 -0.1936 -0.0838 -1.472 1.0093 -0.2549 -0.3235 1.01 -1.0887 1.0999 -0.9987 0.0955 -1.56 -2.3722 0.7304 -1.0175 -2.3616 -1.501 1.6705 0.3607 -1.3455 -0.1078 1.817 -1.9525 1.9576 -1.7881 -0.5415 0.9796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000086100000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 17973733768246796948 12326174 3 18272381905127872668 12592029 89 18337956804768639992 12725867 57 18409164385759870044 12932764 1 17131838702785249817 13538477 17 16415200126329510437 14252887 29 17969235597626276585 14289901 80 18199755898507594819 14817 1 16617285110627427940 16945 1 18339063986706807852 1813 80 17701562631359905646 18186145 218 17458058253838261109 19786989 88 18265892643446063717 20361792 2 18199756842572380902 20559304 39 16415491436570260459 20645477 70 18334849563518098263 20711985 344 17688867540961159320 21452121 199 18189614947776879482 21524375 3 17539410242371829540 2255824 54 18271816747392430255 232386 152 17095787854865865146 23526113 38 18114471062895800738 23557571 272 17385718127971803461 2748010 2 18122884470115978484 3060560 45 18194687192199599596 3729539 64 18120687797057117748 5845 1 11422125929549199940 7364860 26 18335986462250623356 74978 22 18336554850001692209 81228 2 17621888582563294360 81539 233 18117843415424321092 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 328.15 5.45 2.36 1.45 6.49 0.2 -0.18 -1.61 -0.08 -3.01 0.31 -0.4 -0.01 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 699.347 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 2 7 4 8 6 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 0.57 11 0.57 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 2 -0.57 24 0.37 28 0.15 29 0.15 3 -0.49 30 0.15 31 0.15 32 0.4 33 0.4 4 -0.9 5 0.2 8 -0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 3 5 6 9 10 11 rings 6 8 13 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 3