60193607 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 35 16 8 8 8 7 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 27 27 28 28 29 29 30 30 31 31 31 32 33 33 34 32 3 6 15 19 65 26 10 12 23 24 26 16 18 27 28 31 11 14 35 13 16 13 36 37 17 19 38 39 20 21 22 25 18 40 26 41 42 43 44 45 46 47 48 49 50 51 27 52 53 28 54 55 29 30 56 57 58 59 32 60 33 61 62 63 64 34 34 66 67 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 1 1 2 1 1 1 1 2 1 1 1 2 3 15 6 -1 2 1 10 6 14 11 35 2 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 2.3614 4.2935 4.6492 4.2978 -3.4535 2.6927 -4.1724 -1.5008 -6.0543 2.2391 0.7672 1.626 0.4135 2.5938 4.1676 -0.2078 -0.8892 -1.8058 4.0426 3.7947 5.5234 3.0867 -3.9002 -5.5868 0.0553 -3.2177 -4.6186 -6.2617 0.9265 -0.5624 -6.7334 1.1803 -0.309 0.5625 2.7052 1.8801 1.3886 2.0018 2.3282 -1.1718 4.2425 4.7584 3.6296 2.9045 4.6105 5.498 5.8118 6.3203 3.0891 3.3418 2.0454 -4.2435 -2.835 -5.7074 -6.0557 -4.4721 -4.1591 -5.864 -7.3338 1.4027 -1.2418 -6.6141 -7.8101 -6.3514 5.2224 -0.7893 0.7495 5.5185 -1.759 -2.4047 1.6156 -1.0765 -1.331 -0.551 0.7462 -1.0369 0.0835 0.0267 -2.1115 -1.2438 0.6457 -3.0592 0.9932 -1.5449 -0.5118 1.0905 -4.3808 -3.1851 -2.6544 -0.0724 -0.76 2.3596 -0.7389 -0.933 -1.6167 3.1394 2.9018 -1.8371 4.4611 4.2236 5.0033 0.666 -2.3079 -3.0477 1.5341 -0.0279 -2.5324 1.8767 0.2853 -5.1612 -4.3489 -4.7357 -3.9657 -2.247 -3.4431 -3.4026 -1.7238 -2.6537 0.9677 -0.0857 -1.2302 0.2303 -0.4758 -1.9303 -2.6395 -1.6694 2.7253 2.3081 -1.3815 -1.8782 -2.8634 1.9165 4.6453 6.0312 1.543 0.5362 1.8424 -2.4209 2.7256 0.3996 0.5641 0.8116 -1.5397 0.313 0.5836 1.0684 1.0191 -1.0646 -0.7163 0.4983 1.3576 1.2306 -1.1255 -0.038 -1.4178 -1.7234 -0.7958 0.8652 0.1193 1.5664 -1.8373 -0.2047 0.88 -1.0078 -2.5581 0.5136 -1.374 -0.6136 1.1186 2.1164 0.5628 -1.2987 -1.8832 1.7016 -0.3901 -0.9857 -0.7907 0.5875 0.6043 -2.1866 -1.9068 -0.7104 -2.5309 -2.2344 -1.4029 -0.8483 -1.0305 1.8466 0.9173 -2.8233 -1.865 -0.1616 0.0194 1.7665 -1.615 -3.5474 -2.3595 -2.6026 -2.4313 -2.2521 -0.9131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B4700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17533745331659690357 11093857 51 17898584330236787852 11115154 58 18338226052274236957 11135926 11 18117583883888881452 11331351 85 18058178228360037209 11445158 3 16701151146273371520 11763715 3 18196387935140278038 11991303 11 17469889878720196757 12160290 23 17614017195778492944 12788726 201 17757547456832595449 13140716 1 17689459473385822488 13690498 29 17982466897175156870 13757389 114 17185337348321658132 13911987 19 17828235347356477420 14068700 675 18116709626084262790 14347329 18 15936954255653186719 14556957 393 18043838410473977150 15775530 1 17392216400442479595 15950262 2 14997986902983552044 17909252 39 18337945792340975333 1813 80 18272375235128122967 19311894 1 17543365856455064958 20775438 99 17979049894151030447 23536364 44 17970337132088736071 23559900 14 17749667497904701323 23929065 36 17903614316929254666 24771293 8 18343012320409540272 24771750 20 17610923552231048949 283562 15 18044946670913458306 3388396 114 18191050991968204308 350125 39 17612338263525573736 4015057 19 18334861640881855995 4017518 198 17838332240366144528 4066623 53 17969203604019614077 46194498 28 18264467646870825767 504843 32 17259337198937239780 5080951 261 17696454201115601858 5171179 24 18339067242503632137 59025328 239 18055885845405425829 5969126 39 18267023852154361670 613672 6 18335423443673184610 6669772 16 18051689142281497396 6700243 42 17341843048789706822 6898599 12 8104639834141554135 70251023 43 18338799996637216570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.96 12.47 6.86 2.14 17.96 9.83 0.34 -15.36 5.7 -9.73 0.32 1.14 -0.45 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1403.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 14 15 27 6 17 28 13 10 26 24 4 25 3 20 29 22 23 8 16 18 21 7 5 30 2 9 12 19 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.11 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.4 19 0.28 2 0.37 23 0.3 24 0.3 26 0.54 27 0.27 28 0.27 29 -0.15 3 -0.5 30 -0.15 31 0.27 32 0.11 33 -0.15 34 -0.15 4 -0.68 40 0.15 5 -0.57 6 -0.6 60 0.15 61 0.15 65 0.4 66 0.15 67 0.15 7 -0.66 8 -0.62 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 1 9 cation 4 15 20 21 22 hydrophobe 5 6 10 11 12 13 rings 6 25 29 30 32 33 34 rings 6 7 9 23 24 27 28 rings 6 8 11 13 16 17 18 rings 34 2 2 0 0 0 0 0 1 1