5320418 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 13 13 14 15 16 16 18 18 20 20 21 21 22 22 23 23 25 26 27 27 27 28 12 18 14 19 15 24 14 33 17 37 21 39 19 24 25 40 28 12 13 14 15 17 19 29 16 17 21 20 23 22 24 30 31 26 27 25 28 26 32 34 35 36 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 14 2 4 11 29 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 0.5392 -3.0869 0.226 -1.6636 -4.1311 -1.6085 -4.8351 2.3301 4.1251 1.9295 -1.6384 -0.5895 -2.7949 -1.7631 -0.7514 -1.9363 -2.978 1.6677 -3.7218 2.1955 -2.0868 3.373 2.3146 1.6119 3.4801 4.0074 3.9889 1.7963 -1.0316 -1.5042 -3.121 4.9185 -1.4204 4.7153 4.5231 3.2352 -3.9726 1.225 -1.7002 4.9122 -0.5835 -2.5954 2.2611 -2.7749 1.4822 3.64 -1.344 3.0019 -2.3712 -3.7391 -0.8851 -0.0487 -0.3578 -2.3561 1.321 1.8521 0.9984 -0.3509 -1.4428 0.9274 3.3285 1.0872 -1.4661 2.1274 -1.3005 -0.0246 2.425 -2.8117 -2.873 3.8942 3.6704 0.0989 -3.7162 2.3779 2.7862 3.1566 2.3423 -2.9634 4.6012 -2.0603 -1.2563 0.0784 -0.9221 -1.8092 0.9155 1.5098 0.933 -1.4281 1.317 0.5934 -0.3647 -0.7054 0.1777 -0.46 -0.5099 0.026 0.3874 -0.5128 0.457 -0.3314 0.2082 0.4094 0.0275 -0.9585 0.7735 0.9664 0.6739 -0.1954 0.168 -0.5265 0.0994 1.5476 -1.7995 1.4938 -0.2105 0.9839 1.3364 -1.1264 1.6247 1.7962 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00512EE200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.3722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.17 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410295847527957218 11370993 70 17982725277627101665 12422481 6 18120964749427756873 12553582 1 18125165080791597655 12633257 1 17976246946916369890 12788726 201 18267602366552344385 13004483 165 18338784685300021011 13140716 1 18339360876189028080 13965767 371 17769976473859492275 14081887 123 18343011207580532408 14178342 30 18337382760740425056 14223421 5 18410009901485003748 14787075 74 17625255695247706832 14790565 3 17902803194828161804 15927050 60 14954615000299098132 16110190 28 17977095765793841674 16945 1 18409735040684271157 17349148 13 18340189809557531573 17492 89 18407478868525690051 1813 80 17167864170624038332 20715895 44 18194118513440676665 20739085 24 18259984877665963884 21033648 29 17343197663836364930 21421861 104 18263381281536380345 23184049 29 18409733928282278141 23559900 14 18408881810991794348 2748010 2 17977947882271181964 34934 24 18269554013035095015 350125 39 18410575106839756236 352729 6 18269565948886581461 392239 28 17912069853320784192 5104073 3 18410293601143985289 6287921 2 18411415137991899282 6823239 73 18129395817115716094 7097593 13 18336264531412999458 9709674 26 18269551637454132039 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.53 7.66 4.44 1.17 0.34 0.27 0.11 -1.15 -3.22 -0.11 -0.23 -0.15 0.12 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.977 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 7 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.17 10 -0.57 11 -0.14 12 0.08 13 0.09 14 0.7 15 0.08 16 -0.14 17 0.08 18 0.08 19 0.63 2 -0.43 20 0.09 21 0.42 22 -0.14 23 0.09 24 0.63 25 0.08 26 -0.15 27 0.14 28 0.42 3 -0.23 32 0.15 33 0.4 37 0.45 38 0.06 39 0.4 4 -0.68 40 0.45 5 -0.53 6 -0.68 7 -0.57 8 -0.57 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 11 13 14 19 rings 6 11 12 13 15 16 17 rings 6 18 20 22 23 25 26 rings 7 1 3 12 15 18 20 24 rings 28 1 0 1 0 0 0 0 1 60