11673547 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 8 7 7 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 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 10 33 4 5 11 21 6 8 22 7 9 23 7 24 25 26 27 10 28 29 10 30 31 32 12 13 14 16 15 34 17 18 17 35 19 36 21 20 37 20 38 39 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 4 2 6 8 22 3 1 5 2 7 9 23 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 -3.6924 -1.3594 4.5861 -2.2885 -2.1944 -3.3585 -3.2969 -2.8565 -2.7535 -3.5393 -0.1332 1.0967 -0.0387 2.3438 1.1876 1.0686 2.3719 3.526 2.2529 3.4792 3.5984 -1.8199 -1.65 -4.3569 -3.1001 -3.0108 -4.2609 -3.6446 -2.1655 -1.9636 -3.4309 -4.548 -4.1967 -0.8927 1.2038 0.1322 4.5066 2.2174 4.4005 2.6023 -0.6659 2.6149 -0.4926 -0.8015 -1.5547 -1.7571 0.9366 0.598 1.1989 -0.0705 -0.8014 1.3462 -0.1327 2.0037 -2.2044 1.2703 -0.8869 -2.9378 -2.2804 2.0151 -0.6681 -1.2188 -1.2685 -2.4979 -2.7948 -1.5797 1.0256 1.7178 1.2795 0.5276 0.7687 2.9419 2.0048 3.0913 -2.7573 -0.4181 -4.0227 -2.8524 -0.3833 0.1333 0.0043 1.2527 -1.0627 0.9451 -0.5744 1.1517 -1.3851 -0.2035 0.1036 0.0236 0.153 -0.0042 0.1257 -0.0282 0.0478 -0.0829 -0.1064 -0.1337 0.0237 2.2271 -1.9166 1.2906 1.4418 -0.7857 -1.0615 1.9152 1.4692 -1.7187 -2.2466 -0.1943 0.3756 0.1112 0.1444 -0.0081 -0.1069 -0.1456 -0.1944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B21FCB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8757 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18407759222657821673 10967382 1 18123188991834568682 11578080 2 17677041339948115236 116883 192 17910112409010945894 12553582 1 18051417262462393826 12788726 201 17131280043446662113 13140716 1 18337394846382731314 13224815 77 18410012164922141264 13296908 3 18410293605412746867 13944108 23 16241508796716252909 14022347 108 17762627187499693846 14223421 5 18336553810403692619 14790565 3 18265060317835275068 15042514 8 17185313141596431226 15196674 1 18410575097584949560 15219456 202 18334295378859406033 15309172 13 18193840568293327104 15442244 35 18269274551875748121 16945 1 18267022756478310434 17492 89 18412544314474265063 18186145 218 18271817847257310284 19049666 15 18261114054100051475 19591789 44 17329996205473005994 200 152 18129093588904412671 20645477 70 18272086080538773878 21033648 29 17314223372440057285 21501502 16 18411133636865414279 21524375 3 17984427609690011140 221490 88 18409454674136377994 22393880 68 18342462555973932388 2334 1 18411982498354390186 23366157 5 18186520990944417746 23419403 2 14423976751413109818 23557571 272 17385448738800811927 23559900 14 18267860597751254378 2748010 2 18408606980624928718 335352 9 18194682553518375094 34934 24 18194116322379153682 350125 39 18410862079005418635 5104073 3 18408888429578648417 543358 83 18268150855709062940 59755656 215 18337956821357542215 6287921 2 18115041812530755540 633830 44 18129958870006096388 7364860 26 18412826859281934378 74978 22 18339922610967638319 77492 1 17632579352852236675 81228 2 17550110255957459034 84936 182 18130219449956408264 90525 40 17846215540461492823 9709674 26 18410292467431140239 9981440 41 18266168629633776008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.34 7.77 3.12 0.97 0.93 0.05 0 -1.8 0.22 2.26 0.11 -0.98 0.05 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 924.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 10 0.28 11 0.1 13 -0.15 15 -0.15 16 -0.15 17 0.07 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 0.48 3 -0.56 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.37 5 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 cation 1 3 acceptor 6 11 12 13 14 15 17 rings 6 12 14 16 18 19 20 rings 8 2 4 5 6 7 8 9 10 rings 21 2 0 2 0 0 0 0 1 1