5019834 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 12 19 25 28 10 12 29 8 11 9 19 32 8 9 13 12 14 11 15 16 17 30 18 31 21 33 22 34 18 35 36 20 23 24 22 37 38 26 39 27 40 26 27 41 42 43 44 45 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 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 2.2415 -2.1537 -5.5054 2.386 2.3411 -0.3969 2.0208 2.2148 0.746 2.5037 2.4928 2.2721 3.1471 0.5973 2.6423 2.6244 2.9982 1.7233 -1.7349 -2.7348 2.7724 2.7641 -3.9649 -2.4002 -4.5904 -4.9034 -3.3387 -6.7647 2.4149 4.1456 -0.3487 -0.2054 2.6523 2.6168 3.875 1.6092 2.8812 2.8653 -4.2216 -1.4556 -5.8553 -3.0926 -6.6541 -7.3066 -7.3679 -0.5591 -3.083 2.1645 1.5754 0.4273 -1.5448 -1.7939 -0.3413 -2.3459 2.3979 1.81 0.207 -2.6114 -3.7187 3.7788 2.6304 -3.9841 -4.5378 -1.9435 -0.8542 4.5858 4.0123 -0.9913 0.258 1.1664 0.0308 1.28 1.9845 2.0026 -2.1915 -4.2299 -0.5526 4.2323 2.1978 -4.622 -5.607 5.6607 4.6413 -1.8663 0.3708 -0.1213 2.1587 1.9282 1.1243 2.8728 -2.519 0.3704 -0.3729 -1.6679 0.889 0.1006 0.0624 -0.1497 0.1787 -0.5449 0.7198 -1.5666 0.1433 0.3765 -0.6989 1.8448 0.3412 0.4579 0.1973 0.0449 0.4298 1.7007 0.6531 -0.6988 -0.2358 0.5112 -0.8407 0.2733 -2.589 0.0531 0.4772 0.006 -1.6862 2.8423 0.4042 0.6119 0.3197 2.5804 1.2431 -1.2204 1.0086 -1.4307 1.3616 -0.134 0.0591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004C98BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.4863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17759282778128257786 10256941 240 17761739125913032597 10439779 11 18267857298625599153 10937287 8 18267018556100502321 11059845 2 17835494370616193240 11456790 92 17828491263309798905 11582403 64 17128720603825585842 11725454 13 17126767918477220712 12107183 9 18048294920702861096 12166972 35 18127686029273955939 12173636 292 18049719921277225359 12293681 160 18192741997991798942 12788726 201 17544189385905818906 12925494 130 18048593721657238385 13134695 92 18195797471347426670 138480 1 18265893562310355354 13878862 14 18116416074018310005 13965767 371 18041546044367243108 14068700 686 18194411215472280003 14466204 15 18409721860083637562 14468879 13 18116437123309967433 14674994 50 13965307654571550996 14955137 171 18337110069114961234 151778 21 18408890658930632745 15420108 30 18198315490957611458 16988056 13 18266167327810570965 17868525 174 18265612070338768593 17980427 23 18126817504897846862 18681886 176 18196363720136807987 20567600 299 18338792299992193895 21033650 10 16962113922141742016 21133410 127 17894910745845806589 21591340 35 18343589529306783073 21860390 5 18200593571058457183 22122407 14 18055086372199684737 23559900 14 18335136432884152795 345986 75 17101699744321816506 376196 1 17772185568681919280 44317340 157 18337944607631128189 469060 322 16966626329971623138 4760202 170 17832690285722465069 508706 21 17621324962595247964 5252454 2 18265633124331360861 550186 7 17260479583339631868 57124632 79 18410568521990318385 6201320 215 16755788404241673552 653340 110 17905890627852174531 6700243 42 15960945964259246844 7808743 9 17615976946648960780 9849439 229 18266455606332171537 9981440 41 18121209037707089659 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 10.05 6.66 1.36 21.44 0.43 -0.37 -7.65 0.64 -8.36 1.98 -1.33 -0.89 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 11 8 10 12 13 2 7 9 6 4 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.57 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.63 6 -0.55 7 0.09 8 0.36 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 10 11 15 16 21 22 rings 6 20 23 24 25 26 27 rings 6 4 5 8 10 11 12 rings 6 7 9 13 14 17 18 rings 28 0 0 0 0 0 0 0 1 8