15681715 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 17 7 7 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 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 17 17 18 18 18 19 19 20 20 21 15 5 15 22 7 8 9 6 7 10 11 23 16 17 15 22 13 24 14 25 13 14 18 26 27 19 28 20 29 30 31 32 21 33 21 34 35 1 2 1 3 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 -0.4236 0.9228 -3.8544 -1.2859 1.0666 2.4328 0.0076 -2.3998 -1.4707 3.0963 3.0959 5.0764 4.4166 4.4161 -0.3454 -2.9368 -2.9379 6.488 -4.012 -4.0133 -4.5503 -2.7891 0.1831 2.5968 2.596 4.9211 4.9202 -2.5295 -2.5317 6.6951 6.695 7.1752 -4.4304 -4.4326 -5.3877 -4.0103 -1.8198 -2.5002 -0.0988 -0.4755 -0.0097 0.4178 0.8244 -1.4795 0.217 0.2159 0.8917 0.6671 0.666 -2.288 1.2693 1.2682 1.3726 2.1577 2.1567 2.6015 -2.0439 1.4906 0.046 0.0441 0.8373 0.8353 0.9329 0.9311 1.9896 1.9914 0.5207 2.504 2.5022 3.2931 -0.0006 0.0008 -0.0015 0.0007 0.0009 0.0004 0.0008 0.0001 0.0006 1.2081 -1.2077 -0.0005 1.2077 -1.2083 0.0007 -1.208 1.2079 -0.0009 -1.2081 1.2078 -0.0002 -0.0007 0.0006 2.159 -2.1582 2.1551 -2.1561 -2.1587 2.1587 -0.882 0.8788 -0.0001 -2.1487 2.1482 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EF48B300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17617941769432810803 10493431 412 18410863122840785609 10498660 4 18413389821809502104 105312 117 18410012113308953900 11796584 16 18342182164189284326 12107183 9 18190448373770468810 12236239 1 17604702404573386002 12390115 104 18341342136023359400 12403259 118 17530975673974138277 12403259 415 17988640856833284984 12788726 201 18045788046242963730 12892183 10 16153708656983540568 13140716 1 18265333910882008675 13540713 4 18267603337536927607 13540713 5 18265878199540197235 13965767 371 17969499308175464060 14142880 1 18261387867150511903 14341114 328 16298687013406266660 15042514 8 18049164667805783611 15324884 4 17318187026211479373 15342168 16 18193842548758937101 16752209 62 18337662126450778683 1741750 31 18412262813595004907 17980427 23 17458070378066766509 19784866 34 18341332176168513585 204376 136 18337108964996453969 20510252 161 18271527601699185003 20645477 56 18412832403657543152 21033648 29 17632006546655649440 21236236 1 18411136965306930087 21279426 13 18200886084913462566 21756936 100 17417261939772731025 22182313 1 18271824409614437279 23402539 116 18268986673282712695 23557571 272 18201446938632465364 23559900 14 18201164274303124974 23569917 315 18338509751332681767 25147074 1 18336248068661559291 283562 15 18338795723593383795 3268164 11 18271519909317734447 350125 39 18338239383409566489 38570 142 17343809001002288065 469060 322 18263096547122766403 474 4 18196929981345542057 5104073 3 18334006203808200810 559249 180 18408599254633345770 59755656 520 18341618083382415222 6327066 14 18261667082790393285 633830 44 17987241027627112829 77188 2 17329711431951258775 7808743 9 18409448072624093968 9862522 239 17967805012233339725 9981440 41 18335981995774994331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.66 11.39 3.41 1.15 12.3 3.36 0 -9.65 0 -4.4 0 0.06 -0.57 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 973.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.49 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.48 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 33 0.15 34 0.15 35 0.15 5 0.31 7 -0.15 9 0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 6 2 4 5 7 9 15 rings 6 6 10 11 12 13 14 rings 6 8 16 17 19 20 21 rings 22 0 0 0 0 0 0 0 1 1