3569151 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 16 16 8 8 8 8 8 7 7 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 2 2 2 2 7 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 3 4 8 10 5 6 8 11 16 9 16 26 11 12 13 14 24 15 25 15 27 28 17 18 19 20 29 21 30 22 23 22 31 32 33 34 35 2 2 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 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 1.7235 1.5057 1.663 1.5696 1.279 1.3181 -1.4115 0.7372 -0.6299 3.2443 3.14 4.4726 4.26 5.6141 5.5087 -1.6521 -3.0244 -4.0484 -3.272 -5.35 -4.5735 -5.6125 -6.4615 4.559 4.1835 -0.7684 6.5958 6.4101 -3.8473 -2.4969 -4.7794 -6.6221 -6.2912 -7.4185 -6.5446 1.4758 -1.3169 1.991 2.3128 -1.4118 -2.4311 -0.6296 0.0779 0.2933 0.6201 -0.7183 1.2098 -1.5159 0.4192 -0.9325 -0.102 0.1226 -0.6919 1.1456 -0.4784 1.3591 0.5471 -1.346 2.2503 -2.5606 0.671 0.8514 -1.5299 -1.4958 1.8176 2.1616 0.7237 -1.6598 -0.8136 -2.2379 0.2899 -0.4763 1.6412 -0.8814 -1.9031 0.4286 1.7121 0.1619 -0.235 0.1109 -0.2567 0.3463 -0.4029 0.1952 -0.1764 0.6244 0.1464 0.6062 -0.7568 0.1526 -1.2105 -0.7558 0.6391 0.639 -0.6832 -1.1657 0.37 -0.2847 1.3098 -1.1117 -1.9128 -1.1171 1.6746 0.6194 0.0102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003675FF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.5913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18263073461705426152 10366900 7 15574428838998547945 11421498 54 16630253510690215539 11578080 2 13913762808024398772 11646440 116 18060421330579832072 12011746 2 18408327670623056118 12166972 35 18343024410431592384 12236239 1 16702303451069482705 12403259 415 18410285943507770985 12616971 3 16558750152686459001 13402501 40 18334293162899043429 13533116 47 16845577483323934422 14170010 4 18342174492153697792 14341114 176 18411422821250392511 14573314 32 18040715840004970525 14863182 85 17203339887951779990 15183329 4 18040712528680338921 15537594 2 15482672360425002631 15788980 27 18272365373882925485 17349148 13 17489872630697535499 17844677 252 18334300868297609069 19489759 90 17458063759775376667 200 152 17917711284162810097 20645477 70 18271811185789654902 21033648 29 18339345427524545681 21033650 10 16734966514215416772 21267235 1 18201728319304622382 21279426 13 18190738631242844068 21285901 2 18261393287393938932 21315763 129 18187363224913974733 21623969 137 18130794468657057271 21709351 56 18409722997917512309 221357 26 18410568470899304973 23402539 116 17530962479960698719 23557571 272 18114183034373703741 23559900 14 18261106392263724865 3004659 81 17313663738359435914 351380 180 18259703410809591813 3545911 37 18413389856047583195 4325135 7 18343017826900666967 46194498 28 18114464556004659549 465052 167 18341896264805298142 5104073 3 18270398282897992497 5283173 99 18188768332192114589 542803 24 15770058337041650921 59755656 215 18113050528759901475 7495541 125 18334579061496903077 9999458 23 17894630400702637566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.72 14.42 1.95 1.15 9.66 0.1 0.02 -1.74 0.38 -0.94 0.07 0.38 0.06 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 933.903 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 11 14 9 5 4 7 13 12 1 16 10 6 3 8 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 1.45 10 -0.01 11 -0.01 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 0.09 18 -0.15 19 -0.15 2 1.45 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.35 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 2 8 10 11 rings 6 10 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 23 0 0 0 0 0 0 0 1 2