6875112 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 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 5 -1 9 1 1 1 1 1 2 2 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 18 19 20 3 4 7 10 19 20 9 9 8 25 17 13 11 12 14 21 15 22 14 15 23 24 17 18 19 26 20 27 28 29 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 8 -1 7 17 16 26 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 -0.3724 5.49 -1.0118 -0.0161 -4.6482 -3.7923 1.0258 1.7129 -3.8632 -1.3959 -2.2755 -1.3337 -3.0305 -3.0928 -2.151 3.5992 2.7741 3.3508 4.7233 4.3074 -2.3354 -0.6521 -3.7647 -2.0746 1.1241 3.0949 2.5212 5.1414 4.3682 -2.6888 2.1399 -3.7691 -2.8903 2.2181 3.0008 -2.1969 -1.0354 2.1187 -1.2792 -1.1465 -0.2859 0.973 -0.0202 0.8403 0.4198 -0.7179 1.2866 0.7594 2.2736 -1.9041 -0.3662 0.0503 1.5947 -2.3984 -1.3031 1.2073 0.2741 3.0665 0.2822 -0.374 -0.4572 1.681 -1.1063 0.7576 -0.5657 -0.0277 -0.1322 0.1609 -0.9135 1.138 -0.0336 -1.0109 1.0408 -0.3294 -0.695 0.7639 -1.0359 0.857 -1.6897 1.9803 -1.8625 1.8197 -1.5681 -1.5765 1.4552 -1.9073 1.5891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068E7E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.0675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18343582958254492664 10615611 76 17097792406967654804 10937287 8 18411134693379954911 11045515 52 17480291709717378054 11370993 70 18412542119803433884 12107183 9 18262786382033673850 12173636 292 18411417336551158839 12500047 106 18411140272837955844 12788726 201 18045490078402186074 12892183 10 12540708023662712734 13103583 49 11675157012589738653 13590594 115 17187578139396055410 14123255 52 18410857633386927328 14142880 1 18114459054462601303 14251731 5 9511458926950234908 14251764 75 18270411472917424009 14468879 13 18261399931355067249 14848178 96 18410854317894214732 15422964 175 9078815360522183311 17780758 139 12035712237657585028 17834072 32 18410578383567643172 20645477 56 18270133429724551314 21401589 2 18336273409036703705 22182937 141 18340778138113729290 22749437 52 18268431403078657532 23559900 14 18059292055330276222 27216 239 18188499089054993883 341906 21 18194672890675636192 394222 165 18191016812091026147 4028521 119 18273216430274321268 43658 37 18338232661600748549 474 4 18264767662493417459 5048184 11 18410857659436617752 526903 126 18342738528791509923 56633871 153 10953461812735357033 7097593 13 10738443517908943147 7808743 9 18336548338937221172 84936 182 18269834211915771938 9981440 41 18340198700293198466 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 380.87 10.42 3.83 1.2 10.65 1.29 -0.16 -11.01 2.13 -3.29 -0.43 -0.2 0.06 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.574 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 14 19 6 10 21 17 11 12 16 13 7 20 2 9 3 4 8 5 15 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.45 10 -0.01 11 -0.15 12 -0.15 13 0.13 14 -0.15 15 -0.15 16 -0.09 17 0.48 18 -0.15 19 -0.11 2 -0.08 20 -0.11 21 0.15 22 0.15 23 0.15 24 0.15 25 0.42 26 0.06 27 0.15 28 0.15 29 0.15 3 -0.65 4 -0.65 5 -0.52 6 -0.52 7 -0.58 8 -0.43 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 acceptor 5 2 16 18 19 20 rings 6 10 11 12 13 14 15 rings 20 0 0 0 1 1 0 0 1 1