46916266 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 16 16 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 18 19 19 20 20 21 21 22 22 23 23 24 11 15 17 12 14 16 33 16 18 15 17 31 17 18 32 10 11 13 12 25 26 14 27 28 15 16 29 30 19 20 21 22 34 23 35 24 36 24 37 38 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 36 37 38 -2.3286 0.4226 -6.2113 -2.8314 -0.8481 2.1576 -0.1423 2.1407 -3.7358 -4.9628 -3.8401 -6.1575 -2.3787 -5.1297 -1.5081 -1.9297 0.7771 2.7469 4.2317 4.9313 4.9269 6.3264 6.3217 7.0214 -5.1637 -4.8373 -7.09 -6.1011 -5.1693 -5.2841 0.2872 2.7493 -2.5082 4.4086 4.4283 6.8713 6.8637 8.1074 -1.7974 -2.957 -0.9334 2.7026 2.5399 1.1227 -0.4143 -1.0795 0.3069 1.143 -1.0283 0.4385 0.7011 -1.7268 -0.3476 2.0229 -1.426 0.1163 0.1089 0.9428 -0.7312 0.9366 -0.7373 0.0966 1.2652 2.1345 0.9242 0.4785 -2.7043 -1.8652 0.5061 -1.8519 3.5993 1.6015 -1.3674 1.5855 -1.3843 0.0931 -0.4857 0.9664 -0.1214 1.2592 0.1607 -0.5133 -0.0172 0.2881 -0.0441 0.1113 -0.3756 -0.5448 0.1314 -0.6495 -0.0793 0.4896 0.3765 -0.1306 -0.1346 -1.0068 0.7353 -1.0091 0.7329 -0.1393 1.1825 -0.3354 -0.2402 -1.6397 -0.1591 -1.7251 -0.07 0.54 1.4912 -1.6952 1.46 -1.6885 1.4165 -0.1397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 02CBE2AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.9825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10411042 1 18046350735179339111 10595046 47 18410292523703285586 10670039 82 18339070593041729636 10730089 173 18335420170749192823 11315181 36 18411697668945112645 11524674 6 15936411122003818407 11578080 2 17415577651352137493 12107183 9 17691690404327709410 12166972 35 18060137600645473420 12236239 1 18273216400088178966 12390115 104 17677602232791809385 12596602 18 17489866012585352106 12788726 201 18335703875019568099 12838862 33 18339099149915419909 12916748 109 18335136501608676758 13533116 47 18273220824442843810 13631057 29 18338801114025221123 13782708 43 16443354113206134918 14251764 18 18272936016834930290 15183329 4 18411694401276782342 15419008 47 17167866366043793968 15575132 122 18131636715806558013 1577012 14 18343302574341445238 18681886 176 18339368469833671464 20028762 73 18409168822793792790 21033648 29 15769508534178204830 21033650 10 18044626872444588420 21267235 1 18336543820768483447 221357 26 18040715862012888344 2297311 6 17967809440265324533 23402539 116 18335988592454123694 23557571 272 17748817536266131860 23559900 14 18261962821047532113 23569917 315 18343578569051923274 3004659 81 18341895165198783164 335352 9 18334863810552106973 34797466 226 17240759554791142300 350125 39 18411984663039298644 3545911 37 18409731767913871054 4073 2 17560233618918942730 4258327 124 16700877303517180830 4325135 7 18411138038996065263 484989 97 17913485745367318563 5486654 2 18410294696751398791 6138700 20 18412263938818310175 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.17 17.32 2.43 0.92 13.59 0.11 -0.03 -1.4 2.78 -1.82 -0.67 0.32 -0.06 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 986.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 15 10 5 14 17 20 18 2 3 16 9 19 4 13 12 7 6 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.08 10 0.18 11 -0.14 12 0.28 13 -0.09 14 0.46 15 0.1 16 0.81 17 0.5 18 0.54 19 0.09 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.56 31 0.37 32 0.37 33 0.5 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 16 anion 5 1 9 11 13 15 rings 6 19 20 21 22 23 24 rings 6 3 9 10 11 12 14 rings 24 0 0 0 0 0 0 0 1 11