53384789 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 17 16 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 20 20 21 22 22 23 23 24 25 24 19 21 9 10 7 8 11 19 20 26 9 27 28 10 29 30 33 34 31 32 12 13 15 35 16 36 15 16 17 37 38 18 39 19 26 21 22 23 24 40 25 41 25 42 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 17 14 39 18 19 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 30 31 32 33 34 35 36 37 38 39 40 41 42 2.6189 3.3347 -6.1215 -3.889 2.1037 4.175 -4.5344 -4.1163 -6.001 -5.6053 -2.6998 -2.4044 -1.8092 -0.3278 -1.2185 -0.6234 0.9088 2.1733 2.4615 2.5453 3.2434 2.3517 3.7531 2.8565 3.5478 3.277 -4.4798 -4.0298 -3.5641 -3.7594 -5.7671 -6.1693 -6.5676 -6.4564 -3.0918 -2.0015 -1.0032 0.0506 0.7613 1.8105 4.2937 3.9403 5.0453 -0.545 1.672 -0.0237 -0.1139 -4.132 0.2013 1.0267 0.5614 1.3418 -0.7567 -1.4992 -0.7451 -2.2183 -2.23 -1.476 -2.9805 -2.493 -1.0528 1.1183 1.0853 2.3635 2.2511 3.528 3.4703 -3.3988 -0.6928 1.028 1.9241 0.7363 2.2021 0.4969 -0.2882 0.8429 -1.5314 -0.1694 -2.8057 -1.461 -4.0511 2.4041 2.2136 4.3768 -1.2159 1.3798 0.2593 0.0589 -0.8454 -0.269 1.357 -0.9432 1.1477 -1.0301 -0.011 -1.1544 1.0624 -0.1507 -1.2242 0.9927 -0.2235 -0.1462 -0.0006 -0.3852 0.8257 -1.0222 1.4198 -0.4363 0.7687 -0.2141 1.9892 1.8723 -0.6375 -1.9372 -1.6872 -1.4435 0.7474 2.1024 -1.9958 1.9633 -2.1212 1.8456 -0.3633 -1.9639 2.3605 1.2242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E965500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.3463 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.669 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18201721730993549841 10763959 59 18265331716480150669 10928967 22 8718564834216594193 10937287 8 18123472945112741804 11045977 3 17968389931556643259 11059845 2 17765126747551613512 11640471 11 18051121786065929762 12107183 9 18048015644796839488 12166972 35 18129657470491437899 12173636 292 17836079349013113558 12422481 6 18042102362907263032 12633257 1 16298944393531504961 12788726 201 17758400674052334466 12925494 130 18120089478069696413 13583140 156 18116440241726022195 13590594 115 18122626046276172570 13878862 14 18263063458515422125 13965767 371 18188477094975909380 14251764 75 18194975260167737937 14848178 96 18342176712815404529 14849402 71 18338246985010764558 15081414 286 18338235960267630726 151778 21 18336266850611488941 15420108 30 18127386034736446450 16988056 13 18337953385816488700 17810953 82 18411138039212667697 17980427 23 17843937356948895114 18335252 114 18195519291105835349 20715895 44 18339913832255153505 21033648 29 17676767562043252975 21133410 127 17968377943760310341 21365058 113 18124333617746185494 21475661 188 18187076239900164517 21860390 5 18200597977663228446 21864079 5 18266741474790841964 22122407 14 18126581020505156097 23559900 14 18338517430928996427 245318 6 18338245967589461885 340366 18 18130222653564544567 376196 1 17700412765709818784 469060 322 17329160572246562186 474 4 18411134749183219091 5048184 11 18195530521754750125 57124632 79 18411136969686313064 6034566 193 18048607211431557645 6371009 1 17835216206341185988 7808743 9 17689441902764544440 9849439 229 18196090177605555041 9981440 41 18051965111400259538 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.97 11.64 5.62 1.37 18.61 1.79 -0.17 7.96 -2.03 -9.36 1.88 0.24 0.46 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.521 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 5 7 13 10 8 4 12 6 2 14 11 15 9 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.18 10 0.28 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.18 18 0.11 19 0.33 2 -0.08 20 0.23 21 0.04 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.49 3 -0.56 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.56 7 0.37 8 0.37 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 2 5 19 20 21 rings 6 11 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings 6 3 4 7 8 9 10 rings 26 0 0 0 1 1 0 0 1 1