54021785 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 43 44 8 8 8 8 7 7 6 6 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 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 26 27 27 14 23 15 24 28 44 28 7 9 8 10 8 11 13 10 14 15 12 29 16 17 16 30 18 19 31 22 32 20 33 21 34 23 35 24 36 25 37 38 39 26 27 40 41 42 28 43 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 17 12 32 22 25 37 3 1 25 22 26 27 28 43 3 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 43 44 4.6175 4.242 -9.0171 -8.8357 1.4125 1.8149 0.3697 0.5735 2.6462 2.8445 -0.9303 -2.028 -0.5304 3.7082 4.1395 -1.8272 -3.3745 4.0277 5.3389 5.2092 6.236 -4.5089 5.5274 5.521 -5.8865 -6.084 -6.8808 -8.3254 -1.0822 -0.386 -2.6378 -3.4349 3.4811 5.5603 5.7602 7.2722 -4.4308 6.3259 5.7635 -5.6617 -7.1305 -5.5967 -6.649 -9.9864 1.5627 -2.5272 -1.2962 0.941 1.1998 -1.5484 0.3525 -1.0391 0.6704 -0.6842 0.8448 -0.0123 -1.887 1.6408 -1.3068 -1.3841 0.5284 2.6647 -0.9403 3.2535 -2.0041 -0.1413 2.5474 -2.9446 0.362 1.7703 -0.472 -0.1506 1.9235 -2.9655 -2.1033 1.5577 2.9539 -0.0422 4.0876 -2.0792 -1.16 2.6165 -3.9124 2.4906 2.0384 1.9069 -1.4894 -1.145 0.9136 0.4195 -0.0849 -0.4733 0.0429 -0.0278 0.0934 0.0576 -0.0424 -0.0773 0.1822 0.2359 0.112 -0.0934 -0.1693 0.2008 0.3289 -0.9546 -0.7342 -0.4441 -0.4762 0.0086 0.6929 0.2283 0.0739 0.5736 -0.2919 -0.2946 0.2082 0.0904 0.2633 0.6731 -1.8411 -1.2915 -0.8536 -0.7728 -0.366 1.4169 0.6421 -0.1354 0.7287 1.5458 -0.6037 -0.0853 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03384E9900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.1675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749388221719553337 10050765 1 18338236092963892995 10299344 5 18130788963162799527 10411042 1 18121780527021391386 10595046 47 18342176657750703105 10816530 90 17023476347274011940 11719270 70 17846778481951775055 12166972 35 18413109433227493377 12236239 1 18131070429243581481 12403259 415 18040991808923499733 12616971 3 17917419913249049525 13533116 47 18343582945469577328 15183329 4 18059863857005059685 15510794 2 18187649124899055331 1577012 14 18059850710442554471 15840311 113 18334859420494273853 20028762 73 18202000975928147198 20157964 124 18410293626871518696 20554085 129 17845363527263347376 20612939 158 18411704283168225448 20771845 65 17775002329326969130 21033648 29 17240756268423418399 21267235 1 18341898446036780575 21315763 28 18412545375831366131 21344244 78 18130494246649149816 21792934 111 18340195319631307161 22149856 69 18271534130809111049 22311459 1 18337392617590909074 23081809 10 17989211439017502713 23559900 14 18411136948944803490 249057 25 17846507980510400185 255183 451 18270408170783022318 3004659 81 18341614793859511770 335352 9 18410299090877430878 3411729 13 18337106874180895784 34797466 226 14764346071695278664 350125 39 18337958874779463284 3633792 109 18411420592009606241 397830 11 17677627517401034769 4073 2 18187649171289283307 4093350 32 17561084701037359548 4340502 62 16588297311110393769 5104073 3 18336554883886879091 9831232 110 17987526905024768263 9962374 69 18412819171201615798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 23.07 3.07 0.75 52.26 0.72 0.01 0.57 2.38 -7.61 0.03 -0.37 0.17 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.913 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 8 6 4 11 14 21 19 2 20 16 9 5 3 12 7 23 15 13 18 22 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.28 10 0.36 11 -0.15 12 0.03 13 -0.15 14 0.09 15 0.09 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.01 25 -0.14 26 0.14 27 -0.14 28 0.71 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.5 5 -0.62 6 -0.62 7 0.31 8 0.31 9 0.36 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 12 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 28 anion 5 1 14 18 20 23 rings 5 2 15 19 21 24 rings 6 5 6 7 8 9 10 rings 6 7 8 11 12 13 16 rings 28 0 0 0 2 0 2 0 1 1