1184632 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 35 8 7 7 7 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 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 21 22 21 17 9 10 11 16 17 37 20 22 7 8 23 24 9 25 26 10 27 28 29 30 31 32 12 13 14 33 15 34 16 35 16 36 18 19 20 21 38 39 22 40 1 2 1 1 1 1 1 1 2 1 1 1 1 1 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 1 2 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 7.3462 2.0295 -4.2564 1.3252 5.2723 -7.1254 -6.47 -6.1981 -5.1019 -4.8344 -2.8636 -2.265 -2.0221 -0.8777 -0.6347 -0.0624 2.2488 3.6696 4.6394 4.0017 5.9586 6.2202 -8.0739 -7.3558 -7.1199 -6.3538 -6.0672 -6.6546 -5.2274 -4.6428 -4.1914 -4.9348 -2.8674 -2.4478 -0.4451 -0.0866 1.6508 4.393 3.2951 7.2284 1.7711 1.5258 0.0161 -0.5613 -1.7804 0.31 -0.7595 1.5108 -1.1654 1.0999 -0.1286 -1.3233 0.9175 -1.4666 0.7742 -0.418 0.3984 -0.0124 0.9404 -1.3386 0.5246 -0.8348 0.6233 -0.1022 -1.6395 -0.3749 1.9861 2.2561 -1.7031 -1.8532 1.9873 0.7608 -2.1567 1.8507 -2.4001 1.6358 -1.443 1.9975 -2.138 -1.2246 0.4414 -0.7381 0.0143 0.0857 -0.0666 0.1276 -0.7375 0.271 -0.1913 0.8218 0.0313 0.4756 -0.3945 0.4936 -0.3766 0.0674 -0.3091 -0.1533 0.0375 -0.2011 0.18 0.1208 -0.3221 1.1174 -0.7981 -1.7588 -0.7094 0.9317 0.7568 -0.9122 0.8347 1.8606 0.8284 -0.7571 0.8449 -0.7268 0.4701 0.0832 -0.3901 0.2242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012137800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821727265280938184 10595046 47 18273496749593567075 10835480 77 18336826506709849776 11315181 36 18131351921737797617 11524674 6 16271923827103103847 11719270 70 17418093183227088326 12091667 2 18272652359835524107 12166972 35 18342177782062093721 12236239 1 18343582932220561407 12516196 113 18413670218897036360 12616971 3 15792017821921433550 13167372 99 18342178821401682336 13533116 47 18201438039444741706 14170010 4 18334013908816245676 14251732 16 18343581871516496690 14251764 18 18410011052741986868 14849402 71 18271810180377677985 14933364 13 18343021090310771233 15183329 4 18408605837900000930 15461852 350 17846499283085548479 15716309 27 18201998824428378983 16120349 18 18338230565841987148 17093844 174 18040151830102046921 19141452 34 18335140920718827718 19489759 90 17775287149639812051 20157964 124 18343866611122201878 20281389 69 18334012778633328088 21130935 74 18412263921976792002 21150785 3 16630526258277114361 21236236 1 18337108969719111493 21267235 1 18334581201034285670 220451 1 15195566796994011189 22224240 67 18409162247404025554 23402539 116 18342454838039007493 23536379 177 18273496754120681899 23559900 14 18339356482648806017 300161 21 18272932743600475690 3004659 81 18260551108947940966 335352 9 18261114083948616343 34797466 226 17560807658556926300 3545911 37 18408604773423149772 397830 11 15503522497795640861 4073 2 18187650258079688930 4340502 62 15285357314970866514 4463277 17 18410573976651323761 5104073 3 18334016120565979330 59755656 215 17822572720190915915 59755656 520 17821727248074877515 9996256 80 18412261714326002685 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 437.88 21.19 1.7 0.75 1.57 0 -0.01 -4.54 -1.16 0.99 -0.11 -0.22 -0.06 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 923.113 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 10 4 9 7 12 6 2 11 8 3 5 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.11 10 0.37 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 0.54 18 0.09 19 -0.15 2 -0.57 20 0.16 21 0.11 22 0.16 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.62 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 6 11 12 13 14 15 16 rings 6 3 6 7 8 9 10 rings 6 5 18 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 2