5284595 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 7 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 23 23 8 16 14 40 20 42 7 12 18 6 8 9 10 7 15 24 11 25 14 26 12 27 28 13 16 13 29 30 31 32 19 17 33 17 34 20 35 22 36 37 21 38 21 39 23 41 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 5 6 8 9 10 1 1 6 5 15 7 24 2 1 7 4 6 11 25 1 1 8 1 14 5 26 2 1 14 2 17 8 33 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 41 42 43 44 -2.3508 -3.6349 -3.6928 2.6653 -0.1544 0.5014 1.6446 -1.4992 0.8883 -0.6558 1.1159 2.178 -0.0714 -2.2262 -0.5149 -1.8701 -1.7666 3.9191 -0.7012 -2.506 -1.9006 4.9957 5.6365 0.9555 2.1143 -1.3497 1.1435 0.4786 0.7966 1.907 2.0148 2.9105 -2.0442 -0.2118 -2.4563 3.7912 4.2718 -0.287 -2.3776 -3.889 5.2763 -3.9497 6.4122 5.4007 -0.1248 -2.0958 2.3791 -0.5327 -0.7689 -1.5593 -0.6603 -1.2916 -0.5076 0.5254 0.6995 0.1323 1.2685 -2.3037 -2.0099 0.8562 -2.33 0.0537 2.4615 2.0324 2.8485 -0.06 0.9877 -2.4797 -1.2064 -1.7808 -1.4644 0.1344 0.5136 1.4529 1.2027 0.0644 -3.3141 -2.1161 -2.6945 1.1021 -0.4832 3.0867 3.7791 -2.1105 -1.0588 1.6845 0.8379 2.005 1.4191 0.2851 0.8189 -0.0611 0.5867 -0.5558 -1.1293 1.1437 1.6914 0.0365 -1.7025 1.1515 -0.9733 0.2201 -1.5739 0.5945 -1.2133 -0.5231 -1.3319 0.2631 -0.7011 0.512 1.0428 -0.1582 -1.9592 2.115 2.1671 2.482 -2.7371 -1.7587 0.9735 1.9641 0.6091 -2.6108 -1.9691 -0.8159 -1.4125 -2.1183 -0.9998 1.2237 0.8379 1.45 1.7856 0.7508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A2F300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.8979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.948 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200601276324809344 10369192 42 16627717144626023272 10863032 1 18270966717572200782 10948715 1 18126565617755003517 11578080 2 17987537956323259876 12403814 3 18270963565245553602 12422481 6 18196403414202692419 13004483 165 18196923598692038815 13140716 1 18115043985953440505 13583140 156 17844501419604386074 13681431 1 17545857778551261895 14142880 1 18410284809319731268 14251740 79 10231758903022996492 14817 1 16197931182535990247 16945 1 17970654937734834959 17357779 13 17916000534222268703 17492 54 17899382399795520421 17980427 23 18334020509738076229 18393751 57 17762038241026823184 18981168 100 17487593412276980184 200 152 17168130295936635698 22112679 90 18264223571640938831 22182313 1 18050316716068791655 23227448 37 18410569604812940572 23402539 116 18337103574612420663 23419403 2 16484411144650100883 23557571 272 18341630217055338750 23559900 14 18269289967457639118 238 59 17401187985960108173 2748010 2 17466813488546789197 34934 24 17968095274575987249 3729539 64 17551816728469966030 4340502 62 17916035564223467313 5104073 3 18338217325127064792 5845 1 9788815159020686783 7471813 234 18120371218610835751 81228 2 18337092553921076355 9862522 239 18042962082268553788 9925002 15 17697038402435088406 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 6.77 2.88 1.58 10.63 0.7 -0.13 1.42 2.51 -3.66 -0.78 0.07 -0.11 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1011.836 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.42 15 -0.29 16 0.08 17 -0.29 18 0.41 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 -0.29 23 -0.3 3 -0.53 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.81 40 0.4 41 0.15 42 0.45 43 0.15 44 0.15 5 0.14 6 0.14 7 0.27 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 donor 1 4 cation 5 1 5 8 10 16 rings 6 10 13 16 19 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 14 15 17 rings 23 5 5 0 0 0 0 0 1 3