94174 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 8 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 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 9 42 3 4 5 17 4 12 13 7 18 6 8 19 9 10 20 11 21 22 14 15 23 11 16 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 17 3 1 4 2 7 3 18 2 1 5 2 6 8 19 1 1 6 5 9 10 20 1 1 8 5 14 15 23 1 1 9 1 11 6 16 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 3.2967 -0.9519 -2.2435 -1.0135 -0.1866 1.3428 -0.2604 -0.2736 1.8942 2.0214 1.2561 -3.3176 -2.7842 0.9024 -1.5984 1.9163 -0.8555 -0.9751 -0.5598 1.6254 -0.5833 -0.4607 -0.0749 2.8183 2.4814 1.7215 1.5416 -2.9149 -3.9252 -3.9783 -2.0662 -3.4714 -3.3631 1.1597 0.6941 -2.4198 -1.5698 -1.8285 2.5281 2.392 0.9341 3.3654 0.9377 0.0109 0.706 1.5173 -0.7345 -0.4383 2.2192 -2.2689 0.8586 -1.7408 2.1724 0.6928 0.6737 -2.6123 -2.8353 0.8416 -0.4314 2.0605 -0.4918 -0.3645 3.267 1.8266 -2.7019 -1.5951 -2.2482 2.4441 2.9924 0.7215 -0.2145 1.5587 0.7244 1.5155 -0.2448 -3.6754 -2.3485 -2.514 -3.9303 -2.5309 0.0224 1.754 0.7721 0.95 -0.2771 0.4806 0.1254 0.4256 -0.5795 -0.5914 -0.6541 -0.4508 0.0732 -0.098 -0.4557 1.1622 -1.2645 0.4541 0.0366 1.6132 1.4651 1.363 -1.5768 -1.6541 -0.6868 -1.6529 -1.4422 0.6345 -0.9564 -1.4135 0.2181 2.181 1.0751 1.0462 -2.0822 -1.4124 -1.4156 0.4166 1.4975 -0.6111 0.022 1.0622 2.0034 1.9948 2.077 -1.247 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016FDE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.4558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.402 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17546747296411495575 10967382 1 18410296869577290391 11067466 332 17973475159358854791 11578080 2 17125030367793650393 11680611 10 17899395752447689064 11680986 33 18412263938919082634 12423570 1 10721694588373663565 12491281 212 17060628797514813425 13027679 85 17043730119818544438 13132413 78 16320070676520493159 13140716 1 18267303316827687760 13172582 1 18408881866905789433 14817 1 8428388356584280370 15001771 113 17256817118006204693 15309172 13 18410017645332462265 15775835 57 18060140907643469377 15852999 172 18053347094172952793 15881359 60 18045749417169531229 16945 1 18410571790513203956 193761 8 18267028443078450358 20388701 513 17478028914923798440 20510252 161 17838334442829032760 20511035 2 18202003260908147054 20645477 70 18267583499462074589 21061003 4 17836374748226091131 22802520 49 18129682905498358710 2334 1 18122625217357826166 23388829 49 17981027631536392471 23419403 2 15513855390071683591 23559900 14 16393797741738443494 257057 1 17183607807303304631 2748010 2 18411423942084298310 353137 74 17253986966497041189 5084963 1 17986097522580543990 5255222 1 18412822469524794440 528886 8 18411142445616809880 589210 1 17762619894523743580 81228 2 17834671978055048106 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.4 3.91 3.1 1.11 1.13 1.76 0.2 -1.04 0.42 -0.5 -0.2 0.24 -0.28 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 674.861 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 12 0.09 13 0.09 17 0.1 18 0.1 2 -0.19 3 -0.19 4 -0.19 42 0.4 5 0.09 7 0.09 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 3 3 12 13 hydrophobe 5 5 6 8 10 14 rings 7 2 4 5 6 7 9 11 rings 16 6 5 1 0 0 0 0 1 1