68873365 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 15 8 8 8 8 8 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 2 2 2 2 3 3 4 5 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 18 18 18 19 19 19 20 20 20 13 4 5 6 8 8 14 31 30 15 19 9 10 11 21 22 12 13 23 24 25 15 26 16 18 27 28 17 17 29 32 33 34 35 20 36 37 38 39 40 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 2 3 9 10 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 -1.5265 -1.9733 -2.05 -2.7507 -0.809 -2.8561 3.7824 -1.0891 -0.6353 0.1782 -0.0392 1.4082 0.122 -3.2778 2.582 1.2957 2.5256 -4.1372 3.9046 5.3455 -1.5002 0.0008 0.9089 -0.7355 0.15 1.4894 -3.8483 -3.1262 1.2717 -1.0507 -3.3359 3.4368 -5.0905 -4.3392 -3.621 3.289 3.6088 6.0092 5.6634 5.4782 -2.7728 0.6253 -0.16 2.0361 0.9722 -0.5215 0.0464 0.403 1.7517 -0.467 1.6552 0.1731 -1.8581 0.5363 -0.5777 -2.609 -1.9688 -0.2122 1.357 1.5909 2.4175 2.3435 1.1178 1.176 2.6647 1.2347 0.5813 1.5454 -3.6937 1.0847 2.3356 -2.5588 0.3 -1.2297 -0.3034 1.4818 2.0946 1.4776 0.8532 2.593 -0.2873 1.5167 -0.9795 1.3649 2.5859 1.9176 0.368 -0.06 -0.6936 0.0053 -2.0928 0.1565 -0.0815 -1.1471 0.2207 -0.017 0.1341 -2.1437 -0.1831 -0.584 -0.7874 -0.027 -2.146 -2.7885 -2.475 0.338 -0.2189 -1.5341 -0.0828 3.5298 2.0928 0.1834 -2.3026 -1.7933 -3.1052 -1.0827 0.5711 0.2795 -1.3282 -1.0014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AEC9500000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.7573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18261953054945385796 10906281 52 17603872156676639077 11578080 2 13407648851745494095 11582403 64 16879598584472968999 11725454 13 17024001848747747485 12788726 201 17561079190298997291 13140716 1 17399531502931552354 13214271 11 17385722543045040132 13294875 104 15295453850843912804 13538477 17 17129852816849031091 13544592 271 17749387070135321437 13583140 156 17240478096629966506 14142880 1 18338801225124086960 14617773 55 17702651147702844903 14787075 74 17342061004835725193 15309172 13 18408327696276678912 15342168 16 18339376175063386464 15375358 24 17531239535078523052 15534591 1 17632028476410314536 15852999 172 15575842673317489219 16752209 62 16557601055566168957 16945 1 18342453759490708035 17492 54 18043505374251477431 20510252 161 18054790856457476370 212916 134 14851874816685716277 21524375 3 18411127044571013594 21623110 236 17831586736207881564 21756936 100 17845951683667106848 23419403 2 15288458130644650735 23557571 272 18127979822032632022 23559900 14 18270958064210046916 23566358 27 17772484403573724663 2748010 2 18114758031077751399 6034566 193 18261689162890246885 633830 44 18199202714898380302 81228 2 17977099395056686474 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.04 7.05 2.68 1.84 6.44 1.53 -0.58 -3.09 1.71 0.46 0.38 -2.28 -0.9 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 767.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 29 14 15 17 25 27 22 11 24 26 3 9 6 1 23 21 8 13 18 10 12 19 20 4 7 16 28 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.11 10 -0.14 12 -0.15 13 0.11 14 0.28 15 0.08 16 -0.15 17 -0.15 19 0.28 2 1.24 26 0.15 29 0.15 3 -0.56 30 0.5 31 0.5 32 0.15 4 -0.77 5 -0.77 6 -0.7 7 -0.36 8 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 hydrophobe 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 2 4 5 6 anion 6 10 12 13 15 16 17 rings 20 1 0 1 0 0 0 0 1 1