46916263 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 16 16 8 8 8 8 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 19 20 20 21 21 22 22 23 23 24 24 25 12 16 18 10 13 17 35 17 19 16 18 34 18 19 36 10 11 26 27 15 28 12 14 13 29 30 16 17 31 32 33 20 21 22 23 37 24 38 25 39 25 40 41 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 3 9 15 28 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 1.9939 -0.7834 5.8919 2.5814 0.5979 -2.4338 -0.1659 -2.4623 4.6841 5.8721 3.4415 3.5201 4.7951 2.0919 7.1948 1.2011 1.6683 -1.1061 -3.0438 -4.5284 -5.2092 -5.2424 -6.604 -6.637 -7.3178 4.8752 4.5719 5.783 4.9477 4.8145 7.3498 8.0302 7.2378 -0.5771 2.2754 -3.0867 -4.6716 -4.7584 -7.1343 -7.1935 -8.4038 1.8792 2.9893 1.0942 -2.603 -2.4838 -1.1283 0.4553 1.0763 -1.0076 -0.2834 -0.1949 1.1406 1.8637 -0.6153 -0.9175 0.415 -1.9444 1.4499 -0.1324 -0.1542 -1.0044 0.6747 -1.0257 0.6535 -0.1967 -1.1249 -2.0033 -0.3149 2.0029 2.8429 -0.8479 -0.3878 -1.9701 -0.4736 -3.505 1.8374 -1.6549 1.323 -1.6873 1.2918 -0.2146 -0.4807 0.9618 -0.1079 1.2828 0.1789 -0.5096 -0.0121 0.2848 0.1346 -0.53 -0.0277 -0.3642 -0.6387 0.1461 -0.1247 -0.0703 0.5083 0.3759 -0.1317 -0.1397 -1.0112 0.7255 -1.0174 0.7194 -0.152 1.2088 -0.308 -1.6241 -1.7145 -0.1508 0.9577 -0.5951 -0.42 -0.0629 1.5175 0.5326 -1.6961 1.4495 -1.6961 1.3994 -0.1554 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 02CBE2A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.0694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10299344 5 18333729113813653021 10411042 1 17983019148824213418 11315181 36 17676203555744271513 11524674 6 15429756168594060357 11578080 2 12678308532914809214 11719270 70 18342745126146646034 12166972 35 18273493468529379244 12236239 1 18259983764620665637 12516196 113 18187085040283074313 12596602 18 17386008334748681337 12788726 201 18041838532162373217 12838862 33 18339379499193837656 13533116 47 17988367065468878938 13836976 161 18201715137659484110 14394314 77 18335134332708916777 14464042 87 18261107486926543217 15131766 46 15552171275568402436 15183329 4 18341619222324241317 15439362 3 18049444738534144233 15537594 2 18334861615059161367 15927050 60 17466231829410338824 16993438 75 17915170218450492011 17492 89 18121218946175912058 18608769 82 18128811959689201107 18681886 176 18187372008169314426 19319366 153 18271814513952076530 20028762 73 18260829315323203678 20511986 3 18260840289032923981 21033648 29 12391217255078469628 21267235 1 18409161130000592924 21315763 178 18408604769101886693 21521721 280 18341327795565726344 21623969 137 18201707445673951971 22224240 67 18342179934383436584 23035841 295 18187364333215542205 23522609 53 18117247351505870817 23559900 14 18270122288880143905 255183 451 18119807173916345694 29717793 49 18259979371222498044 3004659 81 18342178864351153712 335352 9 18342733019477565134 34797466 226 16950277383015392908 350125 39 18411136969971441744 351380 3 18114185224806888431 4073 2 17988074496517802547 4098825 35 17845942947767235501 4325135 7 18410012147689531287 4340502 62 16845856788735415010 5486654 2 18409725132458326620 999808 66 18200584801753454187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.75 18.92 2.41 0.91 12.23 0.42 -0.03 -3.45 2.72 -1.45 -0.57 0.4 -0.06 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 11 19 8 16 23 5 13 18 21 17 12 2 20 6 22 3 4 14 15 10 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.08 10 0.28 11 -0.18 12 -0.14 13 0.46 14 -0.09 16 0.1 17 0.81 18 0.5 19 0.54 2 -0.38 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.56 34 0.37 35 0.5 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 17 anion 5 1 11 12 14 16 rings 6 20 21 22 23 24 25 rings 6 3 9 10 11 12 13 rings 25 1 0 1 0 0 0 0 1 11