44263578 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 45 46 47 48 49 50 51 52 53 54 55 56 16 8 8 8 8 8 8 7 6 6 6 6 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 1 1 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 17 19 19 20 20 21 22 22 23 23 24 24 26 26 26 27 27 28 28 29 30 30 31 31 31 2 3 8 16 18 51 21 30 25 30 18 9 10 11 13 32 12 14 33 15 34 35 13 18 36 19 20 17 37 38 23 24 26 39 40 21 41 22 42 25 25 43 27 44 28 45 46 47 48 29 49 29 50 31 52 53 54 55 56 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 9 8 13 11 32 2 1 10 8 14 12 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 45 46 47 48 49 50 51 52 53 54 55 56 -1.1984 -0.3061 -1.8721 0.6372 4.9453 5.5918 0.8653 -0.4003 -1.0811 0.2325 -0.6232 0.061 -0.649 1.6668 -1.5546 -2.4364 -1.1098 0.5599 2.6053 2.0441 3.9019 3.364 -3.6769 -2.1724 4.2712 -2.053 -4.6534 -3.1489 -4.3895 6.0128 -5.4337 -2.1677 -0.3365 0.4052 -0.6024 -0.9152 -1.5777 -2.5773 -0.0972 -1.0737 2.3387 1.3125 3.6588 -3.909 -1.2195 -3.0686 -1.7156 -2.0896 -5.617 -2.9329 0.9731 6.804 6.4208 -6.0567 -4.9811 -6.0767 0.1136 1.0272 -0.9458 1.5104 -0.8286 1.4585 -0.5598 -0.5485 -1.656 0.4025 -2.9978 -0.3134 -1.4369 0.7233 -4.1286 1.0824 -5.4707 0.1596 -0.3074 2.0576 0.0345 2.3768 0.5191 2.4091 1.3406 -6.5925 1.2826 3.1726 2.6094 0.0806 3.4257 -1.5583 1.3269 -3.2182 -2.971 -2.093 -4.1967 -3.9103 -5.7085 -5.4105 -1.3444 2.8583 3.4043 -0.5095 2.8751 -6.4007 -7.543 -6.7009 0.8336 4.2064 1.8613 -0.0122 -0.2047 3.936 4.1775 2.7992 1.8994 2.5867 2.6255 -3.0138 0.4751 0.873 -3.9584 0.5506 -0.2019 -0.4343 0.3457 -1.7353 -1.617 -0.0783 -0.0908 1.0924 0.4898 -3.0165 0.0142 0.154 0.3393 0.4814 0.793 0.7522 0.5666 0.0855 0.1535 0.1126 -0.1866 0.8128 -0.8704 -0.1468 -0.5178 0.0301 1.442 -2.434 -1.1847 0.2411 0.1441 1.5838 -0.1584 0.0806 0.6613 1.0534 0.9863 0.4463 0.5104 -1.0032 -0.0718 -0.1435 -3.866 0.06 1.7893 -0.1291 -1.5259 -1.498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3689A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.2731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17028235887674758696 11115154 58 17613704239362292119 11370993 70 18411418367311498937 11763715 3 17613173170322250910 12160290 23 17912676715051370847 12788726 201 18198038460812934039 13004483 165 17908418409211289122 13134695 92 17329719717422454215 133893 2 16054940618793144164 13583140 156 18270122443340679064 14955137 171 14419001469607958329 17349148 13 16916795028771315744 17492 54 16916771951833140257 17980427 23 17531257140629900757 20197701 30 18271238322724419769 20600515 1 17840049647120776019 20721686 124 18191860120703829915 21033648 29 18339094695833964796 21304303 282 18340192069042814239 23419403 2 17103679938866360663 3380486 145 16700067164957700559 3493558 16 17684067459926385461 376196 1 17560516188400215704 469060 322 16127538249102625503 484985 159 18263064635431737322 513532 50 17317886846589189829 5171179 24 17181927749230208533 6669772 16 18201159832320913086 9981440 41 16773806874383854874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.62 9.3 6.06 2.4 7.55 14.61 2.25 -9.68 -2.56 -7.77 -0.6 0.13 -0.22 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1286.978 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 19 25 12 2 20 9 29 26 14 22 7 23 27 5 18 11 8 17 30 10 3 16 24 13 21 6 28 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 0.64 12 -0.12 13 -0.29 14 -0.14 16 -0.01 18 0.71 19 -0.15 2 -0.65 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.08 27 -0.15 28 -0.15 29 -0.14 3 -0.65 30 0.56 31 0.14 36 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.36 50 0.15 51 0.5 6 -0.36 7 -0.57 8 -0.85 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 7 18 anion 5 5 6 21 25 30 rings 5 8 9 10 12 13 rings 6 14 19 20 21 22 25 rings 6 16 23 24 27 28 29 rings 31 2 2 0 0 0 0 0 1 1