3499 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 57 58 59 8 8 8 7 7 7 7 6 6 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 23 24 25 26 27 27 28 28 29 29 29 30 30 30 31 31 32 33 33 33 23 33 20 22 9 11 12 20 22 44 16 29 30 25 26 46 10 12 13 10 19 18 14 34 35 36 15 20 16 37 38 17 22 39 40 21 26 23 41 24 42 25 27 24 43 28 45 31 47 32 48 49 50 51 52 53 54 32 55 56 57 58 59 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 57 58 59 -0.9383 -1.4045 -4.0998 2.1936 -3.0019 6.1008 -1.2435 0.0083 1.5867 0.2089 3.6202 1.2497 -1.23 4.1264 -2.0165 5.6309 -1.8599 -0.6547 2.1463 -1.8562 -2.3465 -3.1782 -0.1092 1.2701 -1.9461 -1.1862 -3.0913 -2.2545 5.4513 7.5558 -3.4072 -2.9943 -2.3301 4.1272 3.8224 1.5373 3.5652 3.8904 5.8674 6.1358 -1.7183 3.2181 1.6786 -3.6427 -0.6696 -0.8299 -3.4218 -1.9333 5.5208 5.9176 4.4014 7.8852 8.048 7.915 -3.9811 -3.2505 -2.6926 -2.8279 -2.615 -3.8326 -2.2187 1.3602 -1.0002 -0.5432 1.7149 3.5439 -0.8351 -1.7692 -1.6828 -0.8089 -0.4321 -0.4458 0.3924 0.6126 0.5785 1.6359 -2.3863 -2.527 -1.2076 1.6435 0.562 -3.1483 -3.2162 2.8514 2.8176 0.7356 3.1984 2.95 1.8431 1.0693 2.2823 -3.7376 -1.7312 -0.6722 0.2114 1.2676 0.2599 0.702 -0.335 -2.3025 -2.5836 -3.8121 -0.8343 3.2103 4.4566 -0.214 4.1425 3.0957 3.8187 2.9927 2.0309 0.9325 2.662 0.3725 2.5209 -2.7117 -4.3459 -4.1533 2.6517 -3.4375 -2.4982 -0.845 -3.2506 0.4025 0.3907 -1.2164 0.1223 -0.0887 -0.9943 -1.6577 -1.8163 -0.1964 -1.5478 -0.3809 -0.5614 0.7742 1.1572 -2.927 0.7759 -2.4719 1.8138 2.0005 1.3509 -0.7684 1.5546 2.671 -0.0401 0.3037 2.8767 3.4243 2.4285 -0.691 -2.0638 -2.4794 -0.5415 0.8674 -1.4461 -0.0418 0.5859 1.3139 2.8133 -3.9801 -1.6337 0.5232 1.1433 3.0982 -1.1243 0.4411 0.2646 -0.7248 0.6631 0.9369 3.482 4.4533 2.5556 3.1909 1.4559 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000DAB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.1635 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 17619118135294363872 12160290 23 17897184600505992070 12403259 327 16675024280259784553 12655364 131 17900510447450001970 12655364 74 17412485880622418320 12788726 201 17631432528318246861 13583140 156 17613166173710048141 14713325 29 17489590099427798518 15021287 119 17908979908088327698 15219462 58 17393062650860149885 15513586 35 17905897225466331908 15968369 153 17700991078619281888 19304152 47 18115033992066118788 20642791 239 18198595861900653245 21756936 100 18267602221108590350 23419403 2 17614562974790398239 35225 105 17749104547360450114 392239 28 18265076758473173323 469060 322 17530970236524111007 563151 74 17896886439390996773 57527306 92 18202283641422330751 57527585 103 18117288162336689180 7288768 16 18340502083776441880 9981440 41 17531793658911269516 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.59 9.82 4.94 3.82 25.06 1.18 0.75 -10.18 -1.12 -1 -4.44 -6.13 1.2 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1426.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 63 52 42 43 51 44 36 38 60 62 48 64 55 35 37 23 49 3 39 9 29 18 17 19 50 26 59 11 31 53 46 8 24 22 40 5 27 28 56 30 33 10 14 4 21 15 12 20 47 32 13 34 61 7 16 54 45 2 58 41 25 6 57 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.36 11 0.26 12 -0.3 13 0.06 15 0.06 16 0.27 17 -0.05 18 -0.15 19 -0.15 2 -0.57 20 0.62 22 0.62 23 0.08 24 -0.15 25 -0.15 26 -0.3 27 -0.15 28 -0.15 29 0.27 3 -0.57 30 0.27 31 -0.15 32 -0.15 33 0.28 36 0.15 4 0.05 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.27 47 0.15 48 0.15 5 -0.49 55 0.15 56 0.15 6 -0.81 7 0.03 8 -0.05 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 cation 1 7 cation 1 7 donor 5 4 8 9 10 12 rings 5 5 13 15 20 22 rings 5 7 17 21 25 26 rings 6 21 25 27 28 31 32 rings 6 9 10 18 19 23 24 rings 33 0 0 0 0 0 0 0 1 8