6303 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 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 9 12 10 27 13 28 9 14 15 15 16 14 18 17 18 17 30 31 10 19 11 20 12 21 22 13 23 24 25 16 26 17 29 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 9 1 4 10 19 1 1 10 2 9 11 20 1 1 12 1 11 13 23 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 2.1965 1.2415 4.1745 -0.0195 -1.3151 -1.7222 -3.9627 -4.3453 1.1958 1.8158 3.2635 3.4797 4.0156 -1.3059 -0.0767 -2.0936 -3.4709 -3.0709 0.9401 1.7243 3.3995 3.9509 4.1511 3.3277 4.9885 0.8075 0.2992 3.3048 -3.4995 -3.9808 -5.3422 0.2856 -2.5534 2.1904 0.1514 1.8574 -1.5132 -0.6256 1.612 -0.6022 -1.2813 -1.3834 -0.0999 1.0378 -0.2973 1.4504 0.7751 0.5788 -1.5827 -1.3222 -0.6772 -2.2542 -1.5115 -0.2646 1.2962 0.7838 2.0506 -2.4191 2.402 -2.534 2.5114 1.4445 0.9718 -0.9939 0.3973 0.1438 -0.4728 0.6236 0.2376 -0.5198 0.4426 -0.7682 -0.3441 0.4426 -0.4148 0.2389 -0.2867 -0.1481 -0.1405 0.5909 1.23 -1.6785 0.31 -1.1859 1.2926 -1.2262 -0.8459 -0.4533 -1.1918 0.7779 0.8876 -0.8033 -0.507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000189F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.6842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410009897216540072 107287 299 18060421309215894678 11132069 177 18334293184268501720 11615757 297 17489873760294955616 13214271 11 18409726296204436439 13296908 3 18409169896055308755 15196674 1 18408604764126352875 15219456 202 18412827971145856986 15309172 13 17346597465194678023 15375358 24 18409727344297853783 15375462 6 18409451380043830286 15536298 74 18409452492192557052 16945 1 18187929405083293713 18175812 5 18410855447522977886 18186145 218 17676204641410914350 200 152 17417521415657853999 20201158 50 18270681956871798487 20279233 1 18412264995644281903 20510252 161 18411139091706404857 20528008 55 18411134710475349933 20645477 56 18188211992567622301 20645477 70 17917146079072185319 21501502 16 18127979598345614018 23227448 37 17838898492895916668 23402539 116 18260821588365483078 23557571 272 18261968417505352502 23559900 14 18338232644611238138 2748010 2 18408327700571802027 296302 2 18411702092882525961 34934 24 18335133185656404491 474 4 16661220281219229676 495365 180 17845351302625294873 5104073 3 18335139778077900377 58051976 378 18343582911098997070 633830 44 18124025737932875045 7364860 26 18193562387636088973 81228 2 18043547022581046393 9709674 26 18340491045409940399 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.92 7.98 2.17 0.83 0.01 0.1 0.02 -2.06 -0.08 0.44 0.33 0.22 0.15 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 713.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 11 12 4 8 9 2 5 10 14 6 3 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 12 0.28 13 0.28 14 0.11 15 0.04 16 0.23 17 0.41 18 0.47 2 -0.68 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.4 4 0.05 5 -0.57 6 -0.57 7 -0.62 8 -0.9 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 8 cation 1 8 donor 3 4 5 15 cation 3 4 6 14 cation 3 6 7 18 cation 5 1 9 10 11 12 rings 5 4 5 14 15 16 rings 6 6 7 14 16 17 18 rings 18 3 3 0 0 0 0 0 1 3