32619828 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 18 19 20 20 20 9 10 13 19 15 20 14 15 9 14 24 8 10 11 9 15 12 21 22 23 25 26 27 14 16 17 18 19 28 29 30 31 32 33 34 35 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 1.3083 -2.7735 1.0397 -1.4999 3.0146 -0.3279 3.3116 2.1467 0.9888 2.9998 4.6994 3.9112 -2.7915 -1.4849 2.1387 -4.0856 -4.9161 -4.5277 -4.0701 0.9183 4.9348 5.4418 4.8283 -0.4883 4.6158 3.381 4.4877 -5.9961 -4.1644 -4.1548 -5.6203 -4.2251 -0.004 1.7652 0.8592 -2.1138 1.1861 2.2931 -2.1049 2.4407 -0.0599 -0.5087 0.3109 -0.4337 -1.8485 0.0165 -3.0137 -0.1717 -0.8791 1.7508 -0.6379 0.5068 -2.0438 1.5911 3.7196 0.3954 -0.7481 0.8316 0.9439 -2.9871 -3.9706 -3.004 0.5425 -2.5311 -2.6011 -2.1173 2.6591 3.985 4.1716 4.0873 -0.0816 0.0877 -0.4926 -0.0417 0.6809 0.0104 0.0192 0.0515 0.0027 -0.053 0.0586 -0.1054 0.0327 -0.0113 0.1262 0.0274 0.0824 -0.0257 0.1177 -0.4859 1.0586 -0.1902 -0.6614 0.052 0.7328 -0.0546 -1.0365 0.095 -0.9363 0.8397 -0.0229 0.1626 -1.009 -1.0103 0.5426 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01F1BD3400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.2488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17603585253055963811 10608611 8 18410291436833895139 10616163 171 18269837665450007087 10688039 33 17969508108431799284 10967382 1 18410573989826233070 11405975 8 18413393112133986395 116883 192 18124037819501525870 12107183 9 17908990902787244619 12403259 226 18335417959226105429 12507557 5 18410855464903274609 12788726 201 17829334579800972426 12916754 54 18412546518356327819 13140716 1 18266729363653051968 13167823 11 18413668011347422679 138480 1 18410013255723281732 14178342 30 18052520351871306426 14341114 176 18340494382963142883 14790565 3 18265057027979802292 14866123 147 17331120494666749683 15042514 8 17472977303703953226 15196674 1 18411137996067685859 15420108 30 17985243391915990250 15442244 35 18411983520545979179 15536298 74 18341331175451585585 15885798 251 18264205808004550434 1601671 61 18411420605463999148 17492 89 18411418457849339775 18186145 218 18040710355817244483 19930381 70 18121778602448515065 20645477 70 18270401581723610246 20671657 1 18337678636394651005 21065198 57 18411138026538541451 21267235 1 18411990169097753303 21421861 104 17897437290769627706 21478907 32 17762339107142999714 21709351 56 18411694417865736783 221490 88 18336836371928040363 22289505 5 18335978679764595628 23402539 116 18341605975906758615 23558518 356 17973440198394306378 23559900 14 18411131463870412475 3004659 81 18115595821122557894 3060560 45 17988649579869970750 335352 9 18267022752589421453 34934 24 18411415112217022030 350125 39 18411141372386454891 3545911 37 18411419505836268339 4214541 1 18411700959338408851 4409770 3 17540245454543883748 474 4 18190738833006346257 5104073 3 18411700963390933339 7364860 26 18340769329330944744 77779 3 18411700976375950675 7832392 63 18339920514954792342 9709674 26 18336831991288433595 9971528 1 18340764854112276306 9981440 41 17688867957325548456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.98 9.79 3.54 0.64 6.64 1.87 0 -2.63 -0.45 -2.35 0.33 -0.08 0.09 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 811.614 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 30 29 22 4 18 32 21 12 6 8 34 16 20 10 25 26 14 27 31 13 5 19 2 24 15 9 7 28 33 17 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.14 11 0.18 12 0.18 13 0.05 14 0.71 15 0.81 16 -0.18 17 -0.15 18 0.18 19 -0.01 2 -0.28 20 0.28 24 0.37 28 0.15 3 -0.43 32 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 2 13 16 17 19 rings 20 0 0 0 0 0 0 0 1 4