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-0.232 -4.1304 -2.9497 -2.3979 -4.427 -3.455 -2.7005 1.0149 1.6863 2.6842 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBD4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.5703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.366 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18057869278651997015 10675989 125 18264500490137695408 11062273 29 18047199548483976829 12728209 29 18259702307134970212 14068700 675 17768531582769807418 14415360 78 18334301985289604846 15082195 135 18339349864331244238 15320295 44 18201431420805472847 15351334 14 18042112186520316781 15400415 2 18337969977386455544 15439362 3 18264217923706489624 15705408 1 18193003621423900766 15773879 134 18337118856586270097 16993438 75 17903085761153391970 20511986 3 17916579817667342992 20580484 21 17687478870687860081 21033648 144 18040997388075714165 24771293 8 18124581004364501194 3882209 13 17249467501952063458 550186 72 17402348456117218856 57527295 17 18131915961763735825 6036956 94 17685788212734742014 6058803 2 18201723890882305409 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 894.72 16.87 8.94 2.71 7.29 6.24 -1.27 -13.67 -10.35 -8.55 2.53 6.02 1.36 -7.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1873.288 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 502.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.56 10 0.56 11 0.42 12 0.28 14 0.28 15 0.2 17 0.28 18 0.06 19 0.42 2 -0.56 20 -0.28 21 0.42 22 0.06 23 0.33 24 -0.29 25 -0.28 26 0.42 27 0.66 28 0.14 29 -0.28 3 -0.56 31 -0.15 32 0.14 33 -0.29 34 -0.29 35 0.14 36 -0.15 37 -0.28 38 0.14 39 0.14 4 -0.43 40 0.14 41 -0.29 42 0.14 46 0.28 5 -0.68 6 -0.68 60 0.15 65 0.4 69 0.15 7 -0.57 73 0.4 74 0.15 75 0.15 79 0.15 8 -0.22 84 0.15 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 3 40 44 45 hydrophobe 5 3 11 12 20 26 rings 6 1 10 13 14 16 17 rings 6 11 12 15 19 24 25 rings 6 2 10 18 21 22 23 rings 46 10 10 0 5 5 0 0 1 1