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-0.0239 -0.1922 0.5213 -0.4735 -2.4444 -1.4704 1.3687 0.9328 1.4158 -0.2852 -1.437 1.6747 0.4164 2.2759 1.017 -0.6937 -0.999 0.6537 0.1859 -1.2628 0.4094 1.5959 3.0001 2.6952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B673A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.2352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18262523718449522492 10675989 125 18129666420961255273 11456790 92 18124880054700399233 12107183 9 17832146018269222969 12788726 201 17845665737529487137 13009979 54 17981886337612916602 131258 43 17913780414504804982 13140716 1 18267294524718084406 13533116 47 18334858299560933263 13878862 14 18265310877715757565 14028597 1 18270967852123776432 140371 6 17333370099878701991 14068700 675 18120654635314080498 14114211 68 18117303469294320078 14790565 3 17974579292567179301 14955137 171 18270114600683202614 15475509 84 18123468280936669873 17868525 174 18266730295254954953 17980427 26 18126827494943610214 18681886 176 17203328948205924527 19319366 153 18410294743948306870 20600515 1 17617367386496941838 20691752 17 18194102234939138141 20775530 9 18120924015034968994 21033648 29 18122909999422847417 21344244 78 18126267663068283283 21792965 20 17396094039220752459 23559900 14 18263915549925415855 24893989 43 15249427409400184866 3380486 77 17256529617401576156 345986 75 17903624194827112234 350125 39 18334857195115515550 3680242 22 18198066876737999353 376196 1 16984044694621111384 404807 78 17608105465860084843 4058900 60 18266186212829543296 484985 159 16458534812800901498 5104073 3 18335992987181496819 57527306 92 17561366214526968008 57527573 199 17557966614683952136 5776283 40 17978243973618947044 6086070 43 18058995213034219669 6442390 28 18120933073152196572 9777508 108 17833833050757265178 9896288 288 17042869761130106952 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 677.62 10.26 5.43 1.95 20.29 3.22 0.99 -0.16 -1.33 -6.28 3.66 -1.83 -0.96 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1501.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 52 54 14 16 43 2 41 50 53 21 34 36 31 42 23 17 32 12 40 29 48 25 22 49 6 27 37 4 51 47 33 18 24 35 44 11 9 39 30 3 19 10 46 38 26 7 20 8 13 28 5 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.8 11 -0.56 12 0.06 13 0.47 14 0.06 15 0.27 16 0.57 17 -0.14 18 0.57 19 0.57 2 -0.08 20 0.06 21 0.12 22 -0.15 23 0.1 24 0.57 25 -0.15 26 0.02 27 0.18 28 -0.18 29 -0.14 3 -0.57 30 -0.15 31 0.18 32 0.18 35 0.54 39 0.36 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 54 0.37 55 0.37 6 -0.57 7 -0.9 8 -0.18 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 5 2 23 26 28 29 rings 5 7 12 13 14 15 rings 5 8 12 14 16 18 rings 5 9 13 17 19 21 rings 6 17 21 22 25 27 30 rings 6 28 29 31 32 33 34 rings 35 4 2 2 0 0 0 0 1 16