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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097525500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.3157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 93.173 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18119518852054012735 10050765 1 17975696409624779332 10190108 129 17975991868529176317 10258939 38 17314798395256792853 10290309 65 18189887626781608358 10675989 125 17322377208853281637 10906281 52 18337967726284775348 1100329 8 18335983176563660452 11135926 11 18191581957178423621 11534866 41 17460621155740697481 11578080 2 17272280520880320618 12677640 9 18266743665851956005 12838862 33 18335965524253797020 13140716 1 18119814856899583740 14020679 6 17894634793852840730 14394314 77 18409444782784737672 14415360 78 18261655048471307021 14725015 67 18050286969136336598 14790565 3 18408608028444410277 15320467 1 18336265725187087134 15324884 4 17843712017315881726 15444296 121 18262798596334996588 15968369 153 17839460338847343343 16067689 134 18336561502991612724 16112460 7 18269846327982324953 20505436 4 17988076678782766509 20642791 178 18261407671234722973 21033648 29 18272922834562363401 21133410 171 17114043244761939794 22311459 1 18264770050295579535 23522609 53 17605286279908330132 23559900 14 17832129903272269070 24771293 8 18342731927664977860 3178227 256 18261686861399724937 3383291 50 18337107981391447219 394071 54 18053674577731200129 4516262 110 18266735789172702661 4616759 239 18129933585992379688 6698420 124 18342179929914292218 70251023 43 17471867900835079467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 848.33 18.3 8.23 1.38 13.71 9.78 -0.67 -31.43 -13.25 -6.82 -1.46 -0.15 -0.65 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1885.55 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2010.05.05 1 2 6 4 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.46 10 -0.73 11 0.54 12 0.34 13 0.54 15 -0.05 16 -0.05 17 -0.01 18 -0.01 2 -0.46 20 -0.15 21 -0.15 23 -0.14 25 0.09 26 0.66 27 0.44 28 -0.15 29 -0.15 3 -0.56 30 0.54 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.14 36 -0.15 37 0.37 38 0.37 39 0.28 4 -0.68 40 0.23 41 0.23 5 -0.43 50 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.04 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 42 hydrophobe 1 43 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 5 10 23 25 27 30 rings 5 3 11 12 13 14 rings 5 8 15 17 20 22 rings 5 9 16 18 21 24 rings 6 15 16 17 18 23 25 rings 6 20 22 28 29 33 34 rings 6 21 24 31 32 35 36 rings 7 3 8 9 11 13 15 16 rings 43 3 3 0 0 0 0 0 1 2