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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011FF36200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.2168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050568435960767302 10411042 1 18338800018465175466 10673678 19 17461459180600053868 10688039 33 18334575707359813620 10930396 42 18191841562556268610 11456790 92 18341906182412026769 11578080 2 12975330711527332532 11720765 8 18341610464549230977 12166972 35 18113623386754358693 12236239 1 17632295674552275246 12342043 65 17533804825367982299 12516196 113 18411136922246864059 12741549 16 17894900837418894972 12788726 201 18191579749032529066 13004483 165 18341323406050854562 13402501 40 18259983786412136583 13540713 4 17912918389167367078 13617811 41 18335146440717459908 13631057 29 18337675192637643626 13782708 43 17967812777993536339 13911987 19 18189076299012312974 14068700 675 18261676970120943918 14170010 4 18411698833186951825 14341114 176 18410014368820651775 14681490 219 18335700486179802651 14725015 67 18335410220006690570 14790565 3 17471018446450985556 14866123 147 17905891370575581395 14955137 171 18412545435433550247 15021287 119 18272928341533473303 15419008 47 17967808341502874877 15439362 3 18194960979211542201 15629462 23 18263652758019201979 15849732 13 17989205953611166215 15927050 60 17765434631769575196 17492 89 18050847715856229630 17980427 23 17703523116505913137 18335252 114 18411125936806762997 18681886 176 18341606045017145395 21049683 271 18334864956169262428 21133410 127 17608358371205525213 21133410 38 16835731125287029689 21267235 1 18413111632709600214 21279426 13 18261665987831779757 2132832 1 17917721197111009769 21478907 32 18338798892978067664 21641784 216 18189916240022955620 221357 26 18334290959770614263 23559900 14 18336824299418198795 24771293 8 17985809648930848232 249057 3 18412542116273344871 283562 15 18263928726911408570 3004659 81 18113337501168182866 3103668 31 17970625191325093909 3178227 256 18337121133087736043 4015057 19 18338229496774795611 4073 2 17968382359265770939 4144715 1 18261116331149967865 437815 12 18407761426165870759 46194498 28 17749387130449785629 5265222 85 17251758244097403068 6004065 56 18411416254092890554 6443956 14 18409731793688988548 70251023 43 18339081476315005258 9962374 69 18268422607476713519 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.69 14.67 4.65 1.03 17.06 5.78 -0.06 -14.3 0.55 -3.17 -0.39 0.39 0.54 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1327.344 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 -0.01 11 0.1 12 0.47 13 0.09 14 0.47 15 0.09 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.37 50 0.15 51 0.15 52 0.15 6 0.37 7 0.37 8 0.37 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 6 11 17 18 23 24 27 rings 6 13 15 19 20 25 26 rings 6 16 21 22 28 29 30 rings 6 3 4 5 6 7 8 rings 6 9 10 12 13 14 15 rings 30 0 0 0 0 0 0 0 1 1