54737199 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 36 16 16 8 8 8 7 7 6 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 13 13 14 14 16 17 17 18 18 20 20 22 22 22 10 15 11 15 19 22 16 33 21 12 21 29 12 15 9 10 23 24 13 14 25 26 12 16 17 27 18 28 20 19 30 19 31 21 32 34 35 36 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 36 0.4246 3.438 -6.6826 6.3636 4.8196 3.2453 1.729 -2.3187 -3.4827 -0.944 4.0469 2.994 -4.0447 -3.9963 1.8397 5.4015 -5.1202 -5.0718 -5.6337 5.6558 4.5455 -7.2087 -2.4286 -2.3922 -0.8711 -0.8241 -3.6509 -3.5654 2.4522 -5.508 -5.4672 6.6702 7.2331 -8.0366 -7.6253 -6.4674 2.5303 2.1341 -1.5885 1.1116 -3.3895 -1.703 0.1908 2.0061 1.0479 1.3335 0.5433 -0.3438 0.545 0.6648 1.4998 0.1373 -0.3406 -0.2209 -0.7235 -1.1786 -2.1926 -2.0636 2.6206 2.7093 0.638 0.7495 0.835 1.048 -2.3328 -0.693 -0.5162 -1.5632 0.6751 -2.7394 -1.2473 -2.6495 0.0966 0.1535 -0.2785 0.1687 -0.1644 -0.0989 -0.0185 -0.0119 -0.0833 -0.0177 0.0679 -0.0182 1.0901 -1.3224 0.0689 0.0792 1.0247 -1.388 -0.2144 0.0015 -0.0949 0.9599 0.8921 -0.8527 0.8263 -0.9374 2.0608 -2.2435 -0.1615 1.9744 -2.356 0.0048 0.1646 0.7213 1.5598 1.5138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343392F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.9854 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 13118004409504323444 11578080 2 16771806996288458274 12596602 18 17275105033155375304 12623949 98 18201447917958973126 12633257 1 15984816073650513293 13073987 5 18272089374652270993 13103583 49 17418098698065153857 13402501 40 18334860541243698667 13533116 47 18271245022931859313 13551218 46 18342458149553861647 13668630 136 18333450963015126411 13685833 64 18409731781178529145 13955234 65 18129091402476682200 14123256 34 18342743996242848750 15348495 7 12031494514984354652 15483637 11 18049721016383960334 15510800 12 17895485842414249851 15519825 34 14763765556348665869 15537594 2 18130783486045464405 17134984 74 17603583049474218258 17492 89 18196089942051805318 17857418 61 18272647943971022413 17870717 6 17167580493241883337 20028762 73 18271804584262007902 20398071 356 18411423891030032743 20567600 247 18342452664506065115 21033650 10 16515676694585258877 21197605 99 18413390960318986630 21267235 1 18342462543131475012 21623969 137 18412829092100809375 22149856 69 18342747294967954808 22393880 68 17967802809184122037 22849339 104 16081379604686711873 23424784 1240 18201165334205940838 23522609 53 18124912059816195104 23559900 14 18334285488193983677 25122255 55 18187372047261954387 2748736 6 8646476389143268286 314194 84 18343017800487265108 33382 64 18343303669078324408 34797466 226 16877948286524348109 351380 3 18201718457447813533 3663271 9 17988929959144412417 439807 62 18408885127323679859 44880568 143 17167577176883774645 46194498 28 17676484003248366165 465052 167 18273497853911813436 5104073 3 18058445409669840512 5718773 13 18190173495747798322 59682541 35 18271234011495354600 6431902 208 18411417293696067261 7970288 3 18411418440737477211 999808 66 18260837029458818747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.88 19.56 2.85 0.94 11.88 1.09 -0.09 12.68 1.01 -2.47 0.11 1.59 0.02 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 905.87 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 11 75 48 42 6 31 69 45 85 54 18 71 38 39 17 82 12 72 28 53 50 84 41 78 16 34 65 59 70 25 77 60 49 80 91 56 9 46 73 55 63 27 26 74 87 20 24 8 36 32 62 43 35 61 86 58 83 7 68 10 30 21 88 57 23 89 4 67 19 90 14 64 33 22 51 40 13 15 52 79 66 29 44 81 5 3 76 37 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.29 10 0.23 11 -0.01 12 0.29 13 -0.15 14 -0.15 15 0.43 16 0.12 17 -0.15 18 -0.15 19 0.08 2 -0.08 20 -0.14 21 0.62 22 0.28 27 0.15 28 0.15 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.53 5 -0.57 6 -0.49 7 -0.57 8 0.14 9 -0.14 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 8 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 7 11 12 15 rings 6 6 11 12 16 20 21 rings 6 9 13 14 17 18 19 rings 22 0 0 0 0 0 0 0 1 9