4172419 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 35 8 8 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 21 23 14 15 18 16 17 19 8 21 50 20 23 55 9 10 29 11 30 31 12 32 33 13 34 35 13 36 37 38 39 16 40 41 17 42 43 44 45 46 47 20 48 49 22 51 52 53 54 23 24 25 26 56 27 57 28 58 28 59 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8.8614 -5.9036 -3.1498 0.6708 3.5018 -5.1989 -3.0219 -6.4842 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-1.0615 1.477 -0.6702 0.599 1.321 2.3531 1.6678 -0.5354 -1.1985 0.4004 1.0528 -2.4744 -1.8088 -1.443 -0.6886 1.1437 0.0896 -1.6159 0.1099 -1.2048 0.5213 -2.2431 -1.1737 -0.9998 0.5808 0.466 -0.0892 -1.6754 -2.0642 -0.5318 -1.3187 1.78 -2.0593 2.4696 -1.3673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003FAA8300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.7458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17560799948589606304 10369192 42 11314299556651015721 10838868 229 18199190586001544590 11135926 11 18260827090999583887 11408170 132 7925639921196894402 11456790 92 16773507777947847578 11646440 116 16558754516162365464 11963148 33 18261107418829987338 125118 31 10592041354611742278 12539765 74 9007062387783912928 12645989 146 18187088351449801588 12895837 130 9367341531530337761 13627175 4 17894902981235316578 13782708 43 18334296491377703268 14251757 52 10663814175138167030 14251764 18 18408887356559848020 14344974 204 18339926029836284255 14428016 167 18187359892641988266 14461889 52 17989489615000517582 14918687 75 18260825974719608914 15352257 5 18335422361393776662 1577012 14 18335995232616579364 16994733 274 10735876153894716518 1754908 1 17775563139780190874 2026 5 18261390022760591899 21130935 74 18342176657360163576 21315759 40 18334582334626298044 21424621 283 11599732769945945013 21585481 151 18269841926558373694 21781051 124 18130521777479096974 21987483 16 18054222404323927379 23081809 10 18187377540061337788 23522609 53 18045253546190439020 23576562 1 12252771264629341171 25025965 108 18130213952720756959 255183 313 16558747940482870813 3383291 50 18411698807080486290 3504750 166 18334856069998393685 3711267 37 12247674994007100610 397830 11 18130783499347532568 406291 66 18335982047003416883 4173938 188 15195275453290126687 44555599 121 10879990263939263282 4516262 110 10879449266412758041 4616759 239 17346323666094477571 504579 68 13406788913783488828 5104073 3 17273710762021940800 5718773 13 18335700559204666064 5719381 36 18113891629317138962 5937810 71 8574426556211620406 59682541 35 18059568097452503992 6289498 60 12319453256457763386 68570916 9 18339368555728476669 9953998 17 17918280840356097065 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.51 29.65 3.46 1.38 14.79 1.86 -0.08 25.81 -6.12 -2.87 -0.49 -0.2 0.31 -2.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1116.976 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 21 32 6 11 25 8 31 28 19 26 18 5 22 30 23 12 14 20 27 15 24 34 13 17 10 4 9 2 29 16 3 33 35 36 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.11 14 0.27 15 0.27 16 0.27 17 0.27 18 0.27 19 0.41 2 -0.57 20 0.3 21 0.63 22 -0.14 23 0.63 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 4 -0.81 5 -0.81 50 0.37 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 -0.73 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 22 24 25 26 27 28 rings 6 4 5 14 15 16 17 rings 6 8 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 4