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1.3751 -0.3029 -0.5138 -1.2054 -0.6266 -1.3221 0.6254 -0.7704 -0.1876 0.1857 -0.238 0.3483 -0.3284 1.6533 0.5527 -0.0442 -0.3759 2.8789 2.2102 1.18 -0.8517 1.5965 -0.4354 0.7888 -0.7405 0.505 -0.1985 -1.9307 -1.6095 0.1266 -2.365 -1.035 -0.6578 -1.8407 -1.2453 0.3607 -0.8017 0.8095 1.4295 0.1961 -1.3825 0.1383 -1.1036 0.3912 -0.8726 2.9758 3.7757 2.8612 1.5789 2.7187 2.9452 1.83 -1.8172 2.5543 -1.0762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013F9A0200000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.3177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18340492175809252494 10162869 55 16702014272018546469 10319926 262 17894905227518587789 117089 54 18050008792199195462 12035758 1 18268125674859204242 12107698 1 17989487394470452305 12166972 35 18408608063262863293 12778500 126 17418376904238988290 12788726 201 15430589546736554877 13150687 139 11602826761949930928 13533116 47 18411140264411369801 13540713 5 17130125723287008452 13673619 4 18335985276987232590 13782708 43 18261105223489561370 13911987 19 11747803936977484878 14251740 57 18041565849031144059 14251764 30 18261673667054060426 14341114 176 18343017804745094785 14400156 188 18411987935652202887 14849402 71 18201158848984548304 14950920 106 18059862792053884003 15131766 46 17485909029394499617 15238133 3 14979955886717911003 15721738 202 18113625577709938516 15840311 113 16343982538053749600 16992787 43 18270964652764199768 17492 54 14129350559145565784 18608769 82 18113337526853805083 18681886 176 17167869672588226094 1979834 28 18335134353987995881 20721686 146 11527652099703188610 21033648 29 18338497678410805285 21049683 271 18409733954833115644 21403212 168 9151169828054478742 21521239 73 14056999370229214130 21987483 16 17913486016414475031 23559900 14 17748831838944778975 3004659 81 16588026840414797535 3178227 256 18341898480470703243 3388396 114 11747217901053023958 3552219 110 17917997136528814808 3737641 26 18122627158879021838 404807 78 15647636547894672411 4112364 45 15697993063528390923 437795 51 18410575119925066396 437815 12 18339082588099552890 46194498 28 17749108907010926172 57359948 33 8141543262584989219 57527358 35 13540738073431669678 57634706 306 12108659383942554446 57816373 69 18343024393800563983 58260988 587 18266181815468821168 6823239 73 17530966907739645329 8863177 126 18335420188108884363 960060 61 13045938015204843949 9962374 69 18342165705210065375 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.73 18.36 3.52 2.07 35.48 1.72 -0.38 -14.81 -6.3 -6.89 -0.89 -0.59 1.22 2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1309.892 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 22 38 54 7 67 80 30 46 36 60 62 31 73 9 76 12 40 78 70 43 58 47 25 4 64 45 77 41 32 35 71 49 55 51 33 21 5 79 10 66 39 8 61 57 72 53 68 24 56 23 19 29 34 26 17 15 42 6 18 13 28 11 74 37 27 52 65 20 44 63 75 50 1 69 16 14 2 59 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 -0.06 11 0.36 12 0.36 13 0.37 14 0.37 15 -0.09 16 0.3 17 0.3 18 -0.33 2 1.5 22 -0.33 23 0.72 24 0.1 25 0.18 26 0.18 27 0.26 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.18 4 -0.65 5 -0.57 6 -0.85 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 -0.84 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 9 cation 5 9 10 15 18 22 rings 6 24 28 29 30 31 32 rings 6 6 8 11 12 13 14 rings 6 7 16 17 19 20 21 rings 32 0 0 0 0 0 0 0 1 1