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-1.1611 2.7003 1.8778 -0.6866 -1.4596 0.9383 0.6314 -2.4345 1.7444 -2.3779 1.8051 -2.6645 -1.1618 0.4945 2.1919 2.6956 3.0171 0.5391 0.9078 1.9509 1.7852 -1.6942 -3.072 -1.8639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004DD9A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.4903 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18338245842645390376 10670039 82 18272654532482353600 11112241 14 16732980887042936787 11720765 8 17987242132631492694 12422481 6 17750233599720767637 12596602 18 17313098653385099995 12975358 362 17909000815947531625 13383665 225 17775012233553279893 13627167 48 17846503638061463912 13782708 43 12103844570467398027 14347329 18 18413671301170390034 14664723 55 18042700549621460660 14790565 3 18411136909350892930 14840074 17 18113622300238636436 14848178 5 8646476414928610331 15001296 14 18267296723805313169 15163728 17 18272654502296737599 15357212 105 17771928047159623529 15575132 122 18201717345351782147 16067690 210 17677333797125228377 16112460 7 18042129924345729604 16708801 149 17838605674483563297 18393751 57 18187086118800134659 20058555 10 18409448059717995709 20691028 202 18126567813148580169 21223535 225 18343301513965149428 21302155 148 18336827502751976245 21458453 9 13551765101142086460 21585480 29 12396876587497841744 21599406 157 15482377725062173236 21774942 28 18201718453991765968 22122407 14 18259990396240068520 23516275 100 17770194352982632617 23559900 14 14476955739976815314 249057 25 18266440054076400739 25122255 55 8430320159901657696 2748736 6 18335133194130508956 2838139 119 18341888606662311866 312425 54 12973871590186602636 3918712 181 18339911675907654025 392239 28 15285639945162085906 4058900 60 18259988163068656074 44062 13 10015862085590406883 44249763 50 17559376141192580330 46194498 28 16557892589256092754 5104073 3 17458060452181658794 513202 73 10519403248726310805 54583773 228 18411974738768005757 550186 72 18411135827763770841 57724786 102 18261107427303669362 6036956 94 18193839233039734685 6608658 132 18270951427947297047 6673363 416 18195536019407510236 7970288 3 9222965785094986360 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 19.64 4.1 1.91 9.9 2.76 -0.01 16.57 -2.7 -2.59 0.41 1.15 0.35 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1256.88 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 32 61 3 53 17 46 22 18 55 29 30 51 7 27 65 58 31 44 52 59 23 5 14 4 54 45 21 11 50 47 62 66 2 20 56 36 48 15 64 60 49 35 34 25 10 57 40 6 63 8 33 28 37 19 38 41 43 16 13 24 42 9 26 39 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.45 13 -0.01 14 -0.15 15 -0.15 16 -0.15 18 0.09 19 -0.15 2 -0.65 20 -0.15 21 -0.33 22 -0.14 23 -0.15 24 -0.15 25 0.44 26 -0.15 27 -0.15 28 0.54 29 0.26 3 -0.65 30 0.18 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.85 50 0.15 54 0.37 6 0.05 7 -0.73 8 0.36 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 5 6 16 17 21 23 rings 6 13 14 15 18 19 20 rings 6 16 17 22 24 26 27 rings 6 5 8 9 10 11 12 rings 30 0 0 0 0 0 0 0 1 2