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-0.2442 -0.0958 -0.0835 0.0723 -0.2678 0.0806 -0.1012 0.2348 0.0611 0.2285 -0.2756 0.0599 -1.5787 0.7559 0.056 -0.8826 1.4536 1.5846 -0.0784 -0.8717 -1.9897 2.2704 1.1489 0.3666 0.5888 -0.4068 -1.1989 -0.5303 -0.4077 0.1799 0.4908 -0.9292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFB51E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.3027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.905 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411139151603844669 11456790 92 18271540779861188057 11524674 6 16630525133291206359 11578080 2 12893977747440738241 117089 54 18191596452757241131 11963148 33 18335696156890458098 12107183 9 18340778048864188057 12166972 35 18130508616855438745 12422481 6 17561362859692812631 12516196 113 18411135852963017984 13140716 1 18123466352132116649 1361 2 18408603656352670050 13782708 43 17632571634785398223 13811026 1 18411131463332368115 14341114 176 18413390925457490776 14394314 77 18411422778591487321 14840074 17 18060129938339246070 14955137 171 18272652350375632257 15001296 14 18261386801719209898 15064986 96 17988656172977196263 15131766 46 15336834340565433848 15183329 4 18260545628306089507 15320467 1 18409730698552241931 15927050 60 17764591315136379236 17492 89 18193271897865947946 1813 80 17530685377508790892 18608769 82 18341890810460153906 20028762 73 18343301508952764023 21033648 29 17560785637483828370 21130935 74 18202004330402684323 21223535 225 15140954024689025141 21267235 1 18410860992167514341 23522609 53 18121534372943632845 23559900 14 18411694422124124761 24771293 8 18127957815052580920 2838139 119 10015863172069205769 3004659 81 18114180865014591476 335352 9 18410855456804236541 3383291 50 18261673783071465051 350125 39 18411138034801584389 3680242 22 18411709768390036793 4073 2 18188775079575031338 4144715 1 18190183567324359443 4461854 278 17987810725017316183 44880168 125 17274253938516053694 463206 1 18335421321901194202 5104073 3 18199461078772233256 5776283 40 18267311014353697880 59755656 215 18407759235585304926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 658.69 18.17 4.03 0.84 0.6 0.7 -0.09 -10.89 -0.5 0.12 -0.27 -0.67 -0.19 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1469.085 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 59 87 66 58 78 28 25 47 26 42 76 57 34 89 69 41 50 37 82 77 63 64 85 22 36 45 71 32 62 73 18 27 33 44 74 43 53 46 9 56 51 52 91 81 4 70 90 3 49 80 31 61 68 79 19 14 39 55 35 12 15 65 84 83 88 29 54 48 24 6 23 38 20 40 60 5 13 21 86 72 8 10 2 7 30 11 92 16 17 67 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 -0.65 14 -0.57 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.36 20 0.28 21 0.08 22 0.09 23 0.08 24 0.09 25 0.08 26 0.09 27 0.08 28 0.09 29 0.4 3 -0.68 30 0.4 31 -0.14 32 -0.15 33 0.09 34 0.08 35 0.14 36 0.63 4 -0.68 44 0.4 45 0.4 46 0.4 47 0.4 48 0.15 5 -0.68 52 0.45 53 0.45 54 0.45 55 0.45 56 0.5 6 -0.68 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 13 14 36 anion 6 1 15 16 17 18 19 rings 6 21 22 23 24 25 27 rings 6 22 24 26 28 29 30 rings 6 26 28 31 32 33 34 rings 36 5 1 4 0 0 0 0 1 600