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3.3144 -1.1292 -0.5168 -0.1524 0.473 0.653 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00025AA000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 209.0941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 87.107 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18263930015154339997 10906281 52 18120942973511588076 1100329 8 18409725196730361990 11421498 54 18338797806335836155 11513181 2 17271440198281967981 11578080 2 15839858771062286425 11828532 37 15985097557997808783 12156800 1 18058720304556154600 12422481 6 17979876593339026064 12788726 201 18059591203390638680 13140716 1 18339633550957545678 133893 2 17604159107810114444 13636023 20 17129022969043371604 14068700 675 18272649026444958880 14787075 74 17894916196074147727 14955137 171 18337101285294741994 15001296 14 18271814536202054921 15297060 5 17485928532507784849 15721738 202 18338524144579818547 1601671 61 18341891853562648815 17909252 39 18200886092643495415 20691752 17 16661193875417772407 20764821 26 17541660955552988173 21421861 104 18410283718524898585 23419403 2 17751103459431428075 238 59 17894921702053162920 2818148 4 17835533617441157230 35225 105 15731769704040334816 469060 322 17679302966768207652 513532 50 17702378640206079937 57527295 17 18192719070944585454 57527573 199 17972031707120027532 5776283 40 17548424060419450797 70251023 43 18341063908395774942 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.91 8.12 4.75 2.51 12.22 1.94 -1.54 -1.83 1.88 -2.1 -0.49 -1.24 -0.03 -1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1624.174 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.52 10 -0.57 12 0.26 13 0.06 14 0.26 15 0.28 16 0.28 17 0.28 19 0.14 2 -0.41 20 0.26 21 0.45 23 -0.28 25 0.48 26 0.42 27 -0.28 3 -0.43 30 0.14 31 0.66 32 0.63 33 0.06 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 5 -0.68 6 -0.57 61 0.4 62 0.4 66 0.4 67 0.4 7 -0.68 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.68 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 19 28 29 hydrophobe 4 1 12 14 20 rings 6 11 12 13 14 17 18 rings 6 16 19 22 23 26 27 rings 6 34 35 36 37 38 39 rings 39 9 9 0 0 0 0 0 1 9