70639235 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 9 9 9 8 8 8 8 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 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 14 14 14 8 18 18 24 37 24 9 11 25 10 12 13 14 26 27 28 15 29 16 30 16 31 32 18 19 20 21 24 22 33 23 34 23 35 36 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 8 4 9 11 25 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 -3.8567 -3.0659 -1.7086 0.4298 1.1732 1.3883 0.999 -0.8776 -1.908 -2.8494 -0.959 -1.9092 -3.7922 -2.8677 -2.852 -3.7936 2.6612 1.3788 2.7962 3.7668 4.0366 5.0074 5.1423 1.6603 -1.0354 -0.259 -1.9661 -0.6751 -1.1779 -4.5349 -2.8514 -4.5271 3.6753 4.1588 5.8683 6.1084 0.6208 -0.9135 -2.2471 -1.1663 -0.3774 -2.3845 2.4459 0.5734 -0.9299 0.161 0.106 -1.5877 1.2347 1.1247 -1.0335 2.2535 2.1986 -0.5301 -1.2075 0.6082 -1.041 1.2356 -0.4136 0.7246 1.166 -1.7248 -2.4282 -1.9656 -0.8986 1.3036 1.1036 3.0911 2.9924 -1.9265 2.1213 -0.8113 1.2126 2.8125 2.0299 0.5054 1.8066 -0.8767 -0.0295 0.9383 2.1665 -1.0637 -0.8948 0.1328 -2.4368 -1.7851 0.2702 1.0981 -1.6477 -0.62 -0.2074 -0.348 0.5874 -0.8873 0.7023 -0.7724 0.0224 1.3098 -0.334 -2.5003 -2.6419 -3.2397 -2.5856 1.0628 -2.3391 -0.5128 -1.5113 1.3206 -1.3019 0.1124 1.4272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435DE8300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.068 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18334006203312425295 104564 63 17487622918417648720 11552529 35 17531528805663833170 12236239 1 15985104089688036985 12553582 1 17132119043964317720 12633257 1 17312823757828963589 12670545 47 18335133202825795893 13583140 156 18410855443117546094 14251751 93 18341606061943111578 14341114 328 16660370264157282244 15238133 3 18120640349883134240 17349148 13 15841547474904224902 18186145 218 18060136566127690094 18219364 16 18131349713122287655 18981168 100 17345169272615235979 19862831 5 16773783788639058004 21033648 29 18272078392542305360 23493267 7 18114737131903870112 23559900 14 17751650848676495230 27216 239 18410569583211081629 350125 39 17773871085378308999 602551 16 17603309275806164618 6287921 2 18046632484058082028 7226269 152 18059280021084646856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.61 9.06 2.29 1.9 5.88 0.1 0.13 2.36 -0.1 -0.9 -0.21 -1.64 -0.19 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 970.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 34 29 38 14 46 11 36 45 61 42 53 17 32 8 48 35 5 23 18 15 62 44 57 2 13 49 26 55 3 51 6 25 33 20 27 19 28 4 47 12 16 9 24 31 41 43 50 37 7 52 59 54 10 30 22 56 40 39 21 60 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.34 10 -0.14 12 -0.15 13 -0.15 14 1.16 15 -0.15 16 -0.15 17 0.09 18 0.63 19 0.09 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.63 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.43 5 -0.57 6 -0.65 7 -0.57 8 0.42 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 24 anion 6 17 19 20 21 22 23 rings 6 9 10 12 13 15 16 rings 24 1 1 0 0 0 0 0 1 1