24901794 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 8 7 7 7 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 2 2 3 3 4 5 5 5 5 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 10 15 6 9 6 12 16 6 7 8 17 18 19 20 21 22 23 10 11 13 12 16 24 14 25 15 26 27 1 1 1 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 1.2761 -0.8902 -2.0443 2.6015 -3.3272 -1.9952 -3.507 -3.5022 0.2762 1.4373 0.3621 -0.8425 2.7143 3.3806 2.4633 1.5973 -4.1233 -2.7617 -4.4998 -3.4046 -2.7566 -3.3968 -4.4949 -0.8903 3.1319 4.3995 2.4963 1.9061 0.4977 -1.6151 -2.8509 0.455 -0.2711 1.2405 1.3677 -0.18 0.6748 -1.5556 -2.2278 0.5282 1.7478 2.5527 -2.27 -0.3003 2.038 1.701 0.5825 2.1705 0.8006 1.8304 -3.3114 -0.3238 2.0101 3.5584 0.486 -0.0527 0.0561 0.1107 -0.0461 -0.012 -1.3475 1.1701 -0.0204 -0.0656 0.049 0.0851 -0.5553 -0.2875 0.347 0.0831 -0.0065 -1.4442 -1.3882 -2.2177 1.1834 2.1017 1.1678 0.14 -1.0706 -0.5329 0.7398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BF8A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.6561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.531 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 17982171428862530072 10756046 5 18341034277553569535 10967382 1 18410857637829717584 10980938 120 18408885126796276160 12173636 292 17977102688758565044 12644460 14 18262531294301944434 13132413 78 17765716819299503945 13140716 1 18338797926620904440 13294875 104 18200297914468870080 13380535 21 18335712653832721019 13380535 76 18336822086713657483 13464514 151 18342189838261529564 13897977 150 18410292523202106271 14614273 12 18189887798416763255 14648413 74 18408886217633989242 14897335 6 18410849984277085007 15042514 8 17471855183173340786 15442244 35 18196938764316298561 15475509 8 17124829092402952550 15490181 7 18196934594040554894 16945 1 18411136905066481656 18186145 218 18342183301226690732 18219364 16 18337114570061105465 193761 8 18410574023896490219 20510252 161 17837496614889539745 20671657 1 18412825759211319338 21029758 11 18050279272143140966 21041028 32 17980492156694803969 21501502 16 18411415124706421487 21524375 3 18337388356666125671 21639500 275 18339349782642060573 2334 1 18122907800483753728 23402539 116 17478322501624381462 23419403 2 17537205468318053634 23559900 14 18272099348763960964 238 59 17975375128447727109 25 1 18411706486507670668 2748010 2 18266748076292738982 305870 269 18336824298848401914 3071541 12 18411704253293377810 3071541 158 18117276943602738358 3071541 250 18123761854762335454 3091708 16 9260526158540347298 350125 39 18409174337241585291 43471831 8 18191582171552741938 7364860 26 18411981330260650054 81228 2 17258212402730958218 84936 182 18201997728921971288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 308.46 5.94 3.09 0.85 2.48 1.27 -0.06 -3.4 -0.38 -2.3 0.31 0.63 -0.35 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.373 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 8 2 7 6 5 9 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.28 10 0.09 11 0.07 12 0.16 13 -0.15 14 -0.15 15 -0.01 16 0.48 2 -0.62 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.62 4 -0.56 5 0.14 6 0.48 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 2 3 6 cation 3 5 7 8 hydrophobe 5 1 10 13 14 15 rings 6 2 3 6 9 11 12 rings 16 0 0 0 0 0 0 0 1 3