85381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 5 1 1 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 6 7 13 22 5 5 10 8 9 13 14 15 11 16 12 17 11 12 18 19 20 21 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 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 2.2019 5.001 -4.0247 -3.8693 -3.3419 0.8474 2.9693 0.0687 0.2378 -1.9289 -1.3194 -1.1504 4.3087 2.4758 3.1176 0.5385 0.805 -1.8941 -1.5915 4.9238 4.1735 5.1411 0.3283 0.3487 0.9502 -1.2312 -0.0941 0.2249 -0.7675 1.3728 -1.0283 0.0144 1.2675 -1.1335 -0.2521 -1.2615 -1.4835 2.3514 -1.9435 2.183 -2.1255 -1.059 0.5171 -0.3385 -0.2726 -0.3745 0.2114 0.0201 0.0775 -0.1871 0.2233 -0.039 -0.2479 -0.0123 0.0484 -0.1605 0.7132 1.0694 -0.5932 0.009 -0.3901 0.1636 -0.2174 1.1219 1.4795 -1.0481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00014D8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.1735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.607 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18333731333837127848 11062470 55 17561081401837863594 11132069 177 18341614789321795287 11401426 45 18412539899468527957 12032990 46 18412268332601736399 12119455 92 16845568695319375052 124424 183 18187361039234127911 12932764 1 16988264401352323822 13214271 11 18272366464904819583 13690532 89 18334293179857392398 13897977 58 18410858776354812172 14123238 8 17822009826435585558 14325111 11 18411136917930291029 14943859 89 8934997075172074380 16945 1 18271539636402964573 20510252 161 18201439117091071696 20671657 1 18193000549820871140 21119208 17 10807934877582739994 22485316 2 18260544506960805826 23402539 116 18273205396297466941 23402655 69 18198045990713407389 23463225 33 18335701620003585454 23532345 42 18339631339149374912 23559900 14 18343024346645113542 42 15 18334292037902545962 43471831 8 18263359205336634658 53655031 270 18335419028203457218 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 239.08 8.07 1.3 0.65 4.78 0.06 0.02 -0.38 0.79 -0.68 -0.02 0.25 -0.01 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 491.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 138.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 8 7 2 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.36 10 0.13 11 -0.15 12 -0.15 13 0.28 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.68 22 0.4 3 -0.52 4 -0.52 5 0.91 6 0.08 7 0.28 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 6 6 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 1