2970781 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 38 16 8 7 7 7 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 1 1 1 1 1 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 19 18 19 17 17 18 37 5 18 19 10 11 12 16 10 13 14 20 11 13 15 21 12 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 17 35 36 38 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 3.8529 1.3121 1.8645 3.7591 4.9616 -1.3337 -2.0574 -3.7491 -2.8005 -0.9214 -2.6084 -1.6625 -3.3131 -2.3691 -4.0523 -0.2012 1.0743 3.1099 5.1343 -1.7535 -4.645 -3.0236 -0.6716 -0.041 -2.9218 -2.403 -0.7907 -1.9522 -4.1255 -3.1085 -1.4858 -3.165 -4.8778 -4.3798 -0.0019 -0.4887 1.5437 6.0143 1.4588 -2.1333 -0.2543 -0.482 0.1599 -0.559 1.7426 0.1725 -0.3007 0.926 -0.6398 -1.1119 1.6414 1.1704 -0.3918 -1.3683 -1.3206 0.1017 1.1884 2.7915 0.1069 -0.7021 1.348 1.043 -1.6851 -0.2569 -1.0607 -2.1687 2.2359 2.0609 1.2515 1.7565 0.1667 -1.4356 -1.0194 -2.4235 0.3396 1.815 -0.9569 0.5353 -0.7703 0.7138 0.9533 -0.5346 0.2422 -0.7698 1.5165 -0.3982 -1.4075 0.8724 -0.6397 1.6351 0.6281 -1.1721 -0.3517 -0.2467 0.1508 0.333 -1.3973 2.5113 -1.3799 0.2424 -1.5254 -2.4155 1.5348 0.8085 -0.2041 -1.6324 2.2805 2.1107 1.0863 0.548 -2.1935 -1.2664 -1.5304 0.1858 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002D549D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.1746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 53.113 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16443068292175609416 10498660 4 17560798797174302864 10670039 82 18269573697218937724 11132069 177 18272373070227040676 11315181 36 16950281823684126732 11370993 144 16877934989305228848 11370993 70 17458061568972921218 11543360 7 13830126204861412948 12173636 292 16773806848576881005 12186901 62 13758079558863823841 12403814 3 18410855464924509973 12507557 5 17967530216168228644 12596602 18 17530959229076995096 12633257 1 16225770696528826500 12670546 177 13973677356383553864 12788726 201 17834388304831340990 128620 24 17704353264294742308 13024252 1 10665232562301900149 13214271 11 18334013895656712391 13224815 77 18413113848706639252 13583140 156 17023178370626273276 14142880 1 18200319814607793817 14178342 30 16950857903278706059 14787075 74 18264492960854400739 15463212 79 17274243046436565358 16945 1 17315390027391368803 18186145 218 16415487043093075382 19862831 5 12247684859514576756 200 152 18336539495525426591 20281475 54 9079115557661789806 20325693 3 13614525151709214025 204376 136 18408888464202500286 20871999 31 11600010946524629490 21069387 34 13696162872016685563 21250096 35 8502377719948975916 21524375 3 18343865528500526942 21623110 236 17701251670874071192 22094290 60 14117800215075704635 22646028 28 7997971275996705444 22854114 59 18260831501181481894 23175994 123 11097857393318391271 23198884 109 16343431686870459940 232386 152 12612762293390678366 23402539 116 15285350739624232551 235170 7 15267348422573131692 23557571 272 16701454714034501126 23559900 14 18117554024912723362 27216 239 18411423903592830665 296302 2 18186238416176296655 3004659 81 11815629566705317356 3268164 11 16988555822961784276 347723 3 14923941289360217059 351380 180 18334290976850444896 4028521 119 17775281664402351764 4340502 62 17676492701337244515 474 4 18407758140679406662 4921388 177 15267338565269337861 5161694 15 13470412132375454400 5281201 14 14979963588232641232 559249 180 8141269522506307204 5924683 9 16443349835697828019 633830 44 18410017615668390894 9981440 41 18334571313539568419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.05 9.36 1.77 1.37 11.4 0.06 0.17 3.19 1.16 -0.03 -0.06 -0.71 -0.02 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 802.244 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 2 7 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.08 16 0.06 17 0.57 18 0.44 19 0.23 2 -0.57 3 -0.49 37 0.37 38 0.15 4 -0.34 5 -0.34 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 8 1 2 acceptor 1 3 donor 1 5 acceptor 5 1 4 5 18 19 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings 19 0 0 0 0 0 0 0 1 3