332902 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 7 7 7 7 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 1 1 2 2 2 3 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 6 8 3 8 27 14 15 20 6 7 9 11 10 21 10 12 22 23 13 24 13 25 26 15 16 17 28 29 30 18 31 19 32 20 33 34 1 2 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 3 -1 2 14 15 16 3 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 2.2386 -0.1397 -1.2677 -4.676 3.5299 3.4294 2.3442 1.1179 4.7898 1.1156 4.6077 5.9518 5.8603 -2.3934 -3.655 -2.5083 -3.6692 -4.8717 -5.9764 -5.8278 2.3726 4.8726 0.2154 4.563 6.9234 6.7619 -0.1282 -3.538 -2.1346 -1.9202 -2.8086 -4.9485 -6.9238 -6.6593 1.1404 1.0321 0.3128 0.8414 -0.8903 0.5153 -1.6373 0.3828 -1.5095 -0.9961 1.2569 -0.7434 0.6416 0.9604 0.1752 2.463 -1.1134 -1.8019 -1.1702 0.1403 -2.7236 -2.5931 -1.6006 2.3434 -1.2253 1.2472 2.0433 2.7842 2.9587 2.7834 -1.6004 -2.8281 -1.6871 0.6779 -0.0653 -0.1325 -0.0761 0.5054 0.061 -0.0025 0.0572 -0.0666 0.1256 -0.0074 0.0012 0.1276 0.0654 -0.141 -0.0419 -0.3089 -0.4993 -0.3825 0.1779 0.6026 0.1042 0.1746 -0.0107 -0.0467 0.1776 0.0666 -0.1695 -0.4833 0.5917 -1.1743 -0.9428 -0.7292 0.2785 1.0463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005146600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18409167710080420408 10968037 39 18407760352735354543 11315181 36 18201721773758574169 11524674 6 16558750126658232239 12107183 9 17619068335000386987 12166972 35 18187368731637256044 12236239 1 18272934924874013481 12516196 113 18272369793140736929 12596602 18 17632297895076364899 12616971 3 17060328648194775788 13167823 11 18411134718949408878 13288520 33 18410011048874209581 13533116 47 17240755143548409418 13685833 64 18261116305264411747 13862211 1 18261107457494560354 1420 363 18114185237064231115 14251732 16 18340768229861671040 14251764 18 18202288013910054251 14341114 176 18411985740933431356 14849402 71 18129378371112222952 15196674 1 18410855447253913406 15716309 27 18411700989176300643 15927050 60 17552353697854937508 17349148 13 17531249447952647752 17492 89 18195525896433967230 17834072 33 18410575089274602804 17844677 252 18411142411447267820 17857418 61 18410290311410103687 18222031 100 17240201041037641780 19489759 90 12901542442852385735 200 152 18342738520328188905 20028762 73 18412821370240955430 20645477 70 18337955593714580006 21150785 3 15864078684714134934 21267235 1 18411705361843372174 21709351 56 18040712554339490180 23035841 295 18413109454675682986 23402539 116 18186799175749313477 23522609 53 18194996043129608112 23559900 14 18339070597189289513 239999 70 18273220772866371462 34797466 226 17704079521013876412 350125 39 18413107272959014008 351380 3 18335136501302858139 4073 2 18114468954035268562 4214541 1 18411136892530116141 4325135 7 18408605872560218460 465052 167 18271810099505781598 474229 33 18411980273477311670 5104073 3 18270111310806222104 542803 24 17418375783173421728 59682541 35 18339918329301768512 67856867 119 18335705008722797973 7495541 125 17917706933339872952 999808 66 17895768404286906595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.67 16.36 1.91 0.66 2.56 0.23 0 -3.55 -1.42 0.64 0.15 0.25 -0.02 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 858.937 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 5 13 2 14 3 15 4 11 8 10 7 9 6 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.3 15 0.4 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 0.16 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 3 -0.49 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.62 6 0.31 7 -0.15 8 0.41 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 donor 1 3 acceptor 1 4 acceptor 3 1 2 8 cation 6 1 5 6 7 8 10 rings 6 4 15 17 18 19 20 rings 6 5 6 9 11 12 13 rings 20 0 0 0 1 0 1 0 1 2