101297 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 12 12 12 13 13 13 2 3 5 4 10 6 9 8 12 7 14 8 15 11 13 16 11 17 18 19 20 21 22 23 24 25 26 27 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 0.078 -1.197 0.1891 -2.3461 1.2455 -0.9784 2.5043 -2.237 1.4641 -1.3618 2.6133 -3.7086 3.7347 1.2009 -0.9168 -3.1217 1.5732 -2.3917 -0.8949 -0.8902 3.5878 -3.8645 -4.4924 -3.8655 4.5977 3.6032 3.9645 -0.2723 -0.861 1.1385 -0.07 -1.0532 1.9193 -0.4514 1.3175 1.7271 -2.3522 0.936 -0.6837 -1.2946 -2.1396 3.0056 1.9489 2.8097 -2.7132 -2.7789 -2.7813 1.4172 -1.2892 0.0826 -1.2902 -0.744 -2.1762 -1.6246 0.0001 0.0002 -0.0001 0.0001 0.0001 -0.0002 0 -0.0001 -0.0002 -0.0013 -0.0002 0.0011 0.0007 -0.0017 -0.0002 -0.0001 -0.0008 0.0013 -0.8963 0.8901 -0.0021 0.9 0.001 -0.8971 0.3901 0.6375 -1.0173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00018BB100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.3979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.175 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338516464143804486 11132069 177 18341605997318012211 11206711 2 18335701585633356461 11471102 20 18410288138309548445 11769659 78 18411132532773950060 12032990 46 18408890654667255379 12423570 1 11878579793844209921 12524768 44 18412549842017235311 13140716 1 18339080517914780066 14115302 16 17968105243189897790 14144814 61 18410292484610743154 14325111 11 18410575071804908065 15196674 1 18410855451596398885 15536298 74 18343020017070035600 16945 1 18410855507404658436 17804303 29 18342177718111596986 17844478 74 18040441014107236305 193761 8 17689998259800130927 200 152 18060124432697333965 20201158 50 18412262822179833614 20510252 161 18272931579147608184 20871998 184 18201436939310368575 21267235 1 18410302410132808786 21501502 16 18411705391338547884 21501925 9 18410282614997384616 22721475 48 18411987961420843884 2334 1 18050287264818731394 23402539 116 18270951380402216615 23463225 33 18409731767897838892 23552423 10 18189618426420606636 23559900 14 18198059180600015014 25 1 17757254999751570741 2748010 2 18122907791640553175 43471831 8 18118683218848641467 5084963 1 18201999902243481257 528886 8 18339639074095136048 7364860 26 18270400615598308208 8809292 202 18333736844185606490 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 267.53 5.18 2.18 0.62 0.8 0.05 0 1.49 0 -0.2 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 581.113 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 10 0.14 11 -0.15 12 0.14 13 0.14 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.14 21 0.15 4 -0.14 5 -0.15 6 -0.15 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 6 1 2 3 4 6 8 rings 6 1 3 5 7 9 11 rings 13 0 0 0 0 0 0 0 1 1