4846 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 8 8 8 8 8 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 12 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 11 16 12 13 23 31 23 10 17 25 9 15 9 10 13 11 12 14 14 18 24 16 19 20 18 23 26 21 27 22 28 22 29 30 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 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 28 29 30 31 2.6202 -1.8107 -0.674 -5.512 -5.6299 -2.9356 1.5694 -0.7199 0.7609 -1.5674 1.254 -1.057 -1.3467 0.403 2.9469 3.4492 -3.5305 -2.8374 3.8482 4.8242 5.2248 5.7121 -4.9917 0.7639 -3.5172 -3.2813 3.4831 5.2079 5.9167 6.7831 -6.493 1.64 3.2018 -2.612 0.6298 -1.6541 0.6913 -1.0218 -0.2083 -0.0053 0.8386 1.4001 2.233 -1.5856 2.4276 -0.7583 0.5461 -0.5393 -1.684 -1.8279 0.786 -1.594 -0.2879 -0.616 3.4511 1.5204 -2.672 -2.8521 1.8025 -2.4312 -0.1076 0.6196 0.0009 -0.0002 -0.0004 0.0012 0.0034 -0.0014 -0.0013 -0.0016 -0.0013 -0.0016 -0.0001 -0.0008 -0.0015 0.0006 -0.0001 0.0009 -0.0006 -0.0007 -0.0003 0.0014 0.0006 0.0014 0.0016 0.0017 -0.0004 0.0002 -0.0011 0.0019 0.0005 0.0019 0.0025 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000012EE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.12 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411983521089681462 10693767 8 18128233732194405207 10906281 52 18268169650063937687 10967382 1 18338517555049666918 12011746 2 18411699885074150767 12107183 9 17543344961096318050 12166972 35 17749112192666078276 12236239 1 17894349973365787046 12553582 1 18339065073375751110 12788726 201 18335979783608062288 12838862 33 18338215133580945576 13140716 1 18122620815190421240 13288520 33 18411702071386551607 13402501 40 18411982459546931094 13685833 64 18335706074386013387 138480 1 15240039435335352612 13862211 1 18411416228565640687 14115302 16 17894920671403332798 14790565 3 18410580552473484073 15042514 8 18194399992247468408 15099037 51 18409448102757137951 15196674 1 18410575076078438565 15352361 1 18410575106143196642 15927050 60 17622163894615538796 16087824 20 18337672993631082877 17492 89 18194681471746623298 1813 80 17530962501499053276 19141452 34 18201718496028880647 19591789 44 18338797814566541594 200 152 18202281416006837699 20028762 73 18130503136804898927 20510252 161 18271526390586992256 21236236 1 18341613655741047289 21267235 1 18410300219709868426 21279426 13 18337106748930330269 21792934 111 18339911645768497545 221490 88 18118691155963489482 2297311 6 18342466911181553078 23402539 116 18343578551633514151 23522609 53 18123221027880221649 23557571 272 18200882781846001068 23559900 14 18340200907937854832 283562 15 18338516335706385529 2871803 45 18334011679617195802 3004659 81 18187082858650379102 335352 9 18410573981779702293 34934 24 18339919445766515306 350125 39 18411139108506550016 3545911 37 18410574003038280054 4214541 1 18338797806562247300 465052 167 18343026622223568846 5104073 3 18198897029618284232 5283173 99 18115579349305526749 59755656 215 18337673009966407327 6138700 20 18409449163508759843 8863177 126 17824838973250262379 9709674 26 18341336578995457726 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.02 11.59 2.7 0.59 0.16 1 0 -4.58 0.01 -0.69 0 0.06 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 985.743 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.11 11 0.09 12 0.54 13 0.54 14 -0.14 15 0.18 16 0.08 17 0.11 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.71 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.5 4 -0.65 5 -0.57 6 -0.6 7 -0.63 8 0.03 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 3 4 5 23 anion 6 1 7 9 11 15 16 rings 6 15 16 19 20 21 22 rings 6 6 8 10 13 17 18 rings 6 8 9 10 11 12 14 rings 23 0 0 0 0 0 0 0 1 5