790575 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 39 40 41 42 43 8 8 8 7 6 6 6 6 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 9 22 19 23 13 13 14 29 6 8 11 10 12 8 9 13 25 10 26 15 27 16 28 17 18 16 30 31 20 32 21 33 20 21 34 35 36 37 38 24 39 40 41 42 43 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 39 40 41 42 43 1.9132 -6.1694 -0.2766 -0.6475 3.5039 4.352 1.5857 2.1228 2.4197 3.7941 4.062 5.7331 0.1484 -2.058 5.4365 6.2704 -2.8092 -2.6527 -4.8144 -4.1981 -4.0416 1.52 -6.9295 -8.2648 1.4967 4.4341 3.4297 6.404 -0.188 5.8554 7.3404 -2.4075 -2.0604 -4.7616 -4.5161 1.0913 2.3888 0.7628 -6.4298 -7.0874 -8.8796 -8.8098 -8.1229 2.8786 -0.8557 1.7095 -0.3689 -0.9775 0.1418 0.5125 -0.775 1.6133 1.4305 -2.2662 -0.0607 0.6827 -0.4934 -2.4486 -1.3481 0.5203 -1.6257 -0.7362 0.398 -1.748 3.3978 0.3509 0.0682 -1.6476 2.3009 -3.1416 0.7849 -1.1417 -3.4506 -1.4909 1.4231 -2.4197 1.1946 -2.6339 4.3916 3.4906 2.7596 1.1262 0.7154 0.9717 -0.7039 -0.3105 -0.0507 -0.1001 -0.9584 0.0654 -0.1079 0.0675 -0.244 -0.2623 -0.0714 0.0837 -0.1241 0.2222 -0.4069 0.0223 0.0306 0.2035 -0.547 0.5516 -0.0594 -0.5882 0.5103 1.2177 -0.0547 0.6003 -0.436 0.217 -0.2575 0.3587 0.5399 0.0162 0.3241 -0.9819 0.9978 -1.0653 0.9238 1.0627 1.877 1.6841 0.5395 -1.0757 0.6423 0.0471 1.6179 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C102F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.2782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.558 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267304223872875958 10673678 19 17606699156529211476 10688039 33 18260829267883469020 11405975 8 18340490075195243699 11456790 92 18272380759189289609 11796584 16 17530965812945296898 12107183 9 18198351658586567337 12166972 35 18407762538468020085 12236239 1 17917990607445379487 12516196 113 18342454825080310810 12596602 18 16558459894122060034 12616971 3 17846493772969659333 13167372 99 18201726124602889969 13402501 40 18261110759654881118 13533116 47 18413670231560268865 13673619 4 18186802452424368797 13685833 64 18333452027892916979 13914758 101 18131357367497697385 14170010 4 18410572894235045712 14251764 18 18341897376964106421 14341114 176 18408887355995306461 14617045 38 17603867784531709155 14790565 3 17471578102275371044 14866123 147 17692533308564981738 15183329 4 18261386724889729251 15352361 1 18409448064318489198 15361156 5 17968667132544898759 15475509 84 17988648471341556416 15927050 60 17766275754534644060 17492 89 18120094141770871851 17980427 26 17698988910821187884 19141452 34 18337109064044835839 1979834 28 17989484096558613182 20554085 129 14908179729577190007 20832881 197 18409167714085101331 21065198 57 18337954622740299473 21130935 74 18341613758862623011 21267235 1 18411703141461337790 21279426 13 18263075514098160125 21315763 28 18413388757580239375 21774942 28 17417258603148086081 21781051 124 16733849565775163539 221357 26 18335417950166665772 2215653 11 18334287674073459063 23522609 53 18193307184705751173 23559900 14 18262514917961078225 3004659 81 18040716948908606934 314194 84 18341889706163416366 335352 9 18408041819048479287 3421961 26 18412260671039593328 34797466 226 16515410685437017462 4015057 19 18268981150486804991 4073 2 18041846241143502499 4214541 1 18408039598328633037 46194498 28 17603867832018754556 465052 167 18342460335666095118 5104073 3 18270390578544185024 59755656 215 17749384841553963139 8863177 126 17969797447641510699 9709674 26 18116436031929779515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.32 18.15 2.66 0.78 24.38 1.5 -0.05 -7.38 -1.92 -3.44 -0.58 0.19 0.22 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.4 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 1 7 9 13 4 14 15 3 11 8 6 12 5 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.54 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.55 7 0.09 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 14 17 18 19 20 21 rings 6 5 6 11 12 15 16 rings 6 5 6 7 8 9 10 rings 24 0 0 0 0 0 0 0 1 2