5282073 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 8 8 8 8 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 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 6 7 9 13 28 19 29 6 9 11 12 8 10 14 15 10 20 16 21 13 22 16 17 23 18 24 25 19 26 19 27 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 -0.3192 -1.788 -4.6822 6.0009 -2.244 -1.675 0.5194 1.9568 -1.3575 0.093 -3.6322 -2.4935 -3.8807 2.8781 2.4014 -4.4486 4.2359 3.7591 4.6763 0.7504 -4.0921 -2.0536 2.5729 1.7098 -5.5283 4.9401 4.0967 -5.6115 6.4893 -0.666 3.1253 -2.5321 -0.8535 0.8123 -0.457 0.4346 0.0972 1.9829 1.7049 0.9656 -1.5835 -1.4348 0.9919 -1.1185 -0.163 0.6729 -1.4376 -0.5418 2.5625 1.9474 -2.5752 1.938 -1.8316 -0.0377 1.3769 -2.3847 -2.2456 -0.1217 0.0456 -0.2145 0.2002 0.0535 -0.0518 0.0362 -0.0442 -0.0194 -0.1381 -0.1267 -0.0563 0.121 0.1166 0.5305 -0.5446 0.028 0.5547 -0.5201 0.0294 -0.2092 -0.1242 0.1903 0.9697 -0.9864 0.0243 0.9902 -0.9323 0.184 0.4681 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050991900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.2236 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18267847412481120738 10411042 1 18265335187235985251 10608611 8 18341888550891150960 10616163 171 18411419470975883318 11046707 91 18409449193588854993 12032990 46 18410013277577114281 12107183 9 17469313743760209842 12236239 1 17385444289525786436 12403259 226 18412257342123622720 12916754 54 18411421730292133432 13140716 1 18338806710055988385 13288520 33 18410294709245559839 13862211 1 18410571833811263911 14508225 48 18335972143294266069 14790565 3 17619070530141157625 15196674 1 18410856589709854888 15352361 1 18410574015221509959 15961568 22 18114463474517420244 17349148 13 17603587422040763434 17492 89 18337671910835022610 17804303 29 18413109467613338825 1813 80 17676488375540540101 18927931 339 18410297994964373119 19141452 34 18201441411020371343 200 152 17561076990737664996 20261772 1 17988922322840519294 20281475 54 18411426145565986305 20374829 77 18408601465660268755 20510252 161 18270961228635918129 21065201 7 18336824178889920200 21267235 1 18336835268321755819 221490 88 18413389839363612216 2297311 6 18341059557635673156 23402539 116 18335697243310604687 23557571 272 18271811164198897316 23559900 14 18412257312053375416 26918003 58 18202562865050155946 2871803 45 18408317778923184594 3004659 81 18040995176098517286 335352 9 18409448094868544349 350125 39 18413389861023370320 4214541 1 18339643343572475832 5104073 3 18271802381306827600 5283173 99 18188758466952903413 573450 72 18115016391035827768 59755656 215 18336546014959033103 67856867 119 18187932837010674748 7364860 26 17979074117676616233 77779 3 18412826876224459216 9709674 26 18199189490467515198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 10.66 2.33 0.67 6.69 0.68 0 -5.03 0.65 -2.19 -0.11 0.18 0 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 821.308 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.4 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 29 1 -0.16 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 4 -0.53 5 0.09 6 0.08 7 0.05 8 0.03 9 0.47 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 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 1 5 6 7 9 10 rings 6 5 6 11 12 13 16 rings 6 8 14 15 17 18 19 rings 19 0 0 0 0 0 0 0 1 10