5946926 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 16 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 14 16 5 7 6 8 15 16 6 10 11 8 22 23 24 25 10 12 13 26 12 27 28 17 29 15 18 19 17 30 20 31 21 32 21 33 34 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 13 9 29 17 30 16 2 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 2.8778 -4.3404 -5.8069 2.734 -3.7286 -4.4398 -5.7362 -6.3657 -1.6542 -2.3344 -3.7593 -2.3657 -0.2009 4.3615 4.082 2.0357 0.6035 5.6781 5.1601 6.7264 6.4731 -5.8548 -6.1993 -6.2103 -7.4432 -1.8199 -4.3053 -1.8504 0.2453 0.1629 5.8833 4.9735 7.7529 7.3014 -1.7235 -1.7354 0.6965 0.7776 -0.5222 0.6583 -1.5931 -0.6064 0.7081 -0.5001 1.8681 1.8912 0.7358 -0.8758 0.4554 -0.2857 -0.3369 -1.3544 1.3368 -0.4613 0.8671 -1.2717 -2.5787 -0.9059 -0.5354 -1.4375 2.7926 2.8414 1.7079 -1.3023 -2.3903 2.3766 -0.8113 1.5472 -0.4227 0.307 -0.1896 0.1902 0.129 -0.1006 0.5851 -0.3789 0.0222 0.1756 -0.2404 -0.18 0.0782 -0.1925 0.1309 -0.0816 -0.1161 -0.2909 0.3636 -0.0558 0.2674 1.6273 0.4765 -1.4228 -0.2005 0.3675 -0.4072 -0.2986 0.2787 -0.3504 -0.5427 0.6166 -0.1268 0.4468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005ABE2E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341040913794688224 10595046 47 18335422348719689488 10638233 991 15338834309208156040 10835480 77 18339636755087758949 10968037 39 18408322194629294591 11287383 113 18411982460105820960 11315181 36 18202003235855735649 11524674 6 16630526254388563823 11719270 70 18271802394313847006 12091667 2 16805324379615537245 12107183 9 17544754530365125320 12166972 35 18335143102931829964 12236239 1 17748543731847531416 12516196 113 18201999936508618368 12616971 3 16988835099231990652 12730499 353 18131071537551073606 13288520 33 18409730669188031877 13402501 40 18412545422501285890 13533116 47 13614253542683807292 13668630 136 14851609864416486618 1420 363 18412829087868950534 14251718 22 18408885131201980784 14251732 16 18410855486240934952 14251764 18 18060142042453488137 14341114 176 18413111662563062724 14461889 52 18410288151632495682 14933364 13 18412827984410631968 15183329 4 18334011666463457330 15196674 1 18411700959164082156 15537594 2 16917062248487541574 15716309 27 18060137643784692695 15927050 60 17480296108249146396 17844677 252 18412832369467038520 18222031 100 17167864162614462836 18927931 339 18335426768483721223 19489759 90 17894349969139333081 200 152 18060417997447832993 20645477 70 18130228143260183622 21054139 6 17676487275960652378 21150785 3 17822018627298283702 21236236 1 18341333310572688193 21267235 1 18410580586516185101 21315763 129 18335983095434392588 21623969 137 17847065471486840246 2297311 6 18412831265517856237 23035841 295 18334857212348203395 23081809 10 17458067032598530468 23402539 116 18187080667800248879 23536379 177 18410855443259568192 23559900 14 18337666520687625801 23569943 247 17388813081595699634 239999 70 18272656714943308462 29717793 49 13551186668010891114 3004659 81 18333450933087440432 329604 57 18201722847147321272 335352 9 18408318888111294325 34797466 226 17703516562481050612 3545911 37 18412544301741505972 4073 2 18114187458063723810 4214541 1 18410293575511584021 4325135 7 18410575102085651964 474229 33 18342176673949689294 5104073 3 18342736261381081160 542803 24 14117798020426557192 59755656 215 18408605838180004470 59755656 520 17385720322278644307 67856867 119 18115030825904620692 7495541 125 17989484151902213928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.3 18.96 1.8 0.67 4.06 0.02 0 -2.55 0.36 -0.74 -0.02 -0.04 -0.04 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.535 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 9 7 6 4 2 10 8 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.18 14 0.04 15 0.23 16 0.33 17 -0.11 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 0.08 6 0.08 7 0.28 8 0.28 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 14 15 16 rings 6 14 15 18 19 20 21 rings 6 2 3 5 6 7 8 rings 6 5 6 9 10 11 12 rings 21 0 0 0 1 1 0 0 1 1