44120504 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 7 7 7 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 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 13 13 13 14 15 15 15 16 16 17 17 18 19 6 8 12 4 12 27 14 18 19 7 9 11 20 21 10 12 10 22 23 24 25 26 14 16 17 15 28 29 30 18 31 19 32 33 34 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 4 -1 3 14 15 13 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 -3.821 -0.9422 -0.1104 1.1702 6.1633 -4.9571 -6.4029 -2.5051 -4.3449 -2.9245 -7.0769 -1.1189 3.5231 2.1161 1.8861 4.5509 3.8139 5.8421 5.1381 -6.8968 -6.5861 -4.8861 -2.2656 -6.6319 -8.144 -6.9761 -0.288 1.5355 1.1367 2.7828 4.3801 3.0461 6.6786 5.4179 1.1902 1.848 -0.2818 0.1507 0.6809 -0.0762 0.2245 0.1148 -1.2906 -1.1799 0.2698 0.6467 -0.2373 -0.7255 -2.2119 -1.0639 1.0479 -0.5619 1.4554 -0.5455 1.176 -2.2164 -2.0236 1.0468 0.4873 -0.6877 -1.2685 -2.6494 -2.3744 -2.7408 -2.0627 1.7249 -1.1637 2.4478 0.3999 0.4386 0.0719 0.0999 -0.085 0.2054 0.2861 0.1904 -0.0143 -0.023 -1.0882 0.2524 -0.0771 -0.0704 -0.2625 0.3632 -0.5213 0.3395 -0.5055 0.8921 0.8003 -0.1623 -0.1809 -1.7187 -0.9783 -1.6101 -0.0642 0.6765 -1.0433 -0.5917 0.748 -0.88 0.6795 -0.8434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A139B800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16845573110878551971 10595046 47 18409731767897819466 10906281 52 18271545138514611563 10968037 39 18413108368829412471 11315181 36 18272374196025404473 11646440 116 12973604421877901999 11719270 70 18412820262070515946 12107183 9 17617378385855316160 12236239 1 18261111889273081695 12516196 113 17561362885657846681 12616971 3 12035738630337172171 12815109 37 18410856560035506435 12916748 109 15267346206406378250 13167372 99 18336548218166434008 13533116 47 16805876304430004730 14123256 10 18343301474434282413 14251752 14 18040990718476488341 14251764 18 18202005430847534107 14251764 46 18410291406373426675 14528608 73 18341334474112998116 15048467 5 18113616785885379733 167882 2 17753060671781480868 17834072 33 18413389847325688873 17834076 25 18341895190683288987 18006028 8 17989203746636240329 19489759 90 15502373422339792461 200 152 18412825784996837024 20157964 124 18260831497181926650 20281389 69 18113335302076368677 21150785 3 15913325818668999241 21236236 1 18341613660447666137 21267235 1 18411427193363731906 220451 1 10881404235549594553 22224240 67 16845565422628408382 23402539 116 18334292084762122710 23536379 177 17748825211483238777 23559900 14 18270111439813788569 26918003 58 18041002851279038843 29717793 49 18272655627857269846 300161 21 18261108582443695371 3004659 81 18334296440180707778 34797466 226 16916792911252302824 3545911 37 18410857650566757519 4073 2 17822299027942820546 4214541 1 18410294679302374393 42630746 31 18342179938837003814 4325135 7 18411419509883387460 4340502 62 17240204326318624707 4463277 17 18410575089427720105 474229 33 18412546530914305358 5104073 3 18411140212502621322 5283173 99 18041552530158601269 542803 24 18260550026057000202 5486654 2 18343587360527126430 59755656 215 18271252629893960246 59755656 520 17458060490789073418 67856867 119 18262523726664975420 7495541 125 18060135475068821136 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 374.05 17.9 1.61 0.75 5.26 0.21 -0.07 -1.91 -1.89 -0.84 -0.05 0.39 -0.06 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 772.478 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 13 10 11 8 6 9 2 4 5 3 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 10 -0.15 12 0.71 13 0.09 14 0.3 15 0.06 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.57 22 0.15 23 0.15 27 0.37 3 -0.37 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.51 5 -0.62 6 -0.14 7 0.18 8 -0.05 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 11 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 1 6 8 9 10 rings 6 5 13 16 17 18 19 rings 19 0 0 0 1 1 0 0 1 8