5281666 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 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 10 10 11 13 14 14 15 16 17 17 18 18 19 19 20 20 22 22 22 8 9 11 29 13 30 12 15 31 21 22 8 12 13 14 10 11 17 18 12 16 15 23 16 24 19 25 20 26 21 27 21 28 32 33 34 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 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 -0.3988 0.6033 -4.5289 -2.1744 -4.5944 5.8907 -2.4328 -1.7653 0.3492 1.801 -0.1707 -1.6442 -3.8286 -2.4905 -3.8843 -4.5517 2.4536 2.5236 3.8278 3.8978 4.55 6.5677 -1.9728 -5.6382 1.9041 2.028 4.3304 4.3972 -0.0001 -3.9264 -5.5434 6.5157 6.2087 7.6248 -0.8569 2.6896 1.6708 2.8072 -3.0753 -0.6351 0.4638 -0.7578 0.3099 0.0617 1.5496 1.7055 0.5039 -1.9495 -1.9139 -0.6895 -0.0148 -0.0961 -0.249 -0.3304 -0.4069 -0.787 -2.9046 -0.6599 0.1056 -0.0393 -0.3075 -0.4435 3.4511 2.4301 -2.8651 0.1278 -1.6644 -0.9616 0.0661 -0.0118 -0.1336 -0.0933 -0.0136 0.2645 -0.0335 0.0199 0.0716 0.1224 0.0143 -0.0416 -0.0802 0.0263 -0.02 -0.0731 1.353 -1.0606 1.4006 -1.0129 0.2177 -0.9823 0.0673 -0.1094 2.2836 -2.0269 2.3622 -1.9691 -0.0612 -0.1292 -0.05 -1.5825 -1.5309 -0.7569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050978200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18197755775171697090 10411042 1 18266460000547860927 10595046 47 18334017203345941790 10616163 171 18410292497385336323 11045977 3 18131343111858085968 11046707 91 18409447007519099123 11315181 36 18260831505655719308 11524674 6 16773794783945721382 11545043 162 18130786776117377242 11796584 16 18269838615038615062 12107183 9 17540525821914677090 12236239 1 17676489415460416010 12390115 104 17984708814132112737 12553582 1 18334850645506926603 12788726 201 18188206481549789936 13140716 1 18339923822549433737 13288520 33 18411420626638317719 13540713 4 18194104434553288921 13740256 8 18411139181441456970 13782708 43 17775004570804356798 14386348 63 17917994958178574510 15042514 8 18410014351667240859 15196674 1 18410574032433352465 15537594 2 18114184107509068211 16752209 62 18261383455923849019 16945 1 18410008806774940273 17138139 8 17532644840031115610 17492 89 17908140233228585927 17804303 29 18413103978924709561 18186145 218 12324235044904434421 18681886 176 18335421305517162862 18927931 339 18412829092454367327 19141452 34 17774722060497811047 200 152 16660362563164641612 20028762 73 17985265420577476863 21033648 29 17274808143419596658 21065201 7 18341326700359349058 21267235 1 18336551603191331587 2297311 6 18413113857280730062 23175994 123 17132112429487958816 23366157 5 17897725606975580277 23402539 116 18408882932268532654 23557571 272 18201441320694189276 23559900 14 18342172254839661768 26918003 58 16988844981777516018 3004659 81 18114178674327835638 335352 9 18410008845793402885 34797466 226 18130518500566892180 4214541 1 18411136922315072012 474 4 17024041535026791156 5104073 3 18341612663197219441 559249 180 18261670389598478698 59755656 215 18340488850934937862 602551 16 18412539916690829194 67856867 119 18188777266272716796 6823239 73 18343294886498094816 7495541 125 18131631206043810504 7970288 3 18266739262836445967 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 12.23 2.35 0.94 11.49 0.41 0.11 -5.65 -1.39 -3.81 -0.09 1.25 -0.08 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 928.805 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.03 11 0.09 12 0.47 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 31 0.45 4 -0.57 5 -0.53 6 -0.36 7 0.09 8 0.08 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 1 7 8 9 11 12 rings 6 10 17 18 19 20 21 rings 6 7 8 13 14 15 16 rings 22 0 0 0 0 0 0 0 1 24