3025961 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 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 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 2 3 4 8 6 14 7 16 9 10 15 7 17 18 19 20 21 11 22 12 23 13 24 13 25 26 15 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 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 2.3837 3.7339 1.73 4.4534 -2.3204 2.3507 3.741 4.466 -2.9993 -3.0322 -4.3901 -4.4231 -5.102 0.3037 -0.8954 5.5381 1.7863 4.2682 5.0953 5.0958 3.7686 -2.4585 -2.5175 -4.9189 -4.9776 -6.185 0.8386 0.7743 -0.3258 -0.3932 -0.0196 -1.5444 -1.5704 2.0563 0.4344 -0.3691 0.5391 -0.2646 0.1895 -0.2179 -0.1273 -0.4008 -2.458 -2.5062 1.9884 2.2868 2.8886 0.7105 -0.7248 0.8927 -0.5367 0.271 0.1439 0.133 -0.054 -0.0652 -0.0041 -0.2611 -0.2654 0.3509 -1.1348 1.1433 -1.1181 1.16 0.0292 -0.0362 -0.0214 -0.0663 -0.4165 -0.4244 1.244 -0.5142 0.492 -2.037 2.0327 -1.9985 2.0533 0.0423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E2C2900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 17967535670950572811 10912923 1 17632858624853531443 11287383 113 18335421287556747395 11471102 20 18341894091435398796 12236239 1 17275385391203120567 13081056 2 18334011683405910436 13167823 11 17988922267011225623 13631057 29 17771050885561954815 13675066 3 18040719181595060719 13760787 5 18060701680106240429 13955234 65 18341891879744019874 14386348 63 18040720255437124507 15242439 84 18040716930932126791 15375358 24 18113899368399286699 15961568 22 16733554930718017108 17834072 33 18060134375267114183 17844677 252 18410860932191199901 18186145 218 18114467772934722250 19026448 4 18113618975764831987 19433438 28 17967813833985271845 19489759 90 16805318895042338617 200 152 18130784534455307923 20279233 1 18040720255421495219 204376 136 18342739645425439359 20645477 56 18186517734931757685 20645477 70 18340767044445825454 21033648 29 18334844022578042337 21065201 7 16877942706955323579 22646028 1 17203605969517787519 22854114 59 18333732428911278994 2297311 6 17313115111704922751 23048698 100 18131354098252332762 23402539 116 15357693107025931119 23402655 69 18131068255668253046 23532345 1 18412262844002550362 23557571 272 17313386669280328991 23559900 14 17386007209119557282 26918003 58 18408042900810343723 29717793 49 17203331074415228372 300161 21 17274815848495933993 3268164 11 16660636367641271215 3545911 37 18408889559365984446 449060 50 18408887373069479228 474 4 18200308965441055488 5104073 3 18041277664999032633 522135 26 18272370854488100358 5281201 14 18337675217795589548 542803 24 17418377991087246737 543368 44 17274537758069965321 573450 72 16128371524324011271 633830 44 17917444081214873967 77779 3 18412265025677229079 90127 26 18335423430787697413 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 303.71 12.12 1.37 0.98 2.89 0.18 -0.01 1.92 -0.37 -2.41 -0.01 1.22 0.03 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 650.73 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.07 15 -0.07 16 0.15 17 0.15 18 0.15 2 0.17 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.38 4 -0.15 5 0.07 6 -0.15 7 -0.15 8 0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 6 1 2 3 4 6 7 rings 6 5 9 10 11 12 13 rings 15 0 0 0 0 0 0 0 1 1