23831 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 16 8 8 8 8 7 7 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 1 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 3 4 5 14 15 32 33 8 9 12 10 11 13 10 16 17 11 18 19 20 21 22 23 14 24 25 15 26 27 28 29 30 31 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -4.1444 6.0081 -4.6669 -4.2149 -4.7603 -0.2225 2.6178 0.371 0.564 1.8307 2.0235 -1.6139 4.0086 -2.4567 4.6557 0.3118 -0.1377 0.1502 0.5227 1.8762 2.1928 2.5803 2.0771 -1.6858 -2.0269 4.0944 4.5814 -2.4305 -2.1464 4.643 4.1932 6.4034 -4.3706 -0.2686 -1.0395 -1.6675 -0.3762 0.8378 0.6096 0.3666 -0.6616 1.7407 -0.7651 1.6378 0.7079 0.2685 -0.3962 -0.9941 -0.7746 -1.5183 2.6818 1.7867 -0.8198 -1.718 2.4753 1.7445 0.6764 1.6754 0.2883 1.1319 -0.361 -1.3891 -1.0048 -1.9101 -1.8446 -2.4885 -0.0639 0.1025 0.5924 -1.5097 0.6459 0.2573 -0.225 -0.1752 -0.2498 0.28 0.2066 -0.179 0.2133 0.4378 -0.3332 -1.2661 0.2765 0.1323 -1.3466 1.3762 -0.1163 -0.231 1.2986 -1.2741 0.1338 1.3081 -0.1498 1.5317 0.1009 -1.4283 0.0399 -0.2734 0.1336 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005D1700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.2564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 9799686017921424602 10680689 15 17022621988062949797 11471102 20 18409164441657819916 12032990 46 18409450284647815112 12715332 25 18131068272521626902 13288520 33 18410577253969736076 13675066 3 18060416936664809337 13690532 89 18411419510004648036 13740256 8 18335425698366957986 13760787 5 18335424581817924956 13862211 1 18410851045445568174 14123238 8 10735873967444989554 14251731 8 17967530159974678159 14252887 29 17775012258642426238 15196674 1 18409732901742883273 15242439 84 18113330921293726455 17834072 33 17917429856425588160 17834072 8 18261105258381536749 17834076 25 16877664547846274587 17862501 102 17847061086219423752 18186145 218 18040428923827084681 187816 3 17385447600850717344 200 152 18272933825520634937 20374829 77 18260265239602475602 20645477 70 18335423499617807562 20871999 31 17313661555735334196 21267235 1 18410019835638994315 221490 88 18117566347036375347 23402539 116 18059851748991176861 23559900 14 18261106417579835248 26918003 58 18343023289755786209 2916195 48 8502363408981217958 42 15 18202848746753125824 4463277 17 18411421700691475400 465052 167 18412269445536518270 5104073 3 18342462581627789473 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 279.1 11.65 1.49 0.8 1.07 0.3 -0.15 -4.76 0.03 0.3 0.07 -0.66 -0.05 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 529.939 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 21 22 10 7 14 23 25 15 9 24 16 2 3 20 8 4 6 13 12 5 18 19 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 1.38 10 0.27 11 0.27 12 0.27 13 0.27 14 0.11 15 0.28 2 -0.68 3 -0.68 32 0.4 33 0.5 4 -0.65 5 -0.65 6 -0.81 7 -0.81 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 4 1 3 4 5 anion 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 1