2082 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 7 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 13 13 13 14 15 15 15 16 16 16 18 18 18 9 13 17 18 17 7 12 20 8 12 12 17 30 8 10 11 10 14 19 14 21 15 22 23 24 16 25 26 27 28 29 31 32 33 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 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 -4.1704 5.4796 4.4522 0.9632 1.541 3.2561 -0.1979 0.189 -2.4654 -1.5133 -0.7806 1.9731 -4.7579 -2.1078 -6.2362 -6.7446 4.3903 6.7297 -1.7722 1.0562 -0.5126 -4.5896 -4.1863 -2.8566 -6.831 -6.3998 -6.6289 -7.8066 -6.1995 3.3958 6.6813 7.5016 6.9868 -0.1302 0.9561 -0.9526 1.0304 -0.8579 0.772 0.3115 -0.8628 -0.403 0.5795 -1.8389 0.2905 0.6761 -1.5914 0.3778 1.0482 0.145 0.4497 1.5088 1.9445 -2.7655 1.7544 0.3225 -2.3491 0.7353 -0.7035 2.1353 0.827 0.6901 1.6898 0.2906 1.1945 -0.4791 -1.2041 0.1191 0.8414 -0.7801 0.2397 -0.2173 -0.6556 -0.0162 -0.7449 -1.036 0.2687 -0.2308 0.3007 -0.1041 0.5243 1.7922 0.3014 0.6016 -1.5328 -1.2025 0.7663 0.2101 1.166 0.1181 -0.3251 0.609 1.7346 1.9379 2.6714 -0.6324 1.683 0.3906 0.0837 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000082200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.3149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.589 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17603304877237628085 106641 1 18040721398362662249 10906281 52 18341625848978770316 11089746 13 17846492660209294697 117890 112 17560801034888959824 12236239 1 18060419097539735327 12670543 26 12319743544511159977 13533116 47 17916864621766174474 13540713 5 17825962699697359511 13914758 101 16200160846204165710 14251752 14 14333131836566506645 14251764 18 18336263526190309071 15048467 5 17632859715759328953 15295992 7 18270120244375211697 15716309 27 15791450439608813233 18222031 100 8286197223884180527 18769570 83 17346319276321487025 19141452 34 18336261331757757894 20281389 69 17846779585794974841 20621476 66 18272937128245347745 20645477 56 18113606902732972262 21267235 1 17821727196645461162 21637258 2 13479133527611345553 22224240 67 18259987081131931923 23402539 116 17561075934365679557 23536379 177 17060338517786554919 23559900 14 18263915704924079092 25147074 1 17970074550546787519 2838139 119 16989123154351858889 3009799 131 12967128298390333291 3545911 37 18186794786756804702 465052 167 16226053283727642459 5104073 3 18116145761112968816 59755656 520 18341891896602141895 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 347.6 15.65 1.34 1.13 3.31 0.39 -0.05 -7.28 -6.49 -0.63 -0.27 -1.31 -0.18 -1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 714.101 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 15 13 19 4 20 11 26 2 3 16 23 22 12 10 17 9 21 18 7 5 14 6 25 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.33 10 -0.15 11 -0.15 12 0.25 13 0.23 14 -0.15 17 0.78 18 0.28 19 0.15 2 -0.43 20 0.27 21 0.15 24 0.15 3 -0.57 30 0.37 4 0.03 5 -0.57 6 -0.49 7 -0.15 8 0.23 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 16 hydrophobe 1 3 acceptor 1 4 donor 1 6 donor 5 4 5 7 8 12 rings 6 7 8 9 10 11 14 rings 18 0 0 0 0 0 0 0 1 5