1150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 6 7 16 8 23 24 4 5 7 6 9 8 13 14 10 15 17 18 11 19 12 20 12 21 22 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 0.7303 -4.2684 -0.8691 0.3562 -2.1904 1.3435 -0.6068 -2.9781 0.7212 2.6829 2.0573 3.0213 -2.7801 -2.0655 -1.2499 1.2001 -3.1457 -2.3949 -0.0177 3.4342 2.3446 4.0533 -4.7264 -4.1242 -2.0393 1.0035 -0.5756 0.1343 0.0038 -0.8073 -1.9095 0.4059 1.4917 -0.4579 1.8559 0.8944 -0.7193 0.8797 -2.7785 -2.9128 -0.4748 1.12 2.2543 -1.2057 2.9014 1.1995 1.3091 1.8414 -0.1435 -0.2859 0.3323 0.1918 0.6488 -0.1066 0.1204 -0.6128 0.2903 -0.3122 0.0869 -0.2095 1.2279 1.2983 0.1329 -0.3376 -1.2435 -1.2062 0.5192 -0.5431 0.1611 -0.3637 -1.1435 0.2761 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000047E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.51 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410008823348135223 10608611 8 18265897036965570401 11031198 65 18408890611749016727 11471102 20 18410853218461370405 12654215 9 18336263448949514980 13380535 76 18410571811914141995 13922767 16 18411412904186886320 14325111 11 18410012182197033937 14911166 2 18340778069837312286 15279308 100 18337397148680497556 15775835 57 18411981377563163485 16945 1 18341908371927494418 18186145 218 18272662254728069617 20606313 2 18410853222592787877 21040471 1 18196095666857991656 21524375 3 18335133228469096307 23402655 69 18342732984511340653 23559900 14 18128554828787538756 25 1 18409448059728031925 2748010 2 18197229250382335362 3060560 45 18342734075010904527 528886 8 18412260661974554304 63268167 104 18342744009032688089 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.99 5.12 1.94 0.71 3.95 0.39 0.01 -2.48 -0.89 -0.47 0.01 0.16 -0.03 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 509.115 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 0.03 10 -0.15 11 -0.15 12 -0.15 15 0.15 16 0.27 19 0.15 2 -0.99 20 0.15 21 0.15 22 0.15 23 0.36 24 0.36 3 -0.18 5 0.18 6 -0.15 7 -0.3 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 1 3 4 6 7 rings 6 4 6 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1