5901 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 8 8 8 8 8 8 7 7 7 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 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 12 13 11 24 10 25 14 26 15 17 8 13 15 16 15 17 27 11 12 19 13 18 14 20 21 22 23 17 28 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 12 19 1 1 11 2 13 10 18 2 1 12 1 10 14 20 1 1 13 1 7 11 21 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 -1.3345 -1.2511 -3.407 -2.2568 1.599 4.444 0.7332 0.9505 3.0542 -2.7813 -1.357 -2.5775 -0.6389 -2.4532 1.7777 2.1521 3.3466 -0.9778 -3.4068 -3.3581 -0.68 -1.5965 -3.3642 -0.3057 -2.9243 -2.1876 3.8274 2.3504 -0.5335 2.357 1.5266 -3.0778 2.3558 -1.0834 0.246 -1.0647 0.6929 0.565 0.9799 -0.7106 0.6024 -1.9567 1.1747 -1.4736 -0.5999 0.4093 0.4485 -0.8567 1.4138 -1.8981 -2.1145 2.5635 1.5676 -3.8599 1.3463 -2.5208 1.025 -1.0956 0.3539 0.2879 0.6979 -0.4275 0.2626 -0.0813 0.144 -0.4954 -0.7982 0.3106 0.486 -0.5558 0.3883 -0.2998 -0.2024 -1.6548 -1.3842 1.0659 1.2223 -1.2339 -1.1415 -1.1901 1.1961 -0.2858 0.2292 -0.5769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000170D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.1261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411694409065058512 11132069 177 18412541016165384218 12138202 97 18115013096373957535 12500047 106 18336824199895316727 12932764 1 17895184485310881496 12969540 114 17969481746676560125 13024252 1 16008757879305139409 14115302 16 18337121076635560380 14965852 173 18412545426722120711 15219456 202 18411979191161162984 15375462 6 18194680603740450420 15775835 57 18189057512165716963 16945 1 18263910082015089233 200 152 17703782600595881671 20201158 50 18340486664590381262 20645476 183 16443349732750325457 21501502 16 18410012182023012548 221490 88 18268153226620966994 22802520 49 18409727395731940369 2334 1 18193836174330637275 23388829 49 17762053650672868997 23402539 116 17385441008112782718 23559900 14 18270109231588434600 25 1 18122058706934753109 2748010 2 18265888245056440319 2871803 45 18264761233006964311 5493415 88 18342737442460306594 6333449 129 18335417946272514719 69090 78 18410570648531541935 74978 22 18341894090876411729 81228 2 18115584997503408273 8809292 202 18410013221537168434 93112 12 18411979165306716197 9709674 26 18341609381926782487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.69 6.06 2.53 0.85 3.65 0.52 0.04 1.46 0.48 -1.23 0.09 -0.24 -0.17 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 630.547 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 14 12 3 5 8 10 9 6 13 11 4 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.58 14 0.28 15 0.69 16 0.39 17 0.63 2 -0.68 24 0.4 25 0.4 26 0.4 27 0.37 28 0.06 3 -0.68 4 -0.68 5 -0.57 6 -0.57 7 -0.3 8 -0.51 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 5 1 10 11 12 13 rings 6 7 8 9 15 16 17 rings 17 4 4 0 0 0 0 0 1 3