547324 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 3 5 16 3 4 12 13 14 15 6 7 8 17 18 9 19 10 20 21 22 23 11 24 11 25 26 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 2.8203 0.4194 1.4586 -0.9776 3.7926 -1.6393 -1.6225 5.2134 -2.9457 -2.9288 -3.5904 0.5646 0.5767 1.3077 1.2985 2.9696 3.6468 3.6691 -1.1473 -1.1173 5.4199 5.3891 5.9307 -3.4606 -3.4308 -4.6074 -0.0089 -0.0231 -0.0211 -0.0088 0.0033 -1.2101 1.2058 0.0237 -1.1969 1.2189 0.0174 -0.9028 0.8452 -0.9054 0.862 -0.8263 0.8897 -0.8817 -2.163 2.1486 -0.8641 0.9104 0.0412 -2.1323 2.1644 0.0277 -0.3614 -0.9677 0.1624 -0.4454 0.722 -0.1907 -0.2112 0.1843 0.2979 0.2776 0.5322 -1.6089 -1.6215 0.795 0.7941 -0.9521 1.3505 1.3574 -0.367 -0.4036 -0.4229 -0.4342 1.011 0.4968 0.4606 0.9131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000859FC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.9825 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 12251169 10 18409168822250005876 124424 183 18060414711940263328 13024252 1 14562529570667556765 13214271 11 17988923370907250933 13897977 58 18410016567538277172 15219456 202 17917157095615716166 18186145 218 15267340739013152458 200 152 15213016063601144379 20279233 1 17775290456195041286 20645464 45 17917998273782485807 20645477 70 12974149767319812592 20711985 327 17167867469480701150 20828058 21 18413110563457422174 20828058 44 18407476661397211626 21119208 17 10735877270401349904 21650355 55 18337111262998986769 22485316 2 16081081576368016680 23402539 116 18272362092997371023 23403322 49 12396291548168648120 42 15 18408322160216964554 449060 50 18272370871599332852 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 221.39 8.63 1.15 0.83 11.69 0.01 -0.04 0.07 2.11 -1.23 0.03 0.08 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 437.58 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 8 7 3 6 12 4 2 9 13 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 -0.15 11 -0.15 16 0.36 19 0.15 2 0.14 20 0.15 24 0.15 25 0.15 26 0.15 3 0.27 4 -0.14 5 0.27 6 -0.15 7 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 1 donor 6 4 6 7 9 10 11 rings 11 0 0 0 0 0 0 0 1 1