@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442317 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 8.1540 -10.4420 -1.0495 O.2 1 noname -0.2585 2 C1 9.0730 -9.6029 -0.9504 C.2 1 noname 0.0914 3 O2 10.3029 -10.0909 -1.2364 O.3 1 noname -0.2183 4 C2 8.8499 -8.2149 -0.7254 C.2 1 noname 0.0296 5 C3 7.6229 -7.6229 -0.2923 C.2 1 noname 0.0278 6 C4 9.9349 -7.3679 -1.0613 C.2 1 noname 0.0285 7 C5 7.5079 -6.2069 -0.4273 C.2 1 noname 0.0547 8 C6 6.4959 -8.2688 0.2956 C.2 1 noname -0.0096 9 C7 9.7938 -5.9659 -1.1043 C.2 1 noname 0.0350 10 N1 8.5698 -5.4658 -0.8142 N.2 1 noname -0.2163 11 C8 6.3139 -5.5148 -0.1452 C.2 1 noname 0.0012 12 C9 5.3069 -7.5808 0.5787 C.2 1 noname -0.0807 13 C10 6.2769 -9.5538 0.7907 C.2 1 noname -0.0306 14 C11 10.8438 -5.0698 -1.4672 C.2 1 noname -0.0300 15 C12 5.1939 -6.2038 0.3387 C.2 1 noname -0.0265 16 N2 4.3979 -8.4077 1.1337 N.3 1 noname -0.0695 17 C13 4.9789 -9.6108 1.2807 C.2 1 noname -0.1061 18 C14 10.5427 -3.7268 -1.8042 C.2 1 noname -0.0339 19 C15 12.2047 -5.4628 -1.4962 C.2 1 noname -0.0339 20 C16 3.0738 -8.0817 1.5537 C.3 1 noname -0.0637 21 C17 11.5537 -2.8198 -2.1641 C.2 1 noname -0.0533 22 C18 13.2187 -4.5577 -1.8541 C.2 1 noname -0.0533 23 C19 2.1488 -7.8466 0.3508 C.3 1 noname -0.0490 24 C20 12.8926 -3.2347 -2.1901 C.2 1 noname -0.0516 25 H1 10.3069 -11.0499 -1.4343 H 1 noname 0.2216 26 H2 10.8258 -7.7798 -1.3413 H 1 noname 0.0654 27 H3 6.2648 -4.5038 -0.2762 H 1 noname 0.0646 28 H4 6.9458 -10.3177 0.8477 H 1 noname 0.0643 29 H5 4.3318 -5.7028 0.5567 H 1 noname 0.0643 30 H6 4.5468 -10.4307 1.7077 H 1 noname 0.0791 31 H7 9.5767 -3.3968 -1.7971 H 1 noname 0.0629 32 H8 12.4797 -6.4117 -1.2462 H 1 noname 0.0629 33 H9 2.6528 -8.8956 2.1468 H 1 noname 0.0469 34 H10 3.0948 -7.1847 2.1757 H 1 noname 0.0469 35 H11 11.3126 -1.8578 -2.4071 H 1 noname 0.0622 36 H12 14.1926 -4.8617 -1.8671 H 1 noname 0.0622 37 H13 1.1408 -7.6336 0.7078 H 1 noname 0.0246 38 H14 2.5018 -7.0026 -0.2401 H 1 noname 0.0246 39 H15 2.1258 -8.7406 -0.2731 H 1 noname 0.0246 40 H16 13.6285 -2.5767 -2.4501 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 25 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 2 9 6 9 1 10 6 26 1 11 7 10 1 12 7 11 2 13 8 12 1 14 8 13 1 15 9 14 1 16 9 10 2 17 11 15 1 18 11 27 1 19 12 16 1 20 12 15 2 21 13 17 2 22 13 28 1 23 14 18 2 24 14 19 1 25 15 29 1 26 16 20 1 27 16 17 1 28 17 30 1 29 18 21 1 30 18 31 1 31 19 22 2 32 19 32 1 33 20 23 1 34 20 33 1 35 20 34 1 36 21 24 2 37 21 35 1 38 22 24 1 39 22 36 1 40 23 37 1 41 23 38 1 42 23 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1