@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444880 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 5.9867 -5.1175 1.1260 O.2 1 noname -0.2942 2 C1 5.6656 -4.0534 1.6390 C.2 1 noname 0.0867 3 C2 4.4886 -3.4214 1.2461 C.2 1 noname 0.0204 4 C3 6.4536 -3.5204 2.6201 C.2 1 noname 0.0722 5 C4 4.1035 -2.2303 1.9141 C.2 1 noname 0.0211 6 C5 3.6715 -3.9274 0.2101 C.2 1 noname -0.0078 7 C6 6.0726 -2.3893 3.2411 C.2 1 noname 0.0661 8 C7 7.7086 -4.1493 3.0001 C.3 1 noname 0.1225 9 C8 4.9245 -1.7493 2.9261 C.2 1 noname 0.0800 10 C9 2.9135 -1.5723 1.5381 C.2 1 noname -0.0086 11 C10 2.4905 -3.2633 -0.1568 C.2 1 noname -0.0317 12 O2 8.7735 -3.2053 3.1032 O.3 1 noname -0.1985 13 C11 7.6945 -4.8533 4.3702 C.3 1 noname 0.0945 14 O3 4.6405 -0.7372 3.5502 O.2 1 noname -0.2976 15 C12 2.1104 -2.0862 0.5071 C.2 1 noname -0.0309 16 C13 9.5975 -3.6003 4.0592 C.2 1 noname 0.1443 17 O4 6.8675 -4.2012 5.3272 O.3 1 noname -0.3893 18 C14 9.1585 -4.7392 4.8013 C.3 1 noname 0.0626 19 O5 10.6965 -3.0982 4.2193 O.2 1 noname -0.2525 20 H1 3.9365 -4.7823 -0.2808 H 1 noname 0.0630 21 H2 6.6515 -2.0083 3.9512 H 1 noname 0.0669 22 H3 8.0095 -4.8903 2.2572 H 1 noname 0.0690 23 H4 2.6275 -0.7142 2.0132 H 1 noname 0.0630 24 H5 1.9074 -3.6362 -0.9067 H 1 noname 0.0622 25 H6 7.3935 -5.8963 4.2692 H 1 noname 0.0637 26 H7 1.2514 -1.6042 0.2402 H 1 noname 0.0622 27 H8 6.8784 -4.6082 6.2193 H 1 noname 0.2105 28 H9 9.7205 -5.6222 4.4943 H 1 noname 0.0400 29 H10 9.2514 -4.5752 5.8753 H 1 noname 0.0400 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 6 20 1 12 7 9 1 13 7 21 1 14 8 12 1 15 8 13 1 16 8 22 1 17 9 14 2 18 10 15 2 19 10 23 1 20 11 15 1 21 11 24 1 22 12 16 1 23 13 17 1 24 13 18 1 25 13 25 1 26 15 26 1 27 16 19 2 28 16 18 1 29 17 27 1 30 18 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1