@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441666 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 0.5228 -8.5639 -2.5288 O.3 1 noname -0.2443 2 C1 1.3258 -8.2558 -1.4947 C.2 1 noname 0.0310 3 C2 -0.6852 -7.8148 -2.3248 C.3 1 noname 0.1587 4 C3 0.7017 -7.3448 -0.6567 C.2 1 noname 0.0055 5 C4 2.6158 -8.7298 -1.2167 C.2 1 noname -0.0105 6 O2 -0.5192 -7.0397 -1.1267 O.3 1 noname -0.2494 7 C5 1.3417 -6.8677 0.4963 C.2 1 noname -0.0176 8 C6 3.2798 -8.2767 -0.0516 C.2 1 noname -0.0219 9 C7 2.6367 -7.3367 0.7914 C.2 1 noname -0.0511 10 N1 4.5368 -8.7197 0.2444 N.3 1 noname -0.0071 11 C8 4.9748 -9.9857 0.4764 C.2 1 noname -0.0047 12 C9 5.6038 -7.9067 0.3344 C.2 1 noname -0.0445 13 N2 6.3078 -9.9586 0.6865 N.2 1 noname -0.2077 14 C10 4.2217 -11.1847 0.5454 C.2 1 noname 0.0299 15 C11 6.7158 -8.6866 0.6035 C.2 1 noname 0.0339 16 N3 2.8696 -11.1616 0.4035 N.2 1 noname -0.2399 17 C12 4.8387 -12.4317 0.7785 C.2 1 noname -0.0136 18 C13 8.0928 -8.2126 0.7615 C.3 1 noname 0.0867 19 C14 2.0735 -12.2577 0.4615 C.2 1 noname 0.0052 20 C15 4.0516 -13.5927 0.8475 C.2 1 noname -0.0367 21 O3 8.1757 -7.2925 1.8436 O.3 1 noname -0.3899 22 C16 2.6595 -13.5136 0.6876 C.2 1 noname -0.0325 23 C17 0.6254 -12.1146 0.2866 C.3 1 noname 0.0320 24 H1 -0.8622 -7.1538 -3.1748 H 1 noname 0.0892 25 H2 -1.5293 -8.4968 -2.2107 H 1 noname 0.0892 26 H3 3.0628 -9.3988 -1.8446 H 1 noname 0.0671 27 H4 0.8776 -6.1956 1.1084 H 1 noname 0.0651 28 H5 3.1107 -6.9986 1.6294 H 1 noname 0.0643 29 H6 5.6067 -6.8936 0.2085 H 1 noname 0.0816 30 H7 5.8507 -12.5027 0.8965 H 1 noname 0.0646 31 H8 8.4157 -7.7215 -0.1564 H 1 noname 0.0631 32 H9 8.7488 -9.0606 0.9625 H 1 noname 0.0631 33 H10 4.4925 -14.4967 1.0146 H 1 noname 0.0624 34 H11 9.0757 -6.9405 2.0067 H 1 noname 0.2105 35 H12 2.0844 -14.3556 0.7366 H 1 noname 0.0641 36 H13 0.3714 -11.0665 0.1196 H 1 noname 0.0295 37 H14 0.2983 -12.6986 -0.5743 H 1 noname 0.0295 38 H15 0.1084 -12.4665 1.1796 H 1 noname 0.0295 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 24 1 7 3 25 1 8 4 7 1 9 4 6 1 10 5 8 2 11 5 26 1 12 7 9 2 13 7 27 1 14 8 10 1 15 8 9 1 16 9 28 1 17 10 11 1 18 10 12 1 19 11 13 2 20 11 14 1 21 12 15 2 22 12 29 1 23 13 15 1 24 14 16 2 25 14 17 1 26 15 18 1 27 16 19 1 28 17 20 2 29 17 30 1 30 18 21 1 31 18 31 1 32 18 32 1 33 19 22 2 34 19 23 1 35 20 22 1 36 20 33 1 37 21 34 1 38 22 35 1 39 23 36 1 40 23 37 1 41 23 38 1 @SUBSTRUCTURE 1 noname 1