@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443931 46 51 1 SMALL USER_CHARGES @ATOM 1 O1 11.1828 -6.9790 0.6093 O.3 1 noname -0.3598 2 C1 12.0298 -5.9199 0.5363 C.2 1 noname 0.0606 3 C2 9.9357 -6.4539 0.5093 C.2 1 noname 0.0986 4 C3 13.4288 -5.8698 0.5833 C.2 1 noname 0.0953 5 C4 11.3297 -4.7258 0.3903 C.2 1 noname 0.1149 6 C5 9.9887 -5.0698 0.3714 C.2 1 noname 0.1003 7 C6 8.6896 -7.0949 0.5223 C.2 1 noname 0.0318 8 N1 14.0188 -4.6447 0.4894 N.2 1 noname -0.2068 9 N2 14.1208 -7.0268 0.7334 N.3 1 noname 0.0155 10 N3 11.9537 -3.5297 0.2964 N.2 1 noname -0.2097 11 N4 8.8656 -4.3268 0.2524 N.2 1 noname -0.2097 12 C7 7.5005 -6.3308 0.3944 C.2 1 noname 0.0131 13 C8 13.3107 -3.4907 0.3464 C.2 1 noname 0.0652 14 C9 15.4708 -7.1628 0.8064 C.2 1 noname -0.0392 15 C10 7.6425 -4.9227 0.2604 C.2 1 noname 0.0190 16 C11 6.2144 -6.9518 0.3974 C.2 1 noname -0.0388 17 C12 15.9827 -8.1098 1.7135 C.2 1 noname -0.0588 18 C13 16.3687 -6.4467 -0.0135 C.2 1 noname -0.0588 19 C14 5.1514 -6.4277 -0.3835 C.2 1 noname -0.0003 20 C15 5.9614 -8.1108 1.1815 C.2 1 noname -0.0419 21 C16 17.3677 -8.3198 1.8206 C.2 1 noname -0.0665 22 C17 17.7548 -6.6557 0.0945 C.2 1 noname -0.0665 23 C18 3.8973 -7.0557 -0.3634 C.2 1 noname 0.0355 24 C19 4.6963 -8.7317 1.1925 C.2 1 noname -0.0132 25 C20 18.2637 -7.5917 1.0146 C.2 1 noname -0.0794 26 O2 2.7792 -6.7176 -1.0284 O.3 1 noname -0.2447 27 C21 3.6742 -8.1837 0.4085 C.2 1 noname 0.0353 28 C22 19.7108 -7.8227 1.1416 C.3 1 noname -0.0062 29 C23 1.7881 -7.6886 -0.6544 C.3 1 noname 0.1587 30 O3 2.4051 -8.6026 0.2666 O.3 1 noname -0.2449 31 H1 8.6576 -8.1109 0.6114 H 1 noname 0.0658 32 H2 13.5947 -7.8348 0.8454 H 1 noname 0.1358 33 H3 13.7986 -2.5976 0.2784 H 1 noname 0.1062 34 H4 6.8184 -4.3267 0.1785 H 1 noname 0.0846 35 H5 15.3467 -8.6478 2.3036 H 1 noname 0.0639 36 H6 16.0177 -5.7747 -0.6964 H 1 noname 0.0639 37 H7 5.2813 -5.6046 -0.9735 H 1 noname 0.0657 38 H8 6.6974 -8.5107 1.7656 H 1 noname 0.0630 39 H9 17.7237 -9.0057 2.4876 H 1 noname 0.0625 40 H10 18.3907 -6.1256 -0.5024 H 1 noname 0.0625 41 H11 4.5262 -9.5617 1.7616 H 1 noname 0.0651 42 H12 20.2737 -7.1856 0.4566 H 1 noname 0.0279 43 H13 20.0277 -7.6036 2.1617 H 1 noname 0.0279 44 H14 19.9357 -8.8657 0.9137 H 1 noname 0.0279 45 H15 1.4430 -8.2266 -1.5384 H 1 noname 0.0892 46 H16 0.9430 -7.1916 -0.1753 H 1 noname 0.0892 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 31 1 14 8 13 2 15 9 14 1 16 9 32 1 17 10 13 1 18 11 15 2 19 12 16 1 20 12 15 1 21 13 33 1 22 14 17 2 23 14 18 1 24 15 34 1 25 16 19 2 26 16 20 1 27 17 21 1 28 17 35 1 29 18 22 2 30 18 36 1 31 19 23 1 32 19 37 1 33 20 24 2 34 20 38 1 35 21 25 2 36 21 39 1 37 22 25 1 38 22 40 1 39 23 26 1 40 23 27 2 41 24 27 1 42 24 41 1 43 25 28 1 44 26 29 1 45 27 30 1 46 28 42 1 47 28 43 1 48 28 44 1 49 29 30 1 50 29 45 1 51 29 46 1 @SUBSTRUCTURE 1 noname 1