@MOLECULE 76965957 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.2344 0.5662 -0.0844 O.3 1 noname 0.0000 2 O2 3.0378 1.8472 -3.0638 O.3 1 noname 0.0000 3 O3 0.5933 -0.8094 2.4715 O.3 1 noname 0.0000 4 N1 -0.1425 -2.6156 -4.0636 N.3 1 noname 0.0000 5 C1 1.0344 -0.5555 -2.2413 C.3 1 noname 0.0000 6 C2 1.9355 -1.1518 -3.3825 C.3 1 noname 0.0000 7 C3 1.3619 -2.6122 -3.6545 C.3 1 noname 0.0000 8 C4 1.5147 0.7406 -1.5044 C.3 1 noname 0.0000 9 C5 -0.4653 -0.4054 -2.7073 C.3 1 noname 0.0000 10 C6 1.1544 -1.4700 -1.0860 C.2 1 noname 0.0000 11 C7 -0.8557 -1.2597 -3.9431 C.3 1 noname 0.0000 12 C8 3.4780 -1.1073 -3.0821 C.3 1 noname 0.0000 13 C9 1.6953 -3.5505 -2.4026 C.3 1 noname 0.0000 14 C10 2.9914 1.1166 -1.8373 C.3 1 noname 0.0000 15 C11 3.9264 -0.1112 -1.9723 C.3 1 noname 0.0000 16 C12 1.3225 -2.8679 -1.1276 C.2 1 noname 0.0000 17 C13 1.0566 -0.7735 0.1013 C.2 1 noname 0.0000 18 C14 -0.2679 -3.0539 -5.5089 C.3 1 noname 0.0000 19 C15 -1.0064 -3.6013 -3.2796 C.3 1 noname 0.0000 20 C16 1.1646 -3.5748 0.0805 C.2 1 noname 0.0000 21 C17 0.8068 -1.4730 1.3091 C.2 1 noname 0.0000 22 C18 0.8663 -2.8984 1.2816 C.2 1 noname 0.0000 23 C19 -0.8117 -0.5947 2.6637 C.3 1 noname 0.0000 24 H1 1.7882 -0.5235 -4.2791 H 1 noname 0.0000 25 H2 1.9995 -3.0037 -4.4552 H 1 noname 0.0000 26 H3 0.9161 1.6116 -1.7840 H 1 noname 0.0000 27 H4 -1.1628 -0.6203 -1.8868 H 1 noname 0.0000 28 H5 -0.6805 0.6312 -3.0014 H 1 noname 0.0000 29 H6 -1.9438 -1.3679 -3.9184 H 1 noname 0.0000 30 H7 -0.6843 -0.6416 -4.8279 H 1 noname 0.0000 31 H8 3.8554 -2.0887 -2.7951 H 1 noname 0.0000 32 H9 4.0037 -0.8633 -4.0092 H 1 noname 0.0000 33 H10 1.0953 -4.4618 -2.3903 H 1 noname 0.0000 34 H11 2.7169 -3.9445 -2.4066 H 1 noname 0.0000 35 H12 3.3721 1.7795 -1.0576 H 1 noname 0.0000 36 H13 3.9701 -0.6279 -1.0091 H 1 noname 0.0000 37 H14 4.9387 0.2299 -2.2010 H 1 noname 0.0000 38 H15 -1.3110 -3.0528 -5.8316 H 1 noname 0.0000 39 H16 0.1228 -4.0702 -5.6347 H 1 noname 0.0000 40 H17 0.3014 -2.4109 -6.1883 H 1 noname 0.0000 41 H18 -2.0734 -3.5799 -3.5307 H 1 noname 0.0000 42 H19 -0.8987 -3.3832 -2.2047 H 1 noname 0.0000 43 H20 -0.6416 -4.6258 -3.4613 H 1 noname 0.0000 44 H21 1.1992 -4.6003 0.0820 H 1 noname 0.0000 45 H22 2.5061 2.6658 -2.9767 H 1 noname 0.0000 46 H23 0.6897 -3.4358 2.1330 H 1 noname 0.0000 47 H24 -0.9730 -0.0608 3.6002 H 1 noname 0.0000 48 H25 -1.3244 -1.5559 2.7005 H 1 noname 0.0000 49 H26 -1.2056 -0.0043 1.8364 H 1 noname 0.0000 @BOND 1 1 8 1 2 1 17 1 3 14 2 1 4 2 45 1 5 3 21 1 6 3 23 1 7 4 7 1 8 4 11 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 8 1 13 5 9 1 14 5 10 1 15 6 7 1 16 6 12 1 17 6 24 1 18 7 13 1 19 7 25 1 20 8 14 1 21 8 26 1 22 9 11 1 23 9 27 1 24 9 28 1 25 10 16 2 26 10 17 1 27 11 29 1 28 11 30 1 29 12 15 1 30 12 31 1 31 12 32 1 32 13 16 1 33 13 33 1 34 13 34 1 35 14 15 1 36 14 35 1 37 15 36 1 38 15 37 1 39 16 20 1 40 17 21 2 41 18 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 19 43 1 47 20 22 2 48 20 44 1 49 21 22 1 50 22 46 1 51 23 47 1 52 23 48 1 53 23 49 1 @SUBSTRUCTURE 1 noname 1