@MOLECULE 71587519 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.1039 -1.7505 1.1795 O.3 1 noname 0.0000 2 O2 2.6886 3.6433 -1.6175 O.2 1 noname 0.0000 3 O3 -3.6383 -5.7007 2.8162 O.3 1 noname 0.0000 4 O4 3.5213 -8.2662 -0.0884 O.2 1 noname 0.0000 5 N1 0.3729 -3.8128 2.1897 N.3 1 noname 0.0000 6 N2 -0.0388 0.5018 0.7117 N.2 1 noname 0.0000 7 N3 3.1061 -7.1789 -0.0373 N.2 1 noname 0.0000 8 N4 -2.4775 -5.7191 2.3138 N.2 1 noname 0.0000 9 N5 0.6410 4.5208 -1.8832 N.3 1 noname 0.0000 10 C1 -0.2063 -2.5345 2.3355 C.3 1 noname 0.0000 11 C2 -0.3618 -4.9411 2.2197 C.2 1 noname 0.0000 12 C3 -0.5771 -0.5378 1.4291 C.3 1 noname 0.0000 13 C4 1.6794 -3.8573 1.9088 C.2 1 noname 0.0000 14 C5 0.1342 -6.0926 1.7162 C.2 1 noname 0.0000 15 C6 1.4708 -6.1579 1.1347 C.2 1 noname 0.0000 16 C7 2.2533 -4.9603 1.3992 C.2 1 noname 0.0000 17 C8 -0.7823 1.0552 -0.1953 C.2 1 noname 0.0000 18 C9 1.1895 0.9203 0.9820 C.2 1 noname 0.0000 19 C10 0.9517 2.5392 -0.6814 C.2 1 noname 0.0000 20 C11 -0.2999 2.1020 -0.9285 C.2 1 noname 0.0000 21 C12 1.7154 1.9498 0.2890 C.2 1 noname 0.0000 22 C13 -1.5823 -4.9218 2.7479 C.2 1 noname 0.0000 23 C14 1.9238 -7.1974 0.4397 C.2 1 noname 0.0000 24 C15 1.4591 3.5745 -1.4027 C.2 1 noname 0.0000 25 H1 -1.2879 -2.6340 2.4274 H 1 noname 0.0000 26 H2 0.1608 -2.0310 3.2298 H 1 noname 0.0000 27 H3 -1.6295 -0.6519 1.1694 H 1 noname 0.0000 28 H4 -0.4636 -0.3609 2.4986 H 1 noname 0.0000 29 H5 2.2376 -3.0579 2.0806 H 1 noname 0.0000 30 H6 -0.4222 -6.9110 1.7424 H 1 noname 0.0000 31 H7 3.2232 -4.9579 1.2008 H 1 noname 0.0000 32 H8 -1.6994 0.7190 -0.3564 H 1 noname 0.0000 33 H9 1.7195 0.4777 1.6915 H 1 noname 0.0000 34 H10 -0.8569 2.5303 -1.6259 H 1 noname 0.0000 35 H11 2.6324 2.2718 0.4775 H 1 noname 0.0000 36 H12 -1.7956 -4.2884 3.4783 H 1 noname 0.0000 37 H13 1.3430 -7.9855 0.2927 H 1 noname 0.0000 38 H14 3.0897 -6.8108 -0.8967 H 1 noname 0.0000 39 H15 -0.3131 4.4673 -1.7165 H 1 noname 0.0000 40 H16 1.0029 5.2592 -2.3977 H 1 noname 0.0000 41 H17 -4.1977 -6.3708 2.3707 H 1 noname 0.0000 42 H18 3.6562 -6.6608 0.5133 H 1 noname 0.0000 @BOND 1 1 10 1 2 1 12 1 3 2 24 2 4 3 8 1 5 3 41 1 6 4 7 2 7 5 10 1 8 5 11 1 9 5 13 1 10 6 12 1 11 6 17 2 12 6 18 1 13 7 23 1 14 7 38 1 15 7 42 1 16 8 22 2 17 9 24 1 18 9 39 1 19 9 40 1 20 10 25 1 21 10 26 1 22 11 14 2 23 11 22 1 24 12 27 1 25 12 28 1 26 13 16 2 27 13 29 1 28 14 15 1 29 14 30 1 30 15 16 1 31 15 23 2 32 16 31 1 33 17 20 1 34 17 32 1 35 18 21 2 36 18 33 1 37 19 20 2 38 19 21 1 39 19 24 1 40 20 34 1 41 21 35 1 42 22 36 1 43 23 37 1 @SUBSTRUCTURE 1 noname 1