@MOLECULE 71587071 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 0.0848 3.1884 -2.3223 O.3 1 noname 0.0000 2 O2 -3.0596 -2.1718 -2.6769 O.3 1 noname 0.0000 3 O3 -0.6158 -3.1059 -3.0561 O.3 1 noname 0.0000 4 O4 -4.4811 -0.5533 -3.8825 O.3 1 noname 0.0000 5 O5 -6.9377 0.4082 -3.2868 O.3 1 noname 0.0000 6 N1 0.1483 2.8510 -1.0063 N.3 1 noname 0.0000 7 C1 -1.0598 1.9893 -0.6300 C.3 1 noname 0.0000 8 C2 -1.0038 0.6844 -1.3929 C.2 1 noname 0.0000 9 C3 1.4667 2.1992 -0.7587 C.3 1 noname 0.0000 10 C4 -2.4458 2.7019 -0.7148 C.3 1 noname 0.0000 11 C5 1.5594 0.6878 -1.0681 C.3 1 noname 0.0000 12 C6 0.2819 0.0420 -1.4680 C.2 1 noname 0.0000 13 C7 -2.1532 0.0576 -1.9965 C.2 1 noname 0.0000 14 C8 -3.5571 2.0552 -1.4581 C.2 1 noname 0.0000 15 C9 -3.4072 0.8070 -2.1294 C.2 1 noname 0.0000 16 C10 0.3529 4.1204 -0.2721 C.3 1 noname 0.0000 17 C11 0.3923 -1.2439 -2.0225 C.2 1 noname 0.0000 18 C12 -2.0250 -1.3143 -2.3874 C.2 1 noname 0.0000 19 C13 -0.7470 -1.8981 -2.4861 C.2 1 noname 0.0000 20 C14 -4.8036 2.7385 -1.4804 C.2 1 noname 0.0000 21 C15 -4.5446 0.3802 -2.9020 C.2 1 noname 0.0000 22 C16 -5.8097 0.9697 -2.7705 C.2 1 noname 0.0000 23 C17 -5.9301 2.1948 -2.1091 C.2 1 noname 0.0000 24 C18 -3.7934 -2.6171 -1.5368 C.3 1 noname 0.0000 25 C19 -0.4165 -2.9507 -4.4535 C.3 1 noname 0.0000 26 C20 -7.5217 -0.4542 -2.3215 C.3 1 noname 0.0000 27 H1 -0.9784 1.7480 0.4508 H 1 noname 0.0000 28 H2 1.7728 2.3784 0.2720 H 1 noname 0.0000 29 H3 2.2272 2.7206 -1.3400 H 1 noname 0.0000 30 H4 -2.7827 2.9618 0.2887 H 1 noname 0.0000 31 H5 -2.3041 3.7280 -1.0541 H 1 noname 0.0000 32 H6 1.9767 0.1655 -0.2072 H 1 noname 0.0000 33 H7 2.3141 0.4960 -1.8309 H 1 noname 0.0000 34 H8 0.4127 3.9163 0.7969 H 1 noname 0.0000 35 H9 -0.4830 4.7920 -0.4676 H 1 noname 0.0000 36 H10 1.2798 4.5875 -0.6052 H 1 noname 0.0000 37 H11 1.2895 -1.7512 -2.0928 H 1 noname 0.0000 38 H12 -4.9056 3.6590 -1.0618 H 1 noname 0.0000 39 H13 -6.8237 2.6894 -2.1187 H 1 noname 0.0000 40 H14 -3.5944 -0.5297 -4.2991 H 1 noname 0.0000 41 H15 -4.5898 -3.2890 -1.8570 H 1 noname 0.0000 42 H16 -4.2268 -1.7577 -1.0253 H 1 noname 0.0000 43 H17 -3.1241 -3.1448 -0.8573 H 1 noname 0.0000 44 H18 -0.3100 -3.9317 -4.9164 H 1 noname 0.0000 45 H19 -1.2731 -2.4352 -4.8876 H 1 noname 0.0000 46 H20 0.4866 -2.3661 -4.6289 H 1 noname 0.0000 47 H21 -8.4246 -0.9037 -2.7348 H 1 noname 0.0000 48 H22 -7.7763 0.1184 -1.4296 H 1 noname 0.0000 49 H23 -6.8123 -1.2391 -2.0591 H 1 noname 0.0000 50 H24 0.0855 2.3748 -2.8686 H 1 noname 0.0000 @BOND 1 1 6 1 2 1 50 1 3 2 18 1 4 2 24 1 5 3 19 1 6 3 25 1 7 4 21 1 8 4 40 1 9 5 22 1 10 5 26 1 11 6 7 1 12 6 9 1 13 6 16 1 14 7 8 1 15 7 10 1 16 7 27 1 17 8 12 1 18 8 13 2 19 9 11 1 20 9 28 1 21 9 29 1 22 10 14 1 23 10 30 1 24 10 31 1 25 11 12 1 26 11 32 1 27 11 33 1 28 12 17 2 29 13 15 1 30 13 18 1 31 14 15 2 32 14 20 1 33 15 21 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 19 1 38 17 37 1 39 18 19 2 40 20 23 2 41 20 38 1 42 21 22 2 43 22 23 1 44 23 39 1 45 24 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 26 49 1 @SUBSTRUCTURE 1 noname 1