@MOLECULE 76972338 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8878 2.0132 -0.0815 O.3 1 noname 0.0000 2 O2 2.7908 -0.4955 -0.5179 O.3 1 noname 0.0000 3 O3 -2.4758 -0.1215 -0.7824 O.3 1 noname 0.0000 4 O4 -5.2001 1.0115 -1.6323 O.3 1 noname 0.0000 5 O5 -1.7047 3.3778 1.7180 O.2 1 noname 0.0000 6 O6 -3.9848 -1.9315 -0.9592 O.2 1 noname 0.0000 7 O7 -6.4187 -1.4085 -1.0459 O.3 1 noname 0.0000 8 N1 1.7928 0.4257 -0.6224 N.3 1 noname 0.0000 9 C1 0.4707 -0.0756 -0.1583 C.3 1 noname 0.0000 10 C2 -0.1630 1.0401 0.7313 C.3 1 noname 0.0000 11 C3 2.1263 1.6057 0.1988 C.3 1 noname 0.0000 12 C4 1.1065 1.6458 1.3514 C.3 1 noname 0.0000 13 C5 1.6541 0.7350 -2.0614 C.3 1 noname 0.0000 14 C6 -0.2518 -0.3370 -1.3862 C.2 1 noname 0.0000 15 C7 0.4070 0.1166 -2.4404 C.2 1 noname 0.0000 16 C8 -1.5502 -0.9750 -1.4492 C.3 1 noname 0.0000 17 C9 -1.8127 2.9017 0.5673 C.2 1 noname 0.0000 18 C10 -4.5315 1.3301 0.6613 C.3 1 noname 0.0000 19 C11 -4.8509 0.3190 -0.4428 C.3 1 noname 0.0000 20 C12 -4.3544 2.7645 0.1017 C.3 1 noname 0.0000 21 C13 -2.9603 3.1546 -0.4241 C.2 1 noname 0.0000 22 C14 -3.7645 -0.7182 -0.7551 C.2 1 noname 0.0000 23 C15 -6.0760 -0.4924 -0.0165 C.3 1 noname 0.0000 24 C16 -5.6550 1.3230 1.6999 C.3 1 noname 0.0000 25 C17 -2.7653 3.6679 -1.6354 C.2 1 noname 0.0000 26 C18 -1.4441 4.0092 -2.0632 C.3 1 noname 0.0000 27 H1 0.5978 -1.0120 0.4073 H 1 noname 0.0000 28 H2 -0.8010 0.5638 1.4911 H 1 noname 0.0000 29 H3 2.0281 2.5079 -0.4049 H 1 noname 0.0000 30 H4 3.1544 1.5783 0.5599 H 1 noname 0.0000 31 H5 0.9155 2.6817 1.6316 H 1 noname 0.0000 32 H6 1.4527 1.0110 2.1670 H 1 noname 0.0000 33 H7 1.5800 1.8142 -2.1956 H 1 noname 0.0000 34 H8 2.4928 0.4152 -2.6797 H 1 noname 0.0000 35 H9 0.0843 0.0409 -3.3732 H 1 noname 0.0000 36 H10 -1.5080 -1.9361 -0.9367 H 1 noname 0.0000 37 H11 -1.8977 -1.0936 -2.4755 H 1 noname 0.0000 38 H12 -3.6114 0.9959 1.1407 H 1 noname 0.0000 39 H13 -5.0990 2.9466 -0.6732 H 1 noname 0.0000 40 H14 -4.5098 3.3950 0.9771 H 1 noname 0.0000 41 H15 -6.9135 0.1816 0.1638 H 1 noname 0.0000 42 H16 -5.8482 -1.0413 0.8973 H 1 noname 0.0000 43 H17 -5.4276 2.0430 2.4861 H 1 noname 0.0000 44 H18 -6.5953 1.5942 1.2199 H 1 noname 0.0000 45 H19 -5.7425 0.3269 2.1337 H 1 noname 0.0000 46 H20 -3.5348 3.8137 -2.2410 H 1 noname 0.0000 47 H21 -5.4046 0.3642 -2.3391 H 1 noname 0.0000 48 H22 -7.2034 -1.9282 -0.7728 H 1 noname 0.0000 49 H23 -1.4003 5.0738 -2.2930 H 1 noname 0.0000 50 H24 -1.1908 3.4345 -2.9540 H 1 noname 0.0000 51 H25 -0.7343 3.7796 -1.2685 H 1 noname 0.0000 52 H26 2.8913 -0.7633 0.4195 H 1 noname 0.0000 @BOND 1 1 10 1 2 1 17 1 3 8 2 1 4 2 52 1 5 3 16 1 6 3 22 1 7 19 4 1 8 4 47 1 9 5 17 2 10 6 22 2 11 7 23 1 12 7 48 1 13 8 9 1 14 8 11 1 15 8 13 1 16 9 10 1 17 9 14 1 18 9 27 1 19 10 12 1 20 10 28 1 21 11 12 1 22 11 29 1 23 11 30 1 24 12 31 1 25 12 32 1 26 13 15 1 27 13 33 1 28 13 34 1 29 14 15 2 30 14 16 1 31 15 35 1 32 16 36 1 33 16 37 1 34 17 21 1 35 18 19 1 36 18 20 1 37 18 24 1 38 18 38 1 39 19 22 1 40 19 23 1 41 20 21 1 42 20 39 1 43 20 40 1 44 21 25 2 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 24 45 1 50 25 26 1 51 25 46 1 52 26 49 1 53 26 50 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1