@MOLECULE 91668168 30 29 1 SMALL USER_CHARGES @ATOM 1 S1 3.1185 -2.2015 -0.3033 S.3 1 noname -0.7309 2 S2 -2.8553 5.0889 0.0358 S.3 1 noname -0.7309 3 N1 -0.1128 -0.4494 -0.7370 N.2 1 noname -0.2755 4 N2 -1.8390 1.5652 -0.4642 N.2 1 noname -0.2755 5 N3 -2.5853 2.5660 -0.5928 N.3 1 noname 0.0016 6 N4 0.6335 -1.4502 -0.6084 N.3 1 noname 0.0016 7 N5 2.1567 0.1882 -0.5215 N.2 1 noname -0.2900 8 N6 -0.9499 3.4539 0.6518 N.2 1 noname -0.2900 9 C1 -2.1625 0.4554 -1.0022 C.2 1 noname 0.0535 10 C2 -1.3716 -0.6052 -0.8659 C.2 1 noname 0.0535 11 C3 -3.3756 0.3511 -1.7522 C.3 1 noname -0.0191 12 C4 -1.9332 -1.9203 -0.8640 C.3 1 noname -0.0191 13 C5 1.8772 -1.0555 -0.4925 C.2 1 noname -0.1550 14 C6 -2.0591 3.5868 0.0373 C.2 1 noname -0.1550 15 C7 -0.3976 4.5255 1.3131 C.3 1 noname 0.0277 16 C8 3.4621 0.6024 -0.3999 C.3 1 noname 0.0277 17 H1 -3.3474 1.0505 -2.5877 H 1 noname 0.0297 18 H2 -3.4815 -0.6650 -2.1323 H 1 noname 0.0297 19 H3 -1.5109 -2.4970 -1.6869 H 1 noname 0.0297 20 H4 -3.0145 -1.8538 -0.9843 H 1 noname 0.0297 21 H5 -1.7024 -2.4126 0.0807 H 1 noname 0.0297 22 H6 -4.2224 0.5882 -1.1082 H 1 noname 0.0297 23 H7 -3.4578 2.3691 -0.2175 H 1 noname 0.1556 24 H8 0.5466 -2.0206 -1.3881 H 1 noname 0.1556 25 H9 3.5039 1.6906 -0.4473 H 1 noname 0.0477 26 H10 3.8629 0.2648 0.5559 H 1 noname 0.0477 27 H11 4.0544 0.1804 -1.2118 H 1 noname 0.0477 28 H12 0.5424 4.2225 1.7744 H 1 noname 0.0477 29 H13 -1.0862 4.8705 2.0844 H 1 noname 0.0477 30 H14 -0.2112 5.3328 0.6049 H 1 noname 0.0477 @BOND 1 1 13 1 2 2 14 1 3 3 6 1 4 3 10 2 5 4 5 1 6 4 9 2 7 5 14 1 8 5 23 1 9 6 13 1 10 6 24 1 11 7 13 2 12 7 16 1 13 8 14 2 14 8 15 1 15 9 10 1 16 9 11 1 17 10 12 1 18 11 17 1 19 11 18 1 20 11 22 1 21 12 19 1 22 12 20 1 23 12 21 1 24 15 28 1 25 15 29 1 26 15 30 1 27 16 25 1 28 16 26 1 29 16 27 1 @SUBSTRUCTURE 1 noname 1