@MOLECULE 71587989 30 30 1 SMALL USER_CHARGES @ATOM 1 O1 2.6832 -0.2251 -3.2247 O.3 1 noname -0.2631 2 O2 0.1988 -1.3674 -3.3993 O.3 1 noname -0.2736 3 O3 3.3969 1.9331 -0.0881 O.3 1 noname -0.2238 4 O4 4.2009 0.1705 -0.5205 O.2 1 noname -0.2543 5 O5 -2.1848 -0.5763 3.3158 O.2 1 noname -0.2877 6 N1 3.4350 0.9627 -0.8987 N.2 1 noname -0.1965 7 N2 -0.6637 0.5349 4.5343 N.3 1 noname -0.0729 8 N3 2.1737 -0.1273 2.6680 N.1 1 noname -0.1776 9 C1 0.1330 -0.1281 0.0225 C.2 1 noname -0.0338 10 C2 2.2517 0.4187 -0.9819 C.2 1 noname 0.0512 11 C3 1.3934 0.4513 0.1110 C.2 1 noname -0.0026 12 C4 -0.2690 -0.7402 -1.1590 C.2 1 noname -0.0141 13 C5 1.8496 -0.1934 -2.1633 C.2 1 noname 0.0679 14 C6 0.5893 -0.7729 -2.2519 C.2 1 noname 0.0383 15 C7 -0.7067 -0.0962 1.0917 C.2 1 noname 0.0189 16 C8 -0.2116 -0.0871 2.3261 C.2 1 noname 0.0759 17 C9 -1.0513 -0.0552 3.3954 C.2 1 noname 0.0441 18 C10 -1.6204 1.1355 5.3782 C.3 1 noname -0.0085 19 C11 1.0375 -0.1082 2.5051 C.1 1 noname 0.0921 20 H1 1.6884 0.9005 0.9779 H 1 noname 0.0663 21 H2 -1.1939 -1.1654 -1.2240 H 1 noname 0.0657 22 H3 -1.6866 -0.0797 0.9513 H 1 noname 0.0644 23 H4 2.2469 -0.6901 -3.9690 H 1 noname 0.2184 24 H5 -0.7088 -1.7211 -3.2915 H 1 noname 0.2183 25 H6 0.2750 0.5489 4.7782 H 1 noname 0.1310 26 H7 -1.5953 0.6546 6.3561 H 1 noname 0.0396 27 H8 -2.6128 1.0205 4.9422 H 1 noname 0.0396 28 H9 -1.3928 2.1957 5.4887 H 1 noname 0.0396 29 H10 4.2855 2.3416 -0.0257 H 1 noname 0.2597 30 H11 3.6962 1.2710 -1.7419 H 1 noname 0.2776 @BOND 1 1 13 1 2 1 23 1 3 2 14 1 4 2 24 1 5 3 6 1 6 3 29 1 7 4 6 2 8 5 17 2 9 6 10 1 10 6 30 1 11 7 17 1 12 7 18 1 13 7 25 1 14 8 19 3 15 9 11 2 16 9 12 1 17 9 15 1 18 10 11 1 19 10 13 2 20 11 20 1 21 12 14 2 22 12 21 1 23 13 14 1 24 15 16 2 25 15 22 1 26 16 17 1 27 16 19 1 28 18 26 1 29 18 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1