@MOLECULE 91617980 30 30 1 SMALL USER_CHARGES @ATOM 1 O1 2.0023 -0.7891 -2.3563 O.3 1 noname -0.2137 2 O2 -0.6296 -1.0493 0.9793 O.2 1 noname -0.2956 3 O3 3.4856 -2.3621 -1.7254 O.2 1 noname -0.2492 4 O4 2.0353 -4.2068 2.6849 O.3 1 noname -0.2184 5 O5 -3.1936 -3.0903 -3.9198 O.3 1 noname -0.2750 6 O6 0.5521 -2.6338 2.0540 O.2 1 noname -0.2553 7 O7 -5.3519 -1.6402 -3.0559 O.3 1 noname -0.2740 8 N1 0.3569 -2.4070 -0.5096 N.3 1 noname -0.0686 9 C1 1.6637 -1.9837 -0.1913 C.3 1 noname 0.1095 10 C2 2.3383 -3.0244 0.5789 C.3 1 noname 0.0588 11 C3 -0.6986 -1.6978 -0.0871 C.2 1 noname 0.0130 12 C4 -1.8704 -1.6833 -0.8347 C.2 1 noname -0.0162 13 C5 2.4422 -1.7184 -1.4815 C.2 1 noname 0.1443 14 C6 -1.9472 -2.4044 -2.0205 C.2 1 noname 0.0183 15 C7 1.5954 -3.2775 1.8100 C.2 1 noname 0.1358 16 C8 -2.9653 -0.9477 -0.3964 C.2 1 noname -0.0206 17 C9 -3.1190 -2.3899 -2.7681 C.2 1 noname 0.0367 18 C10 -4.1371 -0.9332 -1.1440 C.2 1 noname -0.0096 19 C11 -4.2139 -1.6543 -2.3299 C.2 1 noname 0.0372 20 H1 1.6155 -1.0684 0.3987 H 1 noname 0.0583 21 H2 2.3865 -3.9396 -0.0111 H 1 noname 0.0394 22 H3 3.3485 -2.6971 0.8250 H 1 noname 0.0394 23 H4 0.2220 -3.2116 -1.0343 H 1 noname 0.1322 24 H5 -1.1437 -2.9442 -2.3421 H 1 noname 0.0659 25 H6 -2.9090 -0.4185 0.4737 H 1 noname 0.0631 26 H7 -4.9406 -0.3933 -0.8224 H 1 noname 0.0651 27 H8 2.1834 -0.8929 -3.3138 H 1 noname 0.2213 28 H9 1.3955 -4.6954 3.2438 H 1 noname 0.2213 29 H10 -2.3417 -3.5476 -4.0798 H 1 noname 0.2183 30 H11 -6.0180 -1.0777 -2.6084 H 1 noname 0.2183 @BOND 1 1 13 1 2 1 27 1 3 2 11 2 4 3 13 2 5 4 15 1 6 4 28 1 7 5 17 1 8 5 29 1 9 6 15 2 10 7 19 1 11 7 30 1 12 9 8 1 13 8 11 1 14 8 23 1 15 9 10 1 16 9 13 1 17 9 20 1 18 10 15 1 19 10 21 1 20 10 22 1 21 11 12 1 22 12 14 2 23 12 16 1 24 14 17 1 25 14 24 1 26 16 18 2 27 16 25 1 28 17 19 2 29 18 19 1 30 18 26 1 @SUBSTRUCTURE 1 noname 1