@MOLECULE 68537088 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6605 -1.7361 0.7044 O.3 1 noname -0.2137 2 O2 -0.8375 -0.6956 -3.9265 O.3 1 noname -0.2184 3 O3 -5.0440 -0.7383 -1.2780 O.2 1 noname -0.2492 4 O4 -1.3289 -2.8035 0.9576 O.2 1 noname -0.2983 5 O5 -0.4540 -1.6934 -1.9441 O.2 1 noname -0.2553 6 O6 1.6925 -9.4872 -3.2199 O.3 1 noname -0.2862 7 N1 -2.5576 -2.8818 -0.9178 N.3 1 noname -0.0711 8 C1 -2.8535 -1.5032 -0.9098 C.3 1 noname 0.1095 9 C2 -2.6445 -0.9286 -2.3123 C.3 1 noname 0.0588 10 C3 -4.2422 -1.3058 -0.5049 C.2 1 noname 0.1443 11 C4 -1.5865 -3.3632 -0.1300 C.2 1 noname 0.0176 12 C5 -1.2557 -1.1260 -2.7172 C.2 1 noname 0.1358 13 C6 -0.4497 -6.1540 -2.0546 C.2 1 noname -0.0565 14 C7 -0.8811 -4.4608 -0.5137 C.2 1 noname 0.0267 15 C8 -1.1551 -5.0564 -1.6709 C.2 1 noname -0.0215 16 C9 0.0708 -7.0157 -1.0961 C.2 1 noname -0.0398 17 C10 -0.2492 -6.4141 -3.4053 C.2 1 noname -0.0398 18 C11 0.7918 -8.1375 -1.4883 C.2 1 noname -0.0293 19 C12 0.4718 -7.5359 -3.7974 C.2 1 noname -0.0293 20 C13 0.9923 -8.3976 -2.8390 C.2 1 noname -0.0006 21 H1 -2.1942 -0.9942 -0.2067 H 1 noname 0.0583 22 H2 -3.3038 -1.4376 -3.0154 H 1 noname 0.0394 23 H3 -2.8732 0.1371 -2.3061 H 1 noname 0.0394 24 H4 -3.0571 -3.4817 -1.4936 H 1 noname 0.1322 25 H5 -0.1636 -4.8165 0.0684 H 1 noname 0.0674 26 H6 -1.8726 -4.7007 -2.2529 H 1 noname 0.0630 27 H7 -0.0763 -6.8248 -0.1050 H 1 noname 0.0629 28 H8 -0.6311 -5.7818 -4.1086 H 1 noname 0.0629 29 H9 1.1737 -8.7699 -0.7850 H 1 noname 0.0650 30 H10 0.6189 -7.7268 -4.7886 H 1 noname 0.0650 31 H11 -5.5907 -2.0177 0.8295 H 1 noname 0.2213 32 H12 -0.1125 -1.1649 -4.3898 H 1 noname 0.2213 33 H13 1.9847 -9.9817 -2.4259 H 1 noname 0.2181 @BOND 1 1 10 1 2 1 31 1 3 2 12 1 4 2 32 1 5 3 10 2 6 4 11 2 7 5 12 2 8 6 20 1 9 6 33 1 10 8 7 1 11 7 11 1 12 7 24 1 13 8 9 1 14 8 10 1 15 8 21 1 16 9 12 1 17 9 22 1 18 9 23 1 19 11 14 1 20 13 15 1 21 13 16 2 22 13 17 1 23 14 15 2 24 14 25 1 25 15 26 1 26 16 18 1 27 16 27 1 28 17 19 2 29 17 28 1 30 18 20 2 31 18 29 1 32 19 20 1 33 19 30 1 @SUBSTRUCTURE 1 noname 1