@MOLECULE 72941440 29 28 1 SMALL USER_CHARGES @ATOM 1 O1 0.7762 -1.6684 -1.6496 O.3 1 noname -0.3865 2 O2 -1.7386 -2.8325 -1.3025 O.3 1 noname -0.3751 3 O3 1.6982 0.5383 -0.2872 O.3 1 noname -0.3874 4 O4 -0.2195 2.5608 0.7242 O.3 1 noname -0.3878 5 O5 -1.1321 -1.2456 -3.4717 O.3 1 noname -0.3926 6 O6 -1.1026 1.2711 3.0039 O.3 1 noname -0.3934 7 O7 -2.6039 -1.1569 1.2123 O.3 1 noname -0.2083 8 O8 -3.9526 -0.8381 -0.6607 O.2 1 noname -0.2423 9 C1 -0.1313 -1.1164 -0.6918 C.3 1 noname 0.1232 10 C2 -1.6212 -1.4329 -1.1159 C.3 1 noname 0.2015 11 C3 0.2785 0.3991 -0.4793 C.3 1 noname 0.1115 12 C4 -0.4952 1.1576 0.6616 C.3 1 noname 0.1057 13 C5 -2.0109 -0.7899 -2.4537 C.3 1 noname 0.0844 14 C6 -0.2392 0.6161 2.0864 C.3 1 noname 0.0718 15 C7 -2.8285 -1.1167 -0.1903 C.2 1 noname 0.1541 16 H1 0.1158 -1.6745 0.2134 H 1 noname 0.0666 17 H2 0.0804 0.9300 -1.4143 H 1 noname 0.0657 18 H3 -1.5622 1.0984 0.4683 H 1 noname 0.0652 19 H4 -3.0343 -1.0677 -2.7059 H 1 noname 0.0600 20 H5 -1.9390 0.2945 -2.3702 H 1 noname 0.0600 21 H6 -0.4326 -0.4564 2.1076 H 1 noname 0.0591 22 H7 0.7976 0.8039 2.3656 H 1 noname 0.0591 23 H8 0.6527 -2.6395 -1.6947 H 1 noname 0.2107 24 H9 -1.5211 -3.2931 -0.4653 H 1 noname 0.2118 25 H10 1.9723 0.0285 0.5037 H 1 noname 0.2106 26 H11 -0.4727 2.9815 -0.1239 H 1 noname 0.2106 27 H12 -1.3810 -0.8349 -4.3260 H 1 noname 0.2101 28 H13 -0.9402 0.9277 3.9073 H 1 noname 0.2101 29 H14 -3.3335 -1.4030 1.8185 H 1 noname 0.2214 @BOND 1 9 1 1 2 1 23 1 3 2 10 1 4 2 24 1 5 11 3 1 6 3 25 1 7 12 4 1 8 4 26 1 9 5 13 1 10 5 27 1 11 6 14 1 12 6 28 1 13 7 15 1 14 7 29 1 15 8 15 2 16 9 10 1 17 9 11 1 18 9 16 1 19 10 13 1 20 10 15 1 21 11 12 1 22 11 17 1 23 12 14 1 24 12 18 1 25 13 19 1 26 13 20 1 27 14 21 1 28 14 22 1 @SUBSTRUCTURE 1 noname 1