@MOLECULE 119025701 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.2606 1.1591 -0.7819 O.3 1 noname -0.3720 2 O2 1.0053 -1.6461 -1.0570 O.3 1 noname -0.3874 3 O3 -0.5134 -3.2138 0.8320 O.3 1 noname -0.3878 4 O4 -0.8470 2.6912 0.3126 O.3 1 noname -0.3827 5 O5 -3.0481 -2.8589 -0.1363 O.3 1 noname -0.3934 6 O6 -2.5068 1.2117 2.3290 O.2 1 noname -0.2944 7 O7 5.7561 2.6805 0.4362 O.3 1 noname -0.3961 8 C1 0.0206 0.4964 -0.3314 C.3 1 noname 0.1187 9 C2 0.3112 -1.0151 0.0128 C.3 1 noname 0.1113 10 C3 -0.9007 -1.9075 0.4417 C.3 1 noname 0.1056 11 C4 -0.7147 1.3448 0.7777 C.3 1 noname 0.1379 12 C5 -1.9546 -2.1214 -0.6623 C.3 1 noname 0.0718 13 C6 2.2942 1.2820 0.2107 C.3 1 noname 0.0495 14 C7 3.5627 1.9728 -0.2665 C.3 1 noname -0.0062 15 C8 -2.0750 0.9374 1.1825 C.2 1 noname 0.1451 16 C9 4.5720 2.0357 0.8817 C.3 1 noname 0.0454 17 H1 -0.6154 0.5177 -1.2308 H 1 noname 0.0663 18 H2 0.9806 -1.0320 0.8657 H 1 noname 0.0657 19 H3 -1.3494 -1.4781 1.3358 H 1 noname 0.0652 20 H4 -0.0719 1.3545 1.6637 H 1 noname 0.0708 21 H5 -2.3073 -1.1542 -1.0203 H 1 noname 0.0591 22 H6 -1.5078 -2.6739 -1.4889 H 1 noname 0.0591 23 H7 1.9009 1.8059 1.0819 H 1 noname 0.0567 24 H8 2.5455 0.2925 0.5925 H 1 noname 0.0567 25 H9 3.3238 2.9839 -0.5961 H 1 noname 0.0313 26 H10 3.9916 1.4118 -1.0969 H 1 noname 0.0313 27 H11 0.4598 -1.6043 -1.8700 H 1 noname 0.2106 28 H12 -2.6834 0.4844 0.5242 H 1 noname 0.1071 29 H13 0.1007 -3.1585 1.5938 H 1 noname 0.2106 30 H14 -1.3709 2.7008 -0.5156 H 1 noname 0.2111 31 H15 4.1431 2.5967 1.7120 H 1 noname 0.0564 32 H16 4.8109 1.0246 1.2113 H 1 noname 0.0564 33 H17 -3.7182 -2.9949 -0.8383 H 1 noname 0.2101 34 H18 6.4026 2.7209 1.1717 H 1 noname 0.2100 @BOND 1 8 1 1 2 1 13 1 3 9 2 1 4 2 27 1 5 10 3 1 6 3 29 1 7 11 4 1 8 4 30 1 9 5 12 1 10 5 33 1 11 6 15 2 12 7 16 1 13 7 34 1 14 8 9 1 15 8 11 1 16 8 17 1 17 9 10 1 18 9 18 1 19 10 12 1 20 10 19 1 21 11 15 1 22 11 20 1 23 12 21 1 24 12 22 1 25 13 14 1 26 13 23 1 27 13 24 1 28 14 16 1 29 14 25 1 30 14 26 1 31 15 28 1 32 16 31 1 33 16 32 1 @SUBSTRUCTURE 1 noname 1