@MOLECULE 76956412 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 1.6013 -0.6768 -1.7278 O.2 1 noname -0.2863 2 O2 4.5337 2.3016 -2.6701 O.3 1 noname -0.2801 3 O3 0.0827 1.5878 -1.4470 O.2 1 noname -0.2882 4 C1 3.7714 -0.8380 -2.3032 C.3 1 noname 0.0255 5 C2 2.5917 0.0364 -2.0338 C.2 1 noname 0.1428 6 C3 5.1900 -0.4288 -2.7101 C.3 1 noname -0.0529 7 C4 3.8425 -1.9393 -1.2435 C.3 1 noname -0.0529 8 C5 3.2736 -1.6739 -3.4840 C.3 1 noname -0.0529 9 C6 2.3876 1.4321 -2.0554 C.2 1 noname 0.1138 10 C7 3.2718 2.3989 -2.3467 C.2 1 noname 0.0226 11 C8 1.1806 2.1087 -1.7637 C.2 1 noname 0.1047 12 C9 2.7103 3.6171 -2.2616 C.2 1 noname 0.0139 13 C10 1.3965 3.4899 -1.8817 C.2 1 noname 0.0088 14 C11 3.3041 4.8591 -2.4857 C.2 1 noname -0.0213 15 C12 0.5866 4.6314 -1.6889 C.2 1 noname -0.0094 16 C13 2.5447 6.0128 -2.2785 C.2 1 noname -0.0327 17 C14 1.1990 5.8962 -1.8844 C.2 1 noname -0.0403 18 H1 4.7038 -2.5777 -1.4402 H 1 noname 0.0240 19 H2 2.9316 -2.5370 -1.2789 H 1 noname 0.0240 20 H3 3.9426 -1.4879 -0.2564 H 1 noname 0.0240 21 H4 5.8061 -1.3204 -2.8261 H 1 noname 0.0240 22 H5 5.1547 0.1138 -3.6548 H 1 noname 0.0240 23 H6 5.6187 0.2114 -1.9391 H 1 noname 0.0240 24 H7 4.0535 -2.3711 -3.7900 H 1 noname 0.0240 25 H8 2.3851 -2.2307 -3.1860 H 1 noname 0.0240 26 H9 3.0274 -1.0156 -4.3171 H 1 noname 0.0240 27 H10 4.2639 4.9329 -2.7823 H 1 noname 0.0630 28 H11 -0.4001 4.5373 -1.4139 H 1 noname 0.0630 29 H12 3.0119 6.9203 -2.4226 H 1 noname 0.0622 30 H13 0.6643 6.7373 -1.7383 H 1 noname 0.0622 31 H14 5.0113 3.1017 -2.3666 H 1 noname 0.2182 @BOND 1 1 5 2 2 2 10 1 3 2 31 1 4 3 11 2 5 4 5 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 6 21 1 11 6 22 1 12 6 23 1 13 7 18 1 14 7 19 1 15 7 20 1 16 8 24 1 17 8 25 1 18 8 26 1 19 9 10 2 20 9 11 1 21 10 12 1 22 11 13 1 23 12 13 1 24 12 14 2 25 13 15 2 26 14 16 1 27 14 27 1 28 15 17 1 29 15 28 1 30 16 17 2 31 16 29 1 32 17 30 1 @SUBSTRUCTURE 1 noname 1