@MOLECULE 101683037 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1601 0.9521 -0.9518 O.3 1 noname -0.2458 2 O2 -1.5849 0.9098 1.3506 O.3 1 noname -0.2693 3 O3 1.1844 -2.3016 -1.6180 O.3 1 noname -0.1752 4 O4 -2.6857 -2.3003 -4.5166 O.3 1 noname -0.2662 5 O5 -0.8248 -3.8889 -4.7524 O.2 1 noname -0.2867 6 O6 3.5902 -3.4015 -0.7194 O.3 1 noname -0.2576 7 O7 0.7243 -5.8245 -4.9007 O.3 1 noname -0.2772 8 O8 4.4804 -5.7941 -1.8622 O.3 1 noname -0.2618 9 C1 -0.0129 0.0289 -0.1891 C.3 1 noname 0.0613 10 C2 -0.5634 -0.6697 -1.3165 C.2 1 noname 0.0185 11 C3 -1.1002 1.1141 0.0193 C.3 1 noname 0.1789 12 C4 -1.7860 -0.1062 -1.7107 C.2 1 noname 0.0448 13 C5 -0.0107 -1.7666 -1.9918 C.2 1 noname 0.0678 14 C6 -0.0460 -0.7350 1.0083 C.2 1 noname -0.0262 15 C7 -0.7535 -2.3116 -3.0921 C.2 1 noname 0.0349 16 C8 -2.5299 -0.6390 -2.7907 C.2 1 noname 0.0085 17 C9 -2.0022 -1.7602 -3.4853 C.2 1 noname 0.0586 18 C10 -0.9464 -0.1734 1.8115 C.2 1 noname -0.0369 19 C11 -0.2205 -3.4151 -3.7661 C.2 1 noname 0.0971 20 C12 0.9937 -3.9990 -3.3434 C.2 1 noname 0.0361 21 C13 1.7164 -3.3899 -2.2487 C.2 1 noname 0.0820 22 C14 2.9053 -3.9817 -1.7277 C.2 1 noname 0.0539 23 C15 1.4172 -5.2373 -3.9019 C.2 1 noname 0.0415 24 C16 3.3475 -5.2141 -2.3123 C.2 1 noname 0.0588 25 C17 2.6038 -5.8413 -3.3695 C.2 1 noname 0.0092 26 C18 -3.5555 -3.3117 -4.0299 C.3 1 noname 0.0423 27 C19 3.1001 -3.8821 0.5237 C.3 1 noname 0.0425 28 C20 5.5877 -5.3132 -2.6098 C.3 1 noname 0.0424 29 H1 0.9881 0.3748 -0.4418 H 1 noname 0.0451 30 H2 -0.7151 2.1327 -0.0858 H 1 noname 0.0940 31 H3 0.4995 -1.5365 1.2081 H 1 noname 0.0605 32 H4 -3.4228 -0.2281 -3.0634 H 1 noname 0.0678 33 H5 -1.1360 -0.5406 2.7111 H 1 noname 0.0893 34 H6 2.9256 -6.7321 -3.7481 H 1 noname 0.0678 35 H7 -4.1074 -3.7478 -4.8626 H 1 noname 0.0535 36 H8 -4.2565 -2.8764 -3.3177 H 1 noname 0.0535 37 H9 -2.9703 -4.0874 -3.5359 H 1 noname 0.0535 38 H10 1.1636 -6.6632 -5.1539 H 1 noname 0.2182 39 H11 3.6532 -3.4137 1.3378 H 1 noname 0.0535 40 H12 2.0418 -3.6381 0.6158 H 1 noname 0.0535 41 H13 3.2293 -4.9633 0.5717 H 1 noname 0.0535 42 H14 6.5025 -5.7815 -2.2464 H 1 noname 0.0535 43 H15 5.4484 -5.5570 -3.6630 H 1 noname 0.0535 44 H16 5.6623 -4.2319 -2.4939 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 12 1 3 2 11 1 4 2 18 1 5 3 13 1 6 3 21 1 7 4 17 1 8 4 26 1 9 5 19 2 10 6 22 1 11 6 27 1 12 7 23 1 13 7 38 1 14 8 24 1 15 8 28 1 16 9 10 1 17 9 11 1 18 9 14 1 19 9 29 1 20 10 12 1 21 10 13 2 22 11 30 1 23 12 16 2 24 13 15 1 25 14 18 2 26 14 31 1 27 15 17 2 28 15 19 1 29 16 17 1 30 16 32 1 31 18 33 1 32 19 20 1 33 20 21 2 34 20 23 1 35 21 22 1 36 22 24 2 37 23 25 2 38 24 25 1 39 25 34 1 40 26 35 1 41 26 36 1 42 26 37 1 43 27 39 1 44 27 40 1 45 27 41 1 46 28 42 1 47 28 43 1 48 28 44 1 @SUBSTRUCTURE 1 noname 1