@MOLECULE 76966952 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 -4.5005 0.3648 1.0064 S 1 noname -0.1281 2 O1 -0.2458 -3.4885 -0.4735 O.3 1 noname -0.1865 3 O2 -4.8743 0.2007 2.5431 O.2 1 noname -0.2417 4 O3 -1.5507 -3.3836 3.3590 O.2 1 noname -0.2915 5 O4 2.5789 -5.8770 4.6654 O.3 1 noname -0.2192 6 O5 3.1347 -7.4340 3.1359 O.2 1 noname -0.2600 7 N1 -5.8324 0.0785 0.0844 N.2 1 noname -0.1740 8 C1 -1.2859 -1.7989 -2.5182 C.3 1 noname 0.0212 9 C2 -0.1165 -0.8278 -2.6923 C.3 1 noname -0.0491 10 C3 -1.7646 -1.7422 -1.1400 C.2 1 noname 0.0106 11 C4 0.3850 -0.8872 -4.1365 C.3 1 noname -0.0530 12 C5 -1.2229 -2.6007 -0.1384 C.2 1 noname 0.0559 13 C6 1.5545 0.0839 -4.3106 C.3 1 noname -0.0535 14 C7 -1.7013 -2.5417 1.2265 C.2 1 noname 0.0342 15 C8 -3.2580 -0.7653 0.5913 C.2 1 noname 0.0049 16 C9 -2.7876 -0.8270 -0.7550 C.2 1 noname 0.0193 17 C10 -2.7209 -1.6204 1.6020 C.2 1 noname 0.0373 18 C11 2.0560 0.0245 -5.7548 C.3 1 noname -0.0561 19 C12 -1.1371 -3.4039 2.1796 C.2 1 noname 0.0858 20 C13 -0.1090 -4.2904 1.8137 C.2 1 noname 0.0363 21 C14 0.3241 -4.3378 0.4395 C.2 1 noname 0.0642 22 C15 -3.9125 2.0396 0.7075 C.3 1 noname 0.0322 23 C16 3.2254 0.9956 -5.9289 C.3 1 noname -0.0654 24 C17 0.5945 -5.0018 2.8283 C.2 1 noname 0.0453 25 C18 1.4204 -5.1538 0.0424 C.2 1 noname 0.0075 26 C19 1.7553 -5.7458 2.4438 C.2 1 noname 0.0026 27 C20 2.1453 -5.8384 1.0680 C.2 1 noname 0.0230 28 C21 2.5135 -6.3863 3.4169 C.2 1 noname 0.0827 29 H1 -2.0936 -1.5202 -3.1950 H 1 noname 0.0317 30 H2 -0.9541 -2.8118 -2.7462 H 1 noname 0.0317 31 H3 -0.4484 0.1851 -2.4643 H 1 noname 0.0270 32 H4 0.6911 -1.1065 -2.0154 H 1 noname 0.0270 33 H5 -0.4226 -0.6084 -4.8134 H 1 noname 0.0267 34 H6 0.7169 -1.9001 -4.3645 H 1 noname 0.0267 35 H7 1.2226 1.0968 -4.0826 H 1 noname 0.0266 36 H8 2.3621 -0.1948 -3.6338 H 1 noname 0.0266 37 H9 -3.1910 -0.2043 -1.4550 H 1 noname 0.0642 38 H10 -3.0574 -1.5726 2.5637 H 1 noname 0.0647 39 H11 1.2484 0.3033 -6.4317 H 1 noname 0.0264 40 H12 2.3879 -0.9884 -5.9828 H 1 noname 0.0264 41 H13 -4.7651 2.7081 0.5882 H 1 noname 0.0414 42 H14 -3.3082 2.0560 -0.1995 H 1 noname 0.0414 43 H15 -3.3082 2.3688 1.5528 H 1 noname 0.0414 44 H16 3.5828 0.9533 -6.9578 H 1 noname 0.0230 45 H17 2.8936 2.0085 -5.7009 H 1 noname 0.0230 46 H18 4.0331 0.7169 -5.2521 H 1 noname 0.0230 47 H19 0.2806 -4.9815 3.7986 H 1 noname 0.0639 48 H20 1.6802 -5.2472 -0.9395 H 1 noname 0.0650 49 H21 2.9558 -6.4037 0.8151 H 1 noname 0.0632 50 H22 -5.7620 0.0669 -0.8479 H 1 noname 0.2029 51 H23 2.7068 -6.4739 5.4320 H 1 noname 0.2216 @BOND 1 1 3 2 2 1 7 2 3 1 15 1 4 1 22 1 5 2 12 1 6 2 21 1 7 4 19 2 8 5 28 1 9 5 51 1 10 6 28 2 11 7 50 1 12 8 9 1 13 8 10 1 14 8 29 1 15 8 30 1 16 9 11 1 17 9 31 1 18 9 32 1 19 10 12 2 20 10 16 1 21 11 13 1 22 11 33 1 23 11 34 1 24 12 14 1 25 13 18 1 26 13 35 1 27 13 36 1 28 14 17 2 29 14 19 1 30 15 16 2 31 15 17 1 32 16 37 1 33 17 38 1 34 18 23 1 35 18 39 1 36 18 40 1 37 19 20 1 38 20 21 2 39 20 24 1 40 21 25 1 41 22 41 1 42 22 42 1 43 22 43 1 44 23 44 1 45 23 45 1 46 23 46 1 47 24 26 2 48 24 47 1 49 25 27 2 50 25 48 1 51 26 27 1 52 26 28 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1