@MOLECULE DB05265 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 3.2719 3.0730 -0.3067 S 1 noname -0.0485 2 O1 4.3001 2.8936 0.8928 O.2 1 noname -0.1687 3 O2 3.8459 2.3616 -1.6077 O.2 1 noname -0.1687 4 O3 3.0497 4.7194 -0.6166 O.3 1 noname -0.1486 5 C1 1.7563 2.3570 0.1210 C.2 1 noname 0.0103 6 C2 0.5919 2.6936 -0.6226 C.2 1 noname 0.0252 7 C3 1.6993 1.4423 1.2105 C.2 1 noname 0.0252 8 C4 -0.6712 2.1277 -0.2952 C.2 1 noname -0.0411 9 C5 0.6944 3.6320 -1.7363 C.3 1 noname 0.0281 10 C6 0.4493 0.8414 1.5704 C.2 1 noname -0.0386 11 C7 -0.7181 1.2199 0.8040 C.2 1 noname -0.0140 12 C8 0.9881 2.8629 -3.0259 C.3 1 noname -0.0586 13 C9 -0.6248 4.3926 -1.8853 C.3 1 noname -0.0586 14 C10 0.2784 -0.1336 2.7667 C.3 1 noname -0.0033 15 C11 -2.0604 0.7090 1.1441 C.3 1 noname 0.0131 16 C12 -1.0756 0.2205 3.5412 C.3 1 noname -0.0168 17 C13 1.5048 -0.3208 3.7701 C.3 1 noname -0.0434 18 C14 0.1787 -1.5848 2.2377 C.3 1 noname -0.0552 19 C15 -2.2905 0.6483 2.6784 C.3 1 noname -0.0445 20 C16 -0.8374 1.3503 4.6083 C.3 1 noname 0.0570 21 C17 1.2689 -0.1506 5.3030 C.3 1 noname -0.0514 22 C18 -0.4239 2.5774 3.9339 C.2 1 noname 0.1381 23 C19 0.2291 0.9570 5.6678 C.3 1 noname -0.0381 24 C20 -2.1515 1.6931 5.3130 C.3 1 noname -0.0499 25 O4 -0.1814 3.6062 4.6013 O.2 1 noname -0.2536 26 O5 -0.3036 2.6011 2.5895 O.3 1 noname -0.2171 27 H1 2.9854 5.1957 0.2144 H 1 noname 0.2388 28 H2 2.6067 1.2037 1.7653 H 1 noname 0.0643 29 H3 -1.5666 2.3794 -0.8635 H 1 noname 0.0629 30 H4 1.5095 4.3165 -1.5015 H 1 noname 0.0347 31 H5 0.9432 1.7919 -2.8285 H 1 noname 0.0236 32 H6 0.2475 3.1245 -3.7817 H 1 noname 0.0236 33 H7 1.9830 3.1245 -3.3863 H 1 noname 0.0236 34 H8 -1.0248 4.6232 -0.8980 H 1 noname 0.0236 35 H9 -0.4502 5.3192 -2.4321 H 1 noname 0.0236 36 H10 -1.3393 3.7771 -2.4321 H 1 noname 0.0236 37 H11 -2.7577 1.4449 0.7436 H 1 noname 0.0316 38 H12 -2.0792 -0.3166 0.7756 H 1 noname 0.0316 39 H13 -1.3728 -0.7272 3.9902 H 1 noname 0.0323 40 H14 1.8053 -1.3628 3.6607 H 1 noname 0.0275 41 H15 2.2031 0.4772 3.5177 H 1 noname 0.0275 42 H16 0.1312 -2.2758 3.0794 H 1 noname 0.0239 43 H17 -0.7206 -1.6892 1.6307 H 1 noname 0.0239 44 H18 1.0552 -1.8113 1.6307 H 1 noname 0.0239 45 H19 -2.5077 1.6737 2.9776 H 1 noname 0.0273 46 H20 -3.0366 -0.1324 2.8268 H 1 noname 0.0273 47 H21 0.8330 -1.0904 5.6418 H 1 noname 0.0267 48 H22 2.2202 0.1882 5.7133 H 1 noname 0.0267 49 H23 0.8209 1.8607 5.8133 H 1 noname 0.0277 50 H24 -0.3444 0.5418 6.4966 H 1 noname 0.0277 51 H25 -2.0056 1.6550 6.3925 H 1 noname 0.0241 52 H26 -2.4680 2.6953 5.0243 H 1 noname 0.0241 53 H27 -2.9172 0.9730 5.0243 H 1 noname 0.0241 54 H28 -0.2736 1.7017 2.2550 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 9 12 1 12 9 13 1 13 10 14 1 14 10 11 1 15 11 15 1 16 14 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 1 24 20 23 1 25 20 24 1 26 21 23 1 27 22 25 2 28 22 26 1 29 4 27 1 30 7 28 1 31 8 29 1 32 9 30 1 33 12 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 21 47 1 50 21 48 1 51 23 49 1 52 23 50 1 53 24 51 1 54 24 52 1 55 24 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1