@MOLECULE 76962184 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.9655 4.9866 2.3074 O.3 1 noname -0.1973 2 O2 -0.1084 5.0329 2.9037 O.2 1 noname -0.2872 3 O3 4.2336 -4.8426 1.3529 O.2 1 noname -0.3007 4 O4 4.3652 5.7907 3.8825 O.2 1 noname -0.2543 5 C1 2.0342 3.4268 0.5149 C.3 1 noname 0.0079 6 C2 1.6733 2.3331 1.5805 C.3 1 noname -0.0192 7 C3 1.6691 0.8692 1.0024 C.3 1 noname -0.0152 8 C4 3.1583 0.4851 0.7282 C.3 1 noname -0.0252 9 C5 3.4782 3.0633 -0.0330 C.3 1 noname -0.0440 10 C6 1.8231 4.7343 1.4341 C.3 1 noname 0.1386 11 C7 3.3499 -1.0865 0.5421 C.3 1 noname -0.0033 12 C8 3.7460 1.5260 -0.3248 C.3 1 noname -0.0484 13 C9 0.4404 2.8610 2.3437 C.3 1 noname 0.0132 14 C10 0.6774 4.2899 2.2775 C.2 1 noname 0.1565 15 C11 1.0627 3.4393 -0.7330 C.3 1 noname -0.0561 16 C12 0.9191 -0.0536 1.8143 C.2 1 noname -0.0670 17 C13 2.4570 -1.8666 1.5228 C.2 1 noname -0.0249 18 C14 4.9024 -1.4725 0.7126 C.3 1 noname -0.0362 19 C15 1.2784 -1.3384 2.0514 C.2 1 noname -0.0521 20 C16 1.5076 6.0920 0.7230 C.3 1 noname -0.0274 21 C17 2.9500 -1.5066 -0.9190 C.3 1 noname -0.0552 22 C18 5.1940 -2.6809 1.6563 C.3 1 noname 0.0110 23 C19 2.8592 -3.1063 1.8896 C.2 1 noname 0.0306 24 C20 4.0825 -3.6196 1.5695 C.2 1 noname 0.0961 25 C21 0.2861 -2.0285 2.9035 C.3 1 noname -0.0398 26 C22 3.1940 5.7488 3.4451 C.2 1 noname 0.1424 27 C23 2.1711 6.4378 4.2352 C.3 1 noname 0.0221 28 H1 2.4588 2.3548 2.3575 H 1 noname 0.0320 29 H2 1.1133 0.8406 0.0648 H 1 noname 0.0352 30 H3 3.7029 0.7050 1.6521 H 1 noname 0.0318 31 H4 4.2381 3.4081 0.6687 H 1 noname 0.0273 32 H5 3.6606 3.6151 -0.9639 H 1 noname 0.0273 33 H6 3.3486 1.3029 -1.3177 H 1 noname 0.0270 34 H7 4.8304 1.3895 -0.3769 H 1 noname 0.0270 35 H8 -0.5142 2.6684 1.8452 H 1 noname 0.0350 36 H9 0.4322 2.5169 3.3893 H 1 noname 0.0350 37 H10 1.3604 4.2135 -1.4369 H 1 noname 0.0237 38 H11 0.0267 3.6179 -0.4463 H 1 noname 0.0237 39 H12 1.0936 2.5188 -1.3062 H 1 noname 0.0237 40 H13 0.0611 0.3206 2.1490 H 1 noname 0.0581 41 H14 5.3725 -1.7505 -0.2420 H 1 noname 0.0280 42 H15 5.4979 -0.6263 1.0873 H 1 noname 0.0280 43 H16 0.5903 6.0497 0.1356 H 1 noname 0.0265 44 H17 1.3645 6.8776 1.4654 H 1 noname 0.0265 45 H18 2.3400 6.3996 0.0911 H 1 noname 0.0265 46 H19 3.0907 -2.5796 -1.0626 H 1 noname 0.0239 47 H20 1.9143 -1.2623 -1.1599 H 1 noname 0.0239 48 H21 3.5896 -1.0171 -1.6650 H 1 noname 0.0239 49 H22 5.2226 -2.3102 2.6947 H 1 noname 0.0350 50 H23 6.1529 -3.1745 1.4418 H 1 noname 0.0350 51 H24 2.3459 -3.7091 2.4818 H 1 noname 0.0663 52 H25 0.4571 -3.0883 3.1184 H 1 noname 0.0279 53 H26 -0.7095 -1.8999 2.4788 H 1 noname 0.0279 54 H27 0.2288 -1.4694 3.8374 H 1 noname 0.0279 55 H28 2.1827 6.0566 5.2563 H 1 noname 0.0336 56 H29 1.1906 6.2619 3.7928 H 1 noname 0.0336 57 H30 2.3788 7.5078 4.2446 H 1 noname 0.0336 @BOND 1 10 1 1 2 1 26 1 3 2 14 2 4 3 24 2 5 4 26 2 6 5 6 1 7 5 9 1 8 5 10 1 9 5 15 1 10 6 7 1 11 6 13 1 12 6 28 1 13 7 8 1 14 7 16 1 15 7 29 1 16 8 11 1 17 8 12 1 18 8 30 1 19 9 12 1 20 9 31 1 21 9 32 1 22 10 14 1 23 10 20 1 24 11 17 1 25 11 18 1 26 11 21 1 27 12 33 1 28 12 34 1 29 13 14 1 30 13 35 1 31 13 36 1 32 15 37 1 33 15 38 1 34 15 39 1 35 16 19 2 36 16 40 1 37 17 19 1 38 17 23 2 39 18 22 1 40 18 41 1 41 18 42 1 42 19 25 1 43 20 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 24 1 50 22 49 1 51 22 50 1 52 23 24 1 53 23 51 1 54 25 52 1 55 25 53 1 56 25 54 1 57 26 27 1 58 27 55 1 59 27 56 1 60 27 57 1 @SUBSTRUCTURE 1 noname 1