@MOLECULE 76968370 51 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.7206 0.3166 -0.8668 O.3 1 noname -0.2718 2 O2 8.0925 2.4943 -5.0476 O.3 1 noname -0.2075 3 O3 7.7219 -0.7834 -2.7905 O.3 1 noname -0.2851 4 O4 7.6917 1.3487 -7.0340 O.2 1 noname -0.2547 5 C1 4.2154 -2.5169 -2.6811 C.2 1 noname -0.0353 6 C2 3.1093 -0.9554 -1.1325 C.2 1 noname 0.0024 7 C3 3.8489 -1.1910 -2.2961 C.2 1 noname -0.0214 8 C4 3.7515 0.8745 -0.0780 C.3 1 noname 0.0718 9 C5 3.8739 -3.5803 -1.8227 C.2 1 noname -0.0630 10 C6 2.7497 -2.0380 -0.3085 C.2 1 noname -0.0320 11 C7 4.9126 -2.8332 -3.8553 C.2 1 noname -0.0471 12 C8 7.4921 -1.1639 -5.7719 C.2 1 noname 0.0011 13 C9 3.1294 -3.3464 -0.6543 C.2 1 noname -0.0494 14 C10 3.4851 2.2292 0.3234 C.2 1 noname -0.0662 15 C11 4.2971 2.9752 1.1036 C.2 1 noname -0.0717 16 C12 5.6398 -1.8892 -4.4816 C.2 1 noname -0.0549 17 C13 6.5515 -2.1002 -5.4538 C.2 1 noname -0.0445 18 C14 7.7410 0.0342 -5.0744 C.2 1 noname 0.0663 19 C15 8.2750 -1.5189 -6.9384 C.3 1 noname -0.0389 20 C16 3.9335 4.3135 1.4489 C.3 1 noname -0.0441 21 C17 5.5740 2.5931 1.6870 C.3 1 noname -0.0441 22 C18 7.8346 1.3053 -5.7930 C.2 1 noname 0.1087 23 C19 7.8367 0.1565 -3.7258 C.2 1 noname 0.0069 24 C20 8.7979 3.5702 -5.6487 C.3 1 noname 0.0457 25 C21 8.9974 -1.3506 -2.5302 C.3 1 noname 0.0415 26 H1 4.0559 -0.3545 -2.8471 H 1 noname 0.0656 27 H2 3.9065 0.2572 0.8069 H 1 noname 0.0617 28 H3 4.7174 0.8151 -0.5796 H 1 noname 0.0617 29 H4 4.1443 -4.5573 -2.0518 H 1 noname 0.0628 30 H5 2.2030 -1.8467 0.5264 H 1 noname 0.0650 31 H6 4.9268 -3.7758 -4.1694 H 1 noname 0.0628 32 H7 2.8451 -4.1248 -0.0617 H 1 noname 0.0623 33 H8 2.6206 2.5895 -0.0304 H 1 noname 0.0599 34 H9 5.5369 -0.9538 -4.1903 H 1 noname 0.0622 35 H10 6.4947 -3.0034 -5.8955 H 1 noname 0.0625 36 H11 7.6152 -1.6299 -7.7989 H 1 noname 0.0280 37 H12 8.7942 -2.4596 -6.7550 H 1 noname 0.0280 38 H13 9.0046 -0.7343 -7.1388 H 1 noname 0.0280 39 H14 2.9875 4.3048 1.9903 H 1 noname 0.0276 40 H15 3.8271 4.9069 0.5408 H 1 noname 0.0276 41 H16 4.7087 4.7496 2.0791 H 1 noname 0.0276 42 H17 5.4316 1.7332 2.3416 H 1 noname 0.0276 43 H18 5.9738 3.4268 2.2642 H 1 noname 0.0276 44 H19 6.2732 2.3329 0.8923 H 1 noname 0.0276 45 H20 8.0168 1.0709 -3.3919 H 1 noname 0.0903 46 H21 8.8981 4.3848 -4.9314 H 1 noname 0.0536 47 H22 8.2493 3.9211 -6.5228 H 1 noname 0.0536 48 H23 9.7878 3.2304 -5.9532 H 1 noname 0.0536 49 H24 8.9033 -2.1203 -1.7642 H 1 noname 0.0534 50 H25 9.3913 -1.7941 -3.4446 H 1 noname 0.0534 51 H26 9.6767 -0.5725 -2.1819 H 1 noname 0.0534 @BOND 1 1 6 1 2 1 8 1 3 2 22 1 4 2 24 1 5 3 23 1 6 3 25 1 7 4 22 2 8 5 7 2 9 5 9 1 10 5 11 1 11 6 7 1 12 6 10 2 13 7 26 1 14 8 14 1 15 8 27 1 16 8 28 1 17 9 13 2 18 9 29 1 19 10 13 1 20 10 30 1 21 11 16 2 22 11 31 1 23 12 17 2 24 12 18 1 25 12 19 1 26 13 32 1 27 14 15 2 28 14 33 1 29 15 20 1 30 15 21 1 31 16 17 1 32 16 34 1 33 17 35 1 34 18 22 1 35 18 23 2 36 19 36 1 37 19 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 20 41 1 42 21 42 1 43 21 43 1 44 21 44 1 45 23 45 1 46 24 46 1 47 24 47 1 48 24 48 1 49 25 49 1 50 25 50 1 51 25 51 1 @SUBSTRUCTURE 1 noname 1