@MOLECULE 119057585 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9209 -1.5497 0.0067 O.3 1 noname -0.1951 2 O2 -4.1974 -3.1554 -0.7370 O.3 1 noname -0.2051 3 O3 -4.2442 0.8238 0.2906 O.2 1 noname -0.2621 4 O4 -1.8923 1.7913 1.8952 O.2 1 noname -0.2706 5 O5 -1.9309 -3.9144 0.1624 O.2 1 noname -0.2573 6 O6 -6.0387 -3.0524 -2.0299 O.2 1 noname -0.2582 7 C1 -3.2371 -1.4129 0.6322 C.3 1 noname 0.1679 8 C2 -2.4435 -1.7661 3.0577 C.3 1 noname -0.0336 9 C3 -3.5232 -2.1467 1.9945 C.3 1 noname -0.0102 10 C4 -2.2704 -0.2296 3.2605 C.3 1 noname 0.0167 11 C5 -3.4147 0.1166 0.9024 C.2 1 noname 0.1966 12 C6 -4.3652 -1.8037 -0.3355 C.3 1 noname 0.0941 13 C7 -2.4613 0.6840 2.0077 C.2 1 noname 0.1923 14 C8 -1.1000 -2.3831 2.6638 C.3 1 noname -0.0619 15 C9 -1.3041 -2.8595 -0.0758 C.2 1 noname 0.0910 16 C10 -5.0768 -3.7197 -1.5918 C.2 1 noname 0.0879 17 C11 0.1110 -2.8520 -0.4599 C.2 1 noname -0.0032 18 C12 -4.9125 -5.0428 -1.9848 C.2 1 noname -0.0033 19 C13 1.0651 -2.0616 0.2816 C.2 1 noname -0.0057 20 C14 0.5258 -3.6937 -1.5402 C.2 1 noname -0.0057 21 C15 -5.8180 -5.6239 -2.8649 C.2 1 noname -0.0060 22 C16 -3.8429 -5.7849 -1.4977 C.2 1 noname -0.0060 23 C17 2.4526 -2.1254 -0.0589 C.2 1 noname -0.0427 24 C18 1.9186 -3.7741 -1.8893 C.2 1 noname -0.0427 25 C19 2.8592 -2.9899 -1.1381 C.2 1 noname -0.0352 26 C20 -5.6537 -6.9470 -3.2580 C.2 1 noname -0.0428 27 C21 -3.6786 -7.1080 -1.8907 C.2 1 noname -0.0428 28 C22 -4.5841 -7.6891 -2.7708 C.2 1 noname -0.0355 29 H1 -2.6854 -2.2368 4.0107 H 1 noname 0.0305 30 H2 -4.5097 -1.8620 2.3604 H 1 noname 0.0305 31 H3 -3.4874 -3.2287 1.8669 H 1 noname 0.0305 32 H4 -2.9298 0.1079 4.0601 H 1 noname 0.0354 33 H5 -1.2928 -0.0210 3.6950 H 1 noname 0.0354 34 H6 -5.3276 -1.6896 0.1634 H 1 noname 0.0609 35 H7 -4.3317 -1.1573 -1.2125 H 1 noname 0.0609 36 H8 -0.3468 -2.1175 3.4056 H 1 noname 0.0233 37 H9 -1.1979 -3.4677 2.6176 H 1 noname 0.0233 38 H10 -0.7982 -2.0036 1.6876 H 1 noname 0.0233 39 H11 0.7512 -1.4610 1.0439 H 1 noname 0.0631 40 H12 -0.1642 -4.2350 -2.0610 H 1 noname 0.0631 41 H13 -6.6029 -5.0794 -3.2224 H 1 noname 0.0631 42 H14 -3.1785 -5.3585 -0.8518 H 1 noname 0.0631 43 H15 3.1400 -1.5708 0.4513 H 1 noname 0.0622 44 H16 2.2314 -4.3740 -2.6526 H 1 noname 0.0622 45 H17 3.8492 -3.0469 -1.3768 H 1 noname 0.0622 46 H18 -6.3181 -7.3735 -3.9038 H 1 noname 0.0622 47 H19 -2.8937 -7.6525 -1.5332 H 1 noname 0.0622 48 H20 -4.4635 -8.6600 -3.0592 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 15 1 3 2 12 1 4 2 16 1 5 3 11 2 6 4 13 2 7 5 15 2 8 6 16 2 9 7 9 1 10 7 11 1 11 7 12 1 12 8 9 1 13 8 10 1 14 8 14 1 15 8 29 1 16 9 30 1 17 9 31 1 18 10 13 1 19 10 32 1 20 10 33 1 21 11 13 1 22 12 34 1 23 12 35 1 24 14 36 1 25 14 37 1 26 14 38 1 27 15 17 1 28 16 18 1 29 17 19 2 30 17 20 1 31 18 21 2 32 18 22 1 33 19 23 1 34 19 39 1 35 20 24 2 36 20 40 1 37 21 26 1 38 21 41 1 39 22 27 2 40 22 42 1 41 23 25 2 42 23 43 1 43 24 25 1 44 24 44 1 45 25 45 1 46 26 28 2 47 26 46 1 48 27 28 1 49 27 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1