@MOLECULE 119025830 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 8.2010 3.8889 -2.5290 O.3 1 noname -0.2637 2 O2 4.4317 4.2410 1.4697 O.3 1 noname -0.2784 3 O3 5.3686 0.0293 -0.2324 O.3 1 noname -0.2722 4 O4 7.8037 2.0871 -4.0627 O.3 1 noname -0.2808 5 C1 8.2513 4.9796 -3.4877 C.3 1 noname 0.0878 6 C2 7.1708 3.8881 -1.6302 C.2 1 noname 0.0111 7 C3 6.4069 2.7057 -1.3340 C.2 1 noname 0.0048 8 C4 6.9375 5.1683 -1.0444 C.2 1 noname 0.0007 9 C5 8.2531 6.2366 -2.7419 C.2 1 noname -0.0485 10 C6 9.5221 4.7851 -4.3215 C.3 1 noname -0.0319 11 C7 7.0988 4.9362 -4.5230 C.3 1 noname -0.0319 12 C8 6.5830 1.3824 -1.9769 C.2 1 noname 0.0148 13 C9 7.6230 6.2940 -1.5556 C.2 1 noname -0.0314 14 C10 5.4228 2.9220 -0.3269 C.2 1 noname -0.0068 15 C11 5.9887 5.2747 -0.0147 C.2 1 noname -0.0100 16 C12 5.2307 4.1520 0.3531 C.2 1 noname -0.0042 17 C13 6.0429 0.1652 -1.4086 C.2 1 noname 0.0217 18 C14 7.2650 1.1785 -3.2350 C.2 1 noname 0.0206 19 C15 6.7751 -1.2012 -3.2943 C.2 1 noname -0.0353 20 C16 6.0417 -1.0473 -2.1279 C.2 1 noname -0.0342 21 C17 7.4146 -0.0880 -3.8388 C.2 1 noname -0.0351 22 C18 6.8171 -2.4952 -3.9939 C.3 1 noname -0.0093 23 C19 5.8522 -2.5482 -5.0885 C.2 1 noname -0.0809 24 C20 5.7206 -3.5808 -5.9532 C.2 1 noname -0.0805 25 C21 3.0340 4.3228 1.2002 C.3 1 noname 0.0423 26 C22 6.2206 -0.2445 0.8909 C.3 1 noname 0.0423 27 C23 4.6635 -3.6056 -6.9288 C.3 1 noname -0.0442 28 C24 6.5645 -4.7545 -6.0040 C.3 1 noname -0.0442 29 H1 8.6689 7.0586 -3.1058 H 1 noname 0.0606 30 H2 9.5999 5.5856 -5.0572 H 1 noname 0.0263 31 H3 9.4770 3.8240 -4.8337 H 1 noname 0.0263 32 H4 10.3932 4.8074 -3.6668 H 1 noname 0.0263 33 H5 7.1950 5.7777 -5.2091 H 1 noname 0.0263 34 H6 6.1421 4.9977 -4.0044 H 1 noname 0.0263 35 H7 7.1490 4.0028 -5.0836 H 1 noname 0.0263 36 H8 7.6316 7.1502 -1.0500 H 1 noname 0.0627 37 H9 4.7769 2.1982 -0.0689 H 1 noname 0.0657 38 H10 5.8364 6.1670 0.4621 H 1 noname 0.0657 39 H11 5.5095 -1.8468 -1.7610 H 1 noname 0.0653 40 H12 7.9735 -0.1820 -4.7049 H 1 noname 0.0653 41 H13 7.8203 -2.6641 -4.3854 H 1 noname 0.0359 42 H14 6.5513 -3.3234 -3.3371 H 1 noname 0.0359 43 H15 5.2315 -1.7623 -5.1736 H 1 noname 0.0578 44 H16 8.5629 1.6877 -4.5366 H 1 noname 0.2182 45 H17 2.4860 4.3897 2.1400 H 1 noname 0.0535 46 H18 2.8313 5.2083 0.5977 H 1 noname 0.0535 47 H19 2.7160 3.4330 0.6568 H 1 noname 0.0535 48 H20 5.6145 -0.3399 1.7918 H 1 noname 0.0535 49 H21 6.9310 0.5727 1.0158 H 1 noname 0.0535 50 H22 6.7629 -1.1740 0.7176 H 1 noname 0.0535 51 H23 7.5937 -4.4537 -6.2001 H 1 noname 0.0276 52 H24 6.2210 -5.4147 -6.8003 H 1 noname 0.0276 53 H25 4.7532 -2.7390 -7.5839 H 1 noname 0.0276 54 H26 3.6995 -3.5788 -6.4207 H 1 noname 0.0276 55 H27 4.7368 -4.5178 -7.5209 H 1 noname 0.0276 56 H28 6.5148 -5.2793 -5.0500 H 1 noname 0.0276 @BOND 1 1 5 1 2 1 6 1 3 2 16 1 4 2 25 1 5 3 17 1 6 3 26 1 7 4 18 1 8 4 44 1 9 5 9 1 10 5 10 1 11 5 11 1 12 6 7 1 13 6 8 2 14 7 12 1 15 7 14 2 16 8 13 1 17 8 15 1 18 9 13 2 19 9 29 1 20 10 30 1 21 10 31 1 22 10 32 1 23 11 33 1 24 11 34 1 25 11 35 1 26 12 17 1 27 12 18 2 28 13 36 1 29 14 16 1 30 14 37 1 31 15 16 2 32 15 38 1 33 17 20 2 34 18 21 1 35 19 20 1 36 19 21 2 37 19 22 1 38 20 39 1 39 21 40 1 40 22 23 1 41 22 41 1 42 22 42 1 43 23 24 2 44 23 43 1 45 24 27 1 46 24 28 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 53 1 54 27 54 1 55 27 55 1 56 28 51 1 57 28 52 1 58 28 56 1 @SUBSTRUCTURE 1 noname 1