@MOLECULE 76968662 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.2353 -5.0626 -1.0386 O.3 1 noname -0.2700 2 O2 3.0481 -2.5155 -5.0938 O.3 1 noname -0.1995 3 O3 -0.4965 -0.9829 -3.9391 O.2 1 noname -0.2940 4 N1 -0.5102 -7.3686 2.3259 N.3 1 noname -0.3092 5 C1 0.6216 -4.5187 0.2149 C.3 1 noname 0.0905 6 C2 -0.1062 -5.1958 1.2842 C.3 1 noname -0.0091 7 C3 0.2186 -6.6906 1.2551 C.3 1 noname 0.0004 8 C4 0.2968 -3.0238 0.2440 C.2 1 noname -0.0421 9 C5 0.9083 -4.4366 -2.0274 C.2 1 noname 0.0060 10 C6 1.3138 -2.0953 0.4330 C.2 1 noname -0.0488 11 C7 -1.0151 -2.5944 0.0815 C.2 1 noname -0.0488 12 C8 1.0841 -2.6358 -3.6608 C.2 1 noname 0.0274 13 C9 0.3470 -3.2718 -2.6229 C.2 1 noname 0.0205 14 C10 -0.1999 -8.7970 2.2980 C.3 1 noname -0.0136 15 C11 -1.9470 -7.1782 2.1340 C.3 1 noname -0.0136 16 C12 2.3640 -3.1626 -4.0930 C.2 1 noname 0.0292 17 C13 2.1656 -4.9560 -2.4528 C.2 1 noname -0.0019 18 C14 2.9135 -4.3304 -3.4913 C.2 1 noname -0.0013 19 C15 1.0187 -0.7372 0.4595 C.2 1 noname -0.0583 20 C16 -1.3102 -1.2363 0.1080 C.2 1 noname -0.0583 21 C17 0.5979 -1.4680 -4.2991 C.2 1 noname 0.0902 22 C18 -0.2932 -0.3077 0.2970 C.2 1 noname -0.0610 23 C19 2.5716 -1.3881 -5.7259 C.2 1 noname 0.0081 24 C20 1.3284 -0.8400 -5.3372 C.2 1 noname 0.0703 25 C21 3.3103 -0.7923 -6.7414 C.2 1 noname -0.0276 26 C22 3.2202 0.5784 -6.9541 C.2 1 noname -0.0336 27 C23 4.1392 -1.5671 -7.5444 C.2 1 noname -0.0336 28 C24 3.9589 1.1742 -7.9696 C.2 1 noname -0.0527 29 C25 4.8779 -0.9713 -8.5599 C.2 1 noname -0.0527 30 C26 4.7878 0.3994 -8.7726 C.2 1 noname -0.0527 31 H1 1.6928 -4.6606 0.3580 H 1 noname 0.0660 32 H2 -1.1774 -5.0538 1.1411 H 1 noname 0.0310 33 H3 0.1903 -4.7782 2.2465 H 1 noname 0.0310 34 H4 -0.0779 -7.1081 0.2929 H 1 noname 0.0431 35 H5 1.2898 -6.8326 1.3982 H 1 noname 0.0431 36 H6 2.2765 -2.4104 0.5522 H 1 noname 0.0626 37 H7 -1.7614 -3.2758 -0.0571 H 1 noname 0.0626 38 H8 -0.5539 -2.9051 -2.3157 H 1 noname 0.0658 39 H9 -0.7432 -9.3025 3.0964 H 1 noname 0.0394 40 H10 -0.4964 -9.2146 1.3358 H 1 noname 0.0394 41 H11 0.8713 -8.9390 2.4411 H 1 noname 0.0394 42 H12 -2.4903 -7.6837 2.9323 H 1 noname 0.0394 43 H13 -2.2435 -7.5958 1.1718 H 1 noname 0.0394 44 H14 -2.1783 -6.1133 2.1547 H 1 noname 0.0394 45 H15 2.5376 -5.7932 -2.0043 H 1 noname 0.0651 46 H16 3.8122 -4.7062 -3.7938 H 1 noname 0.0651 47 H17 1.7649 -0.0558 0.5981 H 1 noname 0.0622 48 H18 -2.2729 -0.9211 -0.0112 H 1 noname 0.0622 49 H19 -0.5098 0.6889 0.3164 H 1 noname 0.0622 50 H20 0.9632 -0.0059 -5.7968 H 1 noname 0.0691 51 H21 2.6120 1.1470 -6.3649 H 1 noname 0.0629 52 H22 4.2053 -2.5730 -7.3883 H 1 noname 0.0629 53 H23 3.8928 2.1800 -8.1256 H 1 noname 0.0622 54 H24 5.4862 -1.5399 -9.1491 H 1 noname 0.0622 55 H25 5.3299 0.8366 -9.5178 H 1 noname 0.0622 @BOND 1 5 1 1 2 1 9 1 3 2 16 1 4 2 23 1 5 3 21 2 6 4 7 1 7 4 14 1 8 4 15 1 9 5 6 1 10 5 8 1 11 5 31 1 12 6 7 1 13 6 32 1 14 6 33 1 15 7 34 1 16 7 35 1 17 8 10 2 18 8 11 1 19 9 13 2 20 9 17 1 21 10 19 1 22 10 36 1 23 11 20 2 24 11 37 1 25 12 13 1 26 12 16 2 27 12 21 1 28 13 38 1 29 14 39 1 30 14 40 1 31 14 41 1 32 15 42 1 33 15 43 1 34 15 44 1 35 16 18 1 36 17 18 2 37 17 45 1 38 18 46 1 39 19 22 2 40 19 47 1 41 20 22 1 42 20 48 1 43 21 24 1 44 22 49 1 45 23 24 2 46 23 25 1 47 24 50 1 48 25 26 2 49 25 27 1 50 26 28 1 51 26 51 1 52 27 29 2 53 27 52 1 54 28 30 2 55 28 53 1 56 29 30 1 57 29 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1