@MOLECULE 91617630 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1737 -2.5723 -0.9924 O.2 1 noname -0.2764 2 O2 -2.0692 0.3606 -4.6408 O.2 1 noname -0.2793 3 O3 -1.7017 1.9578 -0.2153 O.2 1 noname -0.2793 4 O4 0.6240 2.4610 -3.0584 O.2 1 noname -0.2894 5 O5 1.5126 0.6380 0.6056 O.3 1 noname -0.2148 6 O6 3.2185 -0.6649 -0.0760 O.2 1 noname -0.2506 7 N1 -1.8850 -1.2899 -2.8942 N.3 1 noname 0.0944 8 N2 -2.0580 -0.3731 -0.5720 N.3 1 noname 0.0944 9 N3 0.9471 0.4048 -2.2213 N.3 1 noname -0.0669 10 C1 -1.4041 -2.4345 -3.7111 C.3 1 noname 0.0263 11 C2 -3.3716 -0.5994 0.1509 C.3 1 noname 0.0263 12 C3 0.1638 -2.5251 -3.8943 C.3 1 noname -0.0365 13 C4 -4.6610 -0.5003 -0.7630 C.3 1 noname -0.0365 14 C5 -2.2712 -2.5860 -5.0216 C.3 1 noname -0.0365 15 C6 -3.4310 0.1423 1.5632 C.3 1 noname -0.0365 16 C7 -4.7904 0.8287 1.9427 C.3 1 noname -0.0518 17 C8 -5.3584 0.8853 -0.6836 C.3 1 noname -0.0518 18 C9 -1.5105 -2.9607 -6.3202 C.3 1 noname -0.0518 19 C10 0.6676 -1.8634 -5.2001 C.3 1 noname -0.0518 20 C11 -5.6228 1.4083 0.7648 C.3 1 noname -0.0532 21 C12 -0.0932 -2.3213 -6.4865 C.3 1 noname -0.0532 22 C13 -1.6593 -1.5131 -1.4449 C.2 1 noname 0.0482 23 C14 -1.3097 1.2491 -2.5006 C.3 1 noname 0.1804 24 C15 -1.6940 1.0069 -1.0266 C.2 1 noname 0.1015 25 C16 -1.7813 0.1186 -3.4488 C.2 1 noname 0.1015 26 C17 0.1385 1.4012 -2.6072 C.2 1 noname 0.0502 27 C18 2.2324 0.6942 -1.7190 C.3 1 noname 0.0888 28 C19 2.3473 0.1870 -0.3548 C.2 1 noname 0.1423 29 H1 -1.5906 -3.3102 -3.0894 H 1 noname 0.0477 30 H2 -3.3861 -1.6747 0.3286 H 1 noname 0.0477 31 H3 -3.1428 -0.5533 2.3513 H 1 noname 0.0283 32 H4 -3.0699 -3.3070 -4.8475 H 1 noname 0.0283 33 H5 -2.6827 -1.5940 -5.2079 H 1 noname 0.0283 34 H6 0.4722 -3.5704 -3.8742 H 1 noname 0.0283 35 H7 0.6639 -2.0777 -3.0352 H 1 noname 0.0283 36 H8 -5.3681 -1.2798 -0.4793 H 1 noname 0.0283 37 H9 -4.4028 -0.7285 -1.7971 H 1 noname 0.0283 38 H10 -2.6597 0.9111 1.5169 H 1 noname 0.0283 39 H11 -5.4037 0.1302 2.5119 H 1 noname 0.0267 40 H12 -4.5910 1.6282 2.6563 H 1 noname 0.0267 41 H13 0.6032 -0.7794 -5.1064 H 1 noname 0.0267 42 H14 -6.2981 0.8512 -1.2347 H 1 noname 0.0267 43 H15 -4.6634 1.5942 -1.1335 H 1 noname 0.0267 44 H16 -2.1248 -2.7125 -7.1856 H 1 noname 0.0267 45 H17 -1.3403 -4.0356 -6.2588 H 1 noname 0.0267 46 H18 1.7337 -2.0570 -5.3189 H 1 noname 0.0267 47 H19 -6.6850 1.3225 0.9938 H 1 noname 0.0266 48 H20 -5.4084 2.4756 0.7108 H 1 noname 0.0266 49 H21 -0.1496 -1.4908 -7.1902 H 1 noname 0.0266 50 H22 0.5053 -3.0950 -6.9675 H 1 noname 0.0266 51 H23 -1.6373 2.2210 -2.8696 H 1 noname 0.0592 52 H24 0.6482 -0.5156 -2.2876 H 1 noname 0.1316 53 H25 2.3884 1.7730 -1.7199 H 1 noname 0.0541 54 H26 2.9841 0.2179 -2.3483 H 1 noname 0.0541 55 H27 1.2647 0.0545 1.3530 H 1 noname 0.2213 @BOND 1 1 22 2 2 2 25 2 3 3 24 2 4 4 26 2 5 5 28 1 6 5 55 1 7 6 28 2 8 7 10 1 9 7 22 1 10 7 25 1 11 8 11 1 12 8 22 1 13 8 24 1 14 9 26 1 15 9 27 1 16 9 52 1 17 10 12 1 18 10 14 1 19 10 29 1 20 11 13 1 21 11 15 1 22 11 30 1 23 12 19 1 24 12 34 1 25 12 35 1 26 13 17 1 27 13 36 1 28 13 37 1 29 14 18 1 30 14 32 1 31 14 33 1 32 15 16 1 33 15 31 1 34 15 38 1 35 16 20 1 36 16 39 1 37 16 40 1 38 17 20 1 39 17 42 1 40 17 43 1 41 18 21 1 42 18 44 1 43 18 45 1 44 19 21 1 45 19 41 1 46 19 46 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 23 24 1 52 23 25 1 53 23 26 1 54 23 51 1 55 27 28 1 56 27 53 1 57 27 54 1 @SUBSTRUCTURE 1 noname 1