@MOLECULE 76962610 61 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.0312 -1.0396 -0.1694 O.3 1 noname -0.3328 2 O2 4.5192 -2.2020 0.5351 O.3 1 noname -0.3749 3 O3 3.3131 4.6198 -4.2564 O.2 1 noname -0.2945 4 N1 3.0270 0.1523 0.5642 N.3 1 noname -0.0332 5 N2 1.4094 0.2110 -2.1761 N.3 1 noname -0.0266 6 N3 4.2094 -1.3132 -2.0767 N.3 1 noname -0.3141 7 N4 4.3683 5.2524 -2.1337 N.3 1 noname -0.0736 8 C1 2.2791 -1.1091 0.5702 C.3 1 noname 0.1661 9 C2 3.1894 -2.2664 0.0150 C.3 1 noname 0.1185 10 C3 1.0538 -1.0515 -1.6098 C.3 1 noname 0.1321 11 C4 3.2865 -2.3165 -1.5336 C.3 1 noname 0.0415 12 C5 1.8999 -2.2048 -2.1984 C.3 1 noname 0.0088 13 C6 3.0037 1.0775 -0.4368 C.2 1 noname -0.0516 14 C7 2.2710 1.1086 -1.6448 C.2 1 noname -0.0482 15 C8 3.9045 2.1275 -0.1671 C.2 1 noname 0.0020 16 C9 2.4262 2.1730 -2.5484 C.2 1 noname 0.0128 17 C10 3.9567 0.5927 1.4764 C.2 1 noname -0.0701 18 C11 1.6759 -1.5104 1.9532 C.3 1 noname -0.0155 19 C12 0.9709 0.6917 -3.3824 C.2 1 noname -0.0674 20 C13 4.5415 1.8051 1.0230 C.2 1 noname -0.0158 21 C14 4.0112 3.2209 -1.0659 C.2 1 noname 0.0168 22 C15 3.2954 3.2386 -2.2514 C.2 1 noname 0.0243 23 C16 1.6847 1.8800 -3.6876 C.2 1 noname -0.0124 24 C17 4.8156 4.4297 -0.9887 C.3 1 noname 0.0296 25 C18 4.3745 0.0118 2.7158 C.2 1 noname -0.0371 26 C19 3.6111 4.3992 -3.0626 C.2 1 noname 0.0212 27 C20 5.5820 2.4661 1.7492 C.2 1 noname -0.0347 28 C21 0.0157 0.1521 -4.3008 C.2 1 noname -0.0386 29 C22 1.5845 2.5332 -4.9576 C.2 1 noname -0.0324 30 C23 4.2461 -1.4230 -3.5341 C.3 1 noname -0.0160 31 C24 5.2892 -3.2681 -0.0006 C.3 1 noname 0.0363 32 C25 5.3890 0.6675 3.4663 C.2 1 noname -0.0489 33 C26 5.9878 1.8675 2.9809 C.2 1 noname -0.0502 34 C27 -0.1434 0.8214 -5.5437 C.2 1 noname -0.0474 35 C28 0.6525 1.9762 -5.8743 C.2 1 noname -0.0517 36 H1 2.7823 -3.2390 0.3090 H 1 noname 0.0668 37 H2 0.0223 -1.2519 -1.9052 H 1 noname 0.0824 38 H3 3.6898 -3.2916 -1.8084 H 1 noname 0.0495 39 H4 1.3633 -3.1462 -2.0800 H 1 noname 0.0327 40 H5 2.0079 -2.0804 -3.2759 H 1 noname 0.0327 41 H6 2.4790 -1.6184 2.6822 H 1 noname 0.0278 42 H7 0.9845 -0.7365 2.2864 H 1 noname 0.0278 43 H8 1.1433 -2.4565 1.8566 H 1 noname 0.0278 44 H9 5.1458 -1.4721 -1.6993 H 1 noname 0.1222 45 H10 4.5966 4.9529 -0.0579 H 1 noname 0.0483 46 H11 5.8912 4.2597 -0.9415 H 1 noname 0.0483 47 H12 3.9538 -0.8539 3.0535 H 1 noname 0.0642 48 H13 6.0133 3.3235 1.4039 H 1 noname 0.0629 49 H14 -0.5291 -0.6794 -4.0723 H 1 noname 0.0642 50 H15 4.5453 6.1987 -2.2526 H 1 noname 0.1317 51 H16 2.1489 3.3502 -5.1907 H 1 noname 0.0629 52 H17 4.9317 -0.6777 -3.9374 H 1 noname 0.0391 53 H18 3.2474 -1.2535 -3.9365 H 1 noname 0.0391 54 H19 4.5867 -2.4196 -3.8149 H 1 noname 0.0391 55 H20 6.3033 -3.2190 0.3960 H 1 noname 0.0529 56 H21 4.8358 -4.2194 0.2778 H 1 noname 0.0529 57 H22 5.3195 -3.1842 -1.0870 H 1 noname 0.0529 58 H23 5.6908 0.2765 4.3587 H 1 noname 0.0623 59 H24 6.7258 2.3103 3.5283 H 1 noname 0.0622 60 H25 -0.8324 0.4788 -6.2133 H 1 noname 0.0623 61 H26 0.5437 2.4063 -6.7927 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 10 1 3 9 2 1 4 2 31 1 5 3 26 2 6 4 8 1 7 4 13 1 8 4 17 1 9 5 10 1 10 5 14 1 11 5 19 1 12 11 6 1 13 6 30 1 14 6 44 1 15 7 24 1 16 7 26 1 17 7 50 1 18 8 9 1 19 8 18 1 20 9 11 1 21 9 36 1 22 10 12 1 23 10 37 1 24 11 12 1 25 11 38 1 26 12 39 1 27 12 40 1 28 13 14 2 29 13 15 1 30 14 16 1 31 15 20 1 32 15 21 2 33 16 22 2 34 16 23 1 35 17 20 1 36 17 25 2 37 18 41 1 38 18 42 1 39 18 43 1 40 19 23 1 41 19 28 2 42 20 27 2 43 21 22 1 44 21 24 1 45 22 26 1 46 23 29 2 47 24 45 1 48 24 46 1 49 25 32 1 50 25 47 1 51 27 33 1 52 27 48 1 53 28 34 1 54 28 49 1 55 29 35 1 56 29 51 1 57 30 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 31 57 1 63 32 33 2 64 32 58 1 65 33 59 1 66 34 35 2 67 34 60 1 68 35 61 1 @SUBSTRUCTURE 1 noname 1