@MOLECULE 119057996 56 55 1 SMALL USER_CHARGES @ATOM 1 O1 -8.2187 7.1513 -0.2190 O.3 1 noname -0.2189 2 O2 -8.8121 5.0035 0.1086 O.2 1 noname -0.2559 3 C1 -0.3326 -2.3750 0.8754 C.3 1 noname -0.0533 4 C2 -1.7983 -1.9363 0.8626 C.3 1 noname -0.0533 5 C3 -0.2549 -3.8879 1.0893 C.3 1 noname -0.0533 6 C4 -1.8761 -0.4234 0.6487 C.3 1 noname -0.0533 7 C5 1.2108 -4.3266 1.1020 C.3 1 noname -0.0533 8 C6 -3.3418 0.0153 0.6359 C.3 1 noname -0.0533 9 C7 1.2886 -5.8396 1.3159 C.3 1 noname -0.0533 10 C8 -3.4195 1.5283 0.4220 C.3 1 noname -0.0533 11 C9 2.7543 -6.2782 1.3287 C.3 1 noname -0.0533 12 C10 -4.8852 1.9669 0.4093 C.3 1 noname -0.0533 13 C11 2.8320 -7.7912 1.5426 C.3 1 noname -0.0533 14 C12 -4.9630 3.4799 0.1954 C.3 1 noname -0.0528 15 C13 4.2977 -8.2298 1.5554 C.3 1 noname -0.0535 16 C14 -6.4287 3.9185 0.1826 C.3 1 noname -0.0439 17 C15 4.3755 -9.7428 1.7693 C.3 1 noname -0.0561 18 C16 -6.5064 5.4315 -0.0313 C.3 1 noname 0.0335 19 C17 5.8412 -10.1814 1.7820 C.3 1 noname -0.0654 20 C18 -7.9051 5.8501 -0.0435 C.2 1 noname 0.1348 21 H1 0.1318 -2.1183 -0.0768 H 1 noname 0.0266 22 H2 0.1918 -1.8662 1.6842 H 1 noname 0.0266 23 H3 -2.3228 -2.4450 0.0537 H 1 noname 0.0266 24 H4 -2.2627 -2.1930 1.8148 H 1 noname 0.0266 25 H5 -0.7793 -4.3967 0.2804 H 1 noname 0.0266 26 H6 -0.7193 -4.1446 2.0414 H 1 noname 0.0266 27 H7 -1.4117 -0.1667 -0.3034 H 1 noname 0.0266 28 H8 -1.3516 0.0854 1.4576 H 1 noname 0.0266 29 H9 1.6752 -4.0699 0.1499 H 1 noname 0.0266 30 H10 1.7353 -3.8179 1.9109 H 1 noname 0.0266 31 H11 -3.8662 -0.4934 -0.1729 H 1 noname 0.0266 32 H12 -3.8062 -0.2414 1.5881 H 1 noname 0.0266 33 H13 0.7641 -6.3483 0.5071 H 1 noname 0.0266 34 H14 0.8242 -6.0962 2.2681 H 1 noname 0.0266 35 H15 -2.9551 1.7849 -0.5301 H 1 noname 0.0266 36 H16 -2.8950 2.0370 1.2309 H 1 noname 0.0266 37 H17 3.2187 -6.0215 0.3766 H 1 noname 0.0266 38 H18 3.2787 -5.7695 2.1376 H 1 noname 0.0266 39 H19 -5.4097 1.4582 -0.3996 H 1 noname 0.0266 40 H20 -5.3496 1.7102 1.3614 H 1 noname 0.0266 41 H21 2.3076 -8.2999 0.7338 H 1 noname 0.0266 42 H22 2.3676 -8.0478 2.4948 H 1 noname 0.0266 43 H23 -4.4986 3.7365 -0.7568 H 1 noname 0.0267 44 H24 -4.4385 3.9886 1.0042 H 1 noname 0.0267 45 H25 4.7621 -7.9731 0.6032 H 1 noname 0.0266 46 H26 4.8222 -7.7211 2.3642 H 1 noname 0.0266 47 H27 -6.9531 3.4098 -0.6263 H 1 noname 0.0272 48 H28 -6.8930 3.6618 1.1347 H 1 noname 0.0272 49 H29 3.8510 -10.2515 0.9604 H 1 noname 0.0264 50 H30 3.9111 -9.9994 2.7214 H 1 noname 0.0264 51 H31 -6.0420 5.6882 -0.9834 H 1 noname 0.0372 52 H32 -5.9819 5.9402 0.7776 H 1 noname 0.0372 53 H33 5.8966 -11.2593 1.9344 H 1 noname 0.0230 54 H34 6.3056 -9.9247 0.8299 H 1 noname 0.0230 55 H35 6.3656 -9.6727 2.5909 H 1 noname 0.0230 56 H36 -9.0327 7.5180 0.1852 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 56 1 3 2 20 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 10 1 21 8 31 1 22 8 32 1 23 9 11 1 24 9 33 1 25 9 34 1 26 10 12 1 27 10 35 1 28 10 36 1 29 11 13 1 30 11 37 1 31 11 38 1 32 12 14 1 33 12 39 1 34 12 40 1 35 13 15 1 36 13 41 1 37 13 42 1 38 14 16 1 39 14 43 1 40 14 44 1 41 15 17 1 42 15 45 1 43 15 46 1 44 16 18 1 45 16 47 1 46 16 48 1 47 17 19 1 48 17 49 1 49 17 50 1 50 18 20 1 51 18 51 1 52 18 52 1 53 19 53 1 54 19 54 1 55 19 55 1 @SUBSTRUCTURE 1 noname 1