@MOLECULE 57273971 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9240 3.2407 0.5076 O.3 1 noname -0.3786 2 O2 -6.7616 5.2931 -0.5117 O.3 1 noname -0.2041 3 O3 -8.0035 7.0495 0.1555 O.2 1 noname -0.2550 4 C1 4.0177 0.6965 2.9644 C.3 1 noname -0.0533 5 C2 2.5662 0.3622 2.6143 C.3 1 noname -0.0533 6 C3 4.7644 -0.5893 3.3250 C.3 1 noname -0.0533 7 C4 1.8195 1.6480 2.2538 C.3 1 noname -0.0533 8 C5 6.2159 -0.2550 3.6750 C.3 1 noname -0.0533 9 C6 0.3680 1.3137 1.9037 C.3 1 noname -0.0532 10 C7 6.9626 -1.5408 4.0356 C.3 1 noname -0.0533 11 C8 -0.3787 2.5994 1.5432 C.3 1 noname -0.0511 12 C9 8.4141 -1.2065 4.3856 C.3 1 noname -0.0533 13 C10 -1.8302 2.2652 1.1931 C.3 1 noname -0.0296 14 C11 9.1608 -2.4923 4.7462 C.3 1 noname -0.0535 15 C12 10.6123 -2.1580 5.0963 C.3 1 noname -0.0561 16 C13 -2.5769 3.5509 0.8325 C.3 1 noname 0.0468 17 C14 11.3590 -3.4438 5.4568 C.3 1 noname -0.0654 18 C15 -4.6171 4.4340 0.1730 C.3 1 noname 0.0733 19 C16 -6.0685 4.0997 -0.1771 C.3 1 noname 0.0878 20 C17 -6.0979 3.1415 -1.3694 C.3 1 noname -0.0358 21 C18 -7.3934 5.9991 0.4500 C.2 1 noname 0.1398 22 C19 -7.3640 5.5356 1.8342 C.3 1 noname 0.0220 23 H1 4.0385 1.3792 3.8139 H 1 noname 0.0266 24 H2 4.4988 1.1679 2.1074 H 1 noname 0.0266 25 H3 2.0851 -0.1093 3.4713 H 1 noname 0.0266 26 H4 2.5453 -0.3205 1.7649 H 1 noname 0.0266 27 H5 4.2833 -1.0608 4.1819 H 1 noname 0.0266 28 H6 4.7435 -1.2720 2.4755 H 1 noname 0.0266 29 H7 1.8403 2.3307 3.1032 H 1 noname 0.0266 30 H8 2.3006 2.1194 1.3968 H 1 noname 0.0266 31 H9 6.2367 0.4277 4.5245 H 1 noname 0.0266 32 H10 6.6970 0.2164 2.8181 H 1 noname 0.0266 33 H11 -0.1131 0.8422 2.7607 H 1 noname 0.0266 34 H12 0.3471 0.6310 1.0543 H 1 noname 0.0266 35 H13 6.4815 -2.0123 4.8925 H 1 noname 0.0266 36 H14 6.9417 -2.2235 3.1861 H 1 noname 0.0266 37 H15 -0.3579 3.2821 2.3926 H 1 noname 0.0267 38 H16 0.1024 3.0709 0.6862 H 1 noname 0.0267 39 H17 8.4349 -0.5238 5.2351 H 1 noname 0.0266 40 H18 8.8952 -0.7350 3.5287 H 1 noname 0.0266 41 H19 -2.3113 1.7937 2.0500 H 1 noname 0.0290 42 H20 -1.8511 1.5825 0.3436 H 1 noname 0.0290 43 H21 8.6797 -2.9637 5.6032 H 1 noname 0.0266 44 H22 9.1399 -3.1750 3.8967 H 1 noname 0.0266 45 H23 10.6331 -1.4753 5.9457 H 1 noname 0.0264 46 H24 11.0934 -1.6865 4.2393 H 1 noname 0.0264 47 H25 -2.5561 4.2336 1.6820 H 1 noname 0.0566 48 H26 -2.0958 4.0224 -0.0244 H 1 noname 0.0566 49 H27 12.3930 -3.2056 5.7062 H 1 noname 0.0230 50 H28 10.8779 -3.9152 6.3138 H 1 noname 0.0230 51 H29 11.3381 -4.1265 4.6074 H 1 noname 0.0230 52 H30 -4.5962 5.1167 1.0225 H 1 noname 0.0593 53 H31 -4.1360 4.9055 -0.6840 H 1 noname 0.0593 54 H32 -6.5496 3.6283 0.6799 H 1 noname 0.0631 55 H33 -5.5658 2.2255 -1.1126 H 1 noname 0.0258 56 H34 -7.1319 2.9033 -1.6188 H 1 noname 0.0258 57 H35 -5.6167 3.6129 -2.2264 H 1 noname 0.0258 58 H36 -8.3822 5.3541 2.1783 H 1 noname 0.0336 59 H37 -6.8984 6.2954 2.4620 H 1 noname 0.0336 60 H38 -6.7894 4.6114 1.8958 H 1 noname 0.0336 @BOND 1 1 16 1 2 1 18 1 3 2 19 1 4 2 21 1 5 3 21 2 6 4 5 1 7 4 6 1 8 4 23 1 9 4 24 1 10 5 7 1 11 5 25 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 9 1 17 7 29 1 18 7 30 1 19 8 10 1 20 8 31 1 21 8 32 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 12 1 26 10 35 1 27 10 36 1 28 11 13 1 29 11 37 1 30 11 38 1 31 12 14 1 32 12 39 1 33 12 40 1 34 13 16 1 35 13 41 1 36 13 42 1 37 14 15 1 38 14 43 1 39 14 44 1 40 15 17 1 41 15 45 1 42 15 46 1 43 16 47 1 44 16 48 1 45 17 49 1 46 17 50 1 47 17 51 1 48 18 19 1 49 18 52 1 50 18 53 1 51 19 20 1 52 19 54 1 53 20 55 1 54 20 56 1 55 20 57 1 56 21 22 1 57 22 58 1 58 22 59 1 59 22 60 1 @SUBSTRUCTURE 1 noname 1