@MOLECULE 76958001 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0518 -1.7535 1.3050 O.2 1 noname -0.2858 2 O2 -2.8902 2.3561 0.6016 O.2 1 noname -0.2895 3 N1 0.7749 -5.0971 -0.2995 N.3 1 noname -0.2990 4 N2 -2.1300 0.4243 1.8310 N.3 1 noname 0.0768 5 C1 -0.8603 -2.5485 -0.3907 C.3 1 noname -0.0209 6 C2 -0.7253 -1.2633 0.5553 C.3 1 noname 0.0726 7 C3 0.3736 -2.8176 -1.3409 C.3 1 noname -0.0362 8 C4 -1.4497 -3.8943 0.2279 C.3 1 noname -0.0362 9 C5 -0.6139 -0.0856 -0.5200 C.3 1 noname -0.0266 10 C6 -0.6986 -5.2330 -0.0752 C.3 1 noname -0.0011 11 C7 1.3871 -3.8044 -0.7267 C.3 1 noname -0.0011 12 C8 0.3629 -1.3475 1.6472 C.2 1 noname -0.0483 13 C9 -2.0975 -0.9483 1.2481 C.2 1 noname 0.0846 14 C10 -0.7224 1.3903 -0.0603 C.3 1 noname 0.0229 15 C11 1.4947 -5.6168 0.8621 C.3 1 noname 0.0234 16 C12 -2.0177 1.4795 0.7828 C.2 1 noname 0.0798 17 C13 0.5426 -2.5356 2.4762 C.2 1 noname -0.0530 18 C14 1.2346 -0.2283 1.9424 C.2 1 noname -0.0530 19 C15 1.1592 -7.0249 1.0525 C.2 1 noname -0.0487 20 C16 1.5286 -2.6133 3.4979 C.2 1 noname -0.0595 21 C17 2.2296 -0.2635 2.9623 C.2 1 noname -0.0595 22 C18 2.3609 -1.4688 3.7261 C.2 1 noname -0.0614 23 C19 1.7259 -7.7386 2.1021 C.2 1 noname -0.0531 24 C20 0.2732 -7.6518 0.1841 C.2 1 noname -0.0531 25 C21 1.4065 -9.0793 2.2833 C.2 1 noname -0.0595 26 C22 -0.0462 -8.9925 0.3654 C.2 1 noname -0.0595 27 C23 0.5205 -9.7062 1.4149 C.2 1 noname -0.0613 28 H1 -1.6374 -2.2417 -1.0908 H 1 noname 0.0318 29 H2 -2.4982 -3.9944 -0.0526 H 1 noname 0.0283 30 H3 -1.4287 -3.7377 1.3064 H 1 noname 0.0283 31 H4 0.0192 -3.2077 -2.2950 H 1 noname 0.0283 32 H5 0.8669 -1.8779 -1.5892 H 1 noname 0.0283 33 H6 -1.3193 -0.2662 -1.3312 H 1 noname 0.0285 34 H7 0.3471 -0.1969 -1.0221 H 1 noname 0.0285 35 H8 1.8792 -3.3362 0.1258 H 1 noname 0.0430 36 H9 -1.1544 -5.7179 -0.9385 H 1 noname 0.0430 37 H10 -0.8707 -5.9044 0.7661 H 1 noname 0.0430 38 H11 2.2130 -4.0029 -1.4097 H 1 noname 0.0430 39 H12 -0.8117 2.0371 -0.9331 H 1 noname 0.0361 40 H13 0.1352 1.5868 0.5832 H 1 noname 0.0361 41 H14 1.2086 -5.0520 1.7494 H 1 noname 0.0481 42 H15 2.5678 -5.5178 0.6988 H 1 noname 0.0481 43 H16 -2.2143 0.6088 2.7795 H 1 noname 0.1400 44 H17 -0.0625 -3.3411 2.3164 H 1 noname 0.0625 45 H18 1.1312 0.6255 1.3942 H 1 noname 0.0625 46 H19 1.6408 -3.4612 4.0537 H 1 noname 0.0622 47 H20 2.8283 0.5424 3.1425 H 1 noname 0.0622 48 H21 3.0708 -1.5138 4.4572 H 1 noname 0.0622 49 H22 2.3761 -7.2786 2.7393 H 1 noname 0.0626 50 H23 -0.1427 -7.1281 -0.5860 H 1 noname 0.0626 51 H24 1.8223 -9.6030 3.0535 H 1 noname 0.0622 52 H25 -0.6964 -9.4525 -0.2718 H 1 noname 0.0622 53 H26 0.2861 -10.6899 1.5479 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 16 2 3 3 10 1 4 3 11 1 5 3 15 1 6 4 13 1 7 4 16 1 8 4 43 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 28 1 13 6 9 1 14 6 12 1 15 6 13 1 16 7 11 1 17 7 31 1 18 7 32 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 14 1 23 9 33 1 24 9 34 1 25 10 36 1 26 10 37 1 27 11 35 1 28 11 38 1 29 12 17 2 30 12 18 1 31 14 16 1 32 14 39 1 33 14 40 1 34 15 19 1 35 15 41 1 36 15 42 1 37 17 20 1 38 17 44 1 39 18 21 2 40 18 45 1 41 19 23 2 42 19 24 1 43 20 22 2 44 20 46 1 45 21 22 1 46 21 47 1 47 22 48 1 48 23 25 1 49 23 49 1 50 24 26 2 51 24 50 1 52 25 27 2 53 25 51 1 54 26 27 1 55 26 52 1 56 27 53 1 @SUBSTRUCTURE 1 noname 1