@MOLECULE 72941770 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 4.7900 2.5665 -0.0406 O.3 1 noname -0.2712 2 O2 0.0884 0.0997 -2.6000 O.2 1 noname -0.2926 3 O3 3.0357 -1.2432 2.3245 O.3 1 noname -0.2769 4 O4 3.8418 0.6512 1.0724 O.2 1 noname -0.2887 5 O5 -0.9421 -0.9653 -2.5586 O.3 1 noname -0.2818 6 O6 5.6671 4.4714 -1.2232 O.3 1 noname -0.2833 7 O7 1.8427 3.9094 -4.9651 O.2 1 noname -0.2713 8 O8 3.6140 5.8562 -5.1700 O.2 1 noname -0.2720 9 C1 1.0325 -0.6496 -0.6559 C.2 1 noname 0.0498 10 C2 2.0206 -0.5044 0.3109 C.2 1 noname 0.0517 11 C3 1.9096 1.2553 -1.8385 C.2 1 noname 0.0442 12 C4 2.8977 1.4005 -0.8717 C.2 1 noname 0.0728 13 C5 0.0999 -1.6746 -0.5480 C.2 1 noname 0.0007 14 C6 0.9770 0.2303 -1.7306 C.2 1 noname 0.0895 15 C7 2.9532 0.5207 0.2030 C.2 1 noname 0.1020 16 C8 0.1553 -2.5544 0.5266 C.2 1 noname -0.0063 17 C9 3.8303 2.4255 -0.9796 C.2 1 noname 0.0796 18 C10 3.7748 3.3054 -2.0542 C.2 1 noname 0.0686 19 C11 2.7867 3.1602 -3.0210 C.2 1 noname 0.0409 20 C12 1.8541 2.1351 -2.9131 C.2 1 noname 0.0328 21 C13 2.0761 -1.3842 1.3855 C.2 1 noname 0.0531 22 C14 1.1435 -2.4092 1.4934 C.2 1 noname 0.0098 23 C15 -0.8882 -1.8198 -1.5148 C.2 1 noname 0.0157 24 C16 -0.7773 -3.5795 0.6345 C.2 1 noname -0.0590 25 C17 -1.7654 -3.7247 -0.3323 C.2 1 noname -0.0446 26 C18 4.7075 4.3304 -2.1621 C.2 1 noname 0.0181 27 C19 -1.8209 -2.8448 -1.4069 C.2 1 noname -0.0325 28 C20 2.7312 4.0400 -4.0957 C.2 1 noname 0.1344 29 C21 4.6520 5.2102 -3.2368 C.2 1 noname 0.0899 30 C22 3.6639 5.0650 -4.2036 C.2 1 noname 0.1428 31 C23 -2.7450 -4.8013 -0.2190 C.3 1 noname 0.0002 32 H1 1.1290 2.0286 -3.6226 H 1 noname 0.0638 33 H2 1.1842 -3.0549 2.2820 H 1 noname 0.0656 34 H3 -0.7365 -4.2251 1.4231 H 1 noname 0.0631 35 H4 -2.5459 -2.9514 -2.1164 H 1 noname 0.0653 36 H5 5.3363 5.9624 -3.3160 H 1 noname 0.0692 37 H6 -3.3014 -4.6898 0.7116 H 1 noname 0.0279 38 H7 -3.4342 -4.7557 -1.0621 H 1 noname 0.0279 39 H8 -2.2306 -5.7623 -0.2217 H 1 noname 0.0279 40 H9 5.3353 1.7530 -0.0061 H 1 noname 0.2182 41 H10 2.9313 -1.9401 3.0055 H 1 noname 0.2182 42 H11 -1.6923 -1.2076 -3.1407 H 1 noname 0.2182 43 H12 6.2360 5.2366 -1.4498 H 1 noname 0.2182 @BOND 1 1 17 1 2 1 40 1 3 2 14 2 4 3 21 1 5 3 41 1 6 4 15 2 7 5 23 1 8 5 42 1 9 6 26 1 10 6 43 1 11 7 28 2 12 8 30 2 13 9 10 1 14 9 13 2 15 9 14 1 16 10 15 1 17 10 21 2 18 11 12 2 19 11 14 1 20 11 20 1 21 12 15 1 22 12 17 1 23 13 16 1 24 13 23 1 25 16 22 2 26 16 24 1 27 17 18 2 28 18 19 1 29 18 26 1 30 19 20 2 31 19 28 1 32 20 32 1 33 21 22 1 34 22 33 1 35 23 27 2 36 24 25 2 37 24 34 1 38 25 27 1 39 25 31 1 40 26 29 2 41 27 35 1 42 28 30 1 43 29 30 1 44 29 36 1 45 31 37 1 46 31 38 1 47 31 39 1 @SUBSTRUCTURE 1 noname 1