@MOLECULE 112500451 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7213 -1.7356 -0.9852 O.3 1 noname -0.3866 2 O2 -4.8145 -1.5484 0.4302 O.3 1 noname -0.2456 3 O3 -5.9650 -3.4200 1.2550 O.2 1 noname -0.2505 4 O4 -8.9576 -8.4792 2.4147 O.2 1 noname -0.3025 5 N1 -2.9150 -0.4864 0.4747 N.3 1 noname -0.0625 6 N2 -3.9860 -0.7666 -0.3139 N.3 1 noname -0.0735 7 N3 -4.4851 -2.4008 2.6432 N.3 1 noname 0.0756 8 N4 -5.6882 -4.3259 3.3242 N.2 1 noname -0.1577 9 C1 -1.7209 0.2210 0.1426 C.3 1 noname 0.0586 10 C2 -0.5156 -0.7845 0.0636 C.3 1 noname 0.0962 11 C3 -1.8960 1.1312 -1.1019 C.3 1 noname -0.0448 12 C4 0.8319 -0.1270 0.0165 C.2 1 noname -0.0418 13 C5 -3.0289 -1.0292 1.6462 C.2 1 noname -0.0370 14 C6 -4.1671 -1.6772 1.5989 C.2 1 noname -0.0225 15 C7 1.4928 0.2349 1.2471 C.2 1 noname -0.0486 16 C8 1.4468 0.1693 -1.2517 C.2 1 noname -0.0486 17 C9 2.7583 0.8929 1.2142 C.2 1 noname -0.0582 18 C10 2.7097 0.8298 -1.2993 C.2 1 noname -0.0582 19 C11 3.3405 1.1805 -0.0623 C.2 1 noname -0.0610 20 C12 -5.3982 -3.3822 2.3685 C.2 1 noname 0.1020 21 C13 -6.5523 -5.2431 3.0507 C.2 1 noname 0.0295 22 C14 -6.7099 -6.1838 4.0149 C.2 1 noname 0.0111 23 C15 -7.2337 -5.4010 1.8621 C.2 1 noname 0.0111 24 C16 -7.4649 -7.2834 3.8381 C.2 1 noname 0.0351 25 C17 -8.0127 -6.4574 1.5894 C.2 1 noname 0.0351 26 C18 -8.2112 -7.4931 2.5966 C.2 1 noname 0.0698 27 H1 -1.5352 0.9203 0.9634 H 1 noname 0.0514 28 H2 -0.5396 -1.4120 0.9638 H 1 noname 0.0669 29 H3 -0.9581 1.6459 -1.3105 H 1 noname 0.0248 30 H4 -2.6780 1.8654 -0.9079 H 1 noname 0.0248 31 H5 -2.1750 0.5218 -1.9615 H 1 noname 0.0248 32 H6 -2.3976 -0.9679 2.4064 H 1 noname 0.0807 33 H7 -3.6759 -1.2862 -1.1375 H 1 noname 0.1763 34 H8 1.0543 0.0197 2.1425 H 1 noname 0.0626 35 H9 0.9777 -0.0941 -2.1182 H 1 noname 0.0626 36 H10 0.0386 -2.3533 -1.0197 H 1 noname 0.2109 37 H11 3.2359 1.1519 2.0774 H 1 noname 0.0622 38 H12 3.1527 1.0470 -2.1920 H 1 noname 0.0622 39 H13 4.2428 1.6553 -0.0917 H 1 noname 0.0622 40 H14 -4.1098 -2.2551 3.5257 H 1 noname 0.1412 41 H15 -7.1426 -4.6961 1.1729 H 1 noname 0.0646 42 H16 -6.2514 -6.0563 4.8831 H 1 noname 0.0646 43 H17 -8.4524 -6.5344 0.7057 H 1 noname 0.0664 44 H18 -7.5164 -7.9607 4.5584 H 1 noname 0.0664 @BOND 1 1 10 1 2 1 36 1 3 2 6 1 4 2 14 1 5 3 20 2 6 4 26 2 7 5 6 1 8 5 9 1 9 5 13 1 10 6 33 1 11 7 14 1 12 7 20 1 13 7 40 1 14 8 20 1 15 8 21 2 16 9 10 1 17 9 11 1 18 9 27 1 19 10 12 1 20 10 28 1 21 11 29 1 22 11 30 1 23 11 31 1 24 12 15 2 25 12 16 1 26 13 14 2 27 13 32 1 28 15 17 1 29 15 34 1 30 16 18 2 31 16 35 1 32 17 19 2 33 17 37 1 34 18 19 1 35 18 38 1 36 19 39 1 37 21 22 1 38 21 23 1 39 22 24 2 40 22 42 1 41 23 25 2 42 23 41 1 43 24 26 1 44 24 44 1 45 25 26 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1