@MOLECULE 91810625 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 0.2376 -1.6045 -0.7111 O.3 1 noname 0.0000 2 O2 3.4746 1.5390 -0.5112 O.3 1 noname 0.0000 3 O3 -3.5125 0.2368 0.0072 O.3 1 noname 0.0000 4 O4 -4.2299 2.4156 0.4882 O.2 1 noname 0.0000 5 N1 0.5775 -0.3889 -0.1903 N.3 1 noname 0.0000 6 N2 -7.3400 0.0382 -1.9043 N.3 1 noname 0.0000 7 C1 0.0957 0.7623 -1.0832 C.3 1 noname 0.0000 8 C2 0.0154 -0.1978 1.2249 C.3 1 noname 0.0000 9 C3 1.3931 1.8917 0.7854 C.3 1 noname 0.0000 10 C4 0.5540 2.1569 -0.5125 C.3 1 noname 0.0000 11 C5 0.4810 1.1772 1.8418 C.3 1 noname 0.0000 12 C6 2.0882 -0.4283 -0.1483 C.3 1 noname 0.0000 13 C7 2.5942 0.9367 0.4327 C.3 1 noname 0.0000 14 C8 -1.4553 0.7680 -1.1922 C.3 1 noname 0.0000 15 C9 -1.5362 -0.2572 1.2050 C.3 1 noname 0.0000 16 C10 -2.1768 0.7227 0.1904 C.3 1 noname 0.0000 17 C11 -4.4622 1.2965 -0.0180 C.2 1 noname 0.0000 18 C12 -5.7257 0.9842 -0.6761 C.2 1 noname 0.0000 19 C13 -6.7387 1.9257 -0.8291 C.2 1 noname 0.0000 20 C14 -6.1052 -0.1685 -1.3846 C.2 1 noname 0.0000 21 C15 -7.7572 1.2844 -1.5606 C.2 1 noname 0.0000 22 C16 -6.7897 3.3164 -0.4687 C.2 1 noname 0.0000 23 C17 -8.9450 1.9787 -1.9444 C.2 1 noname 0.0000 24 C18 -7.9258 4.0234 -0.9148 C.2 1 noname 0.0000 25 C19 -8.9853 3.3663 -1.6350 C.2 1 noname 0.0000 26 H1 0.4869 0.6584 -2.0996 H 1 noname 0.0000 27 H2 0.3405 -0.9974 1.8963 H 1 noname 0.0000 28 H3 1.7525 2.8360 1.1941 H 1 noname 0.0000 29 H4 -0.3234 2.7533 -0.2623 H 1 noname 0.0000 30 H5 1.0794 2.6951 -1.3014 H 1 noname 0.0000 31 H6 -0.3916 1.7973 2.0471 H 1 noname 0.0000 32 H7 0.9529 0.9825 2.8049 H 1 noname 0.0000 33 H8 2.4125 -1.2419 0.5005 H 1 noname 0.0000 34 H9 2.5720 -0.5993 -1.1099 H 1 noname 0.0000 35 H10 3.1882 0.7397 1.3286 H 1 noname 0.0000 36 H11 -1.7776 1.6527 -1.7414 H 1 noname 0.0000 37 H12 -1.7301 -0.1496 -1.7124 H 1 noname 0.0000 38 H13 -1.9206 -0.0490 2.2035 H 1 noname 0.0000 39 H14 -1.8017 -1.2609 0.8733 H 1 noname 0.0000 40 H15 -2.0953 1.7181 0.6558 H 1 noname 0.0000 41 H16 3.8362 2.3695 -0.1370 H 1 noname 0.0000 42 H17 -5.5471 -1.0157 -1.4898 H 1 noname 0.0000 43 H18 -7.8432 -0.5993 -2.4348 H 1 noname 0.0000 44 H19 -6.0514 3.7634 0.0750 H 1 noname 0.0000 45 H20 -9.7187 1.5071 -2.4127 H 1 noname 0.0000 46 H21 -7.9983 5.0226 -0.7230 H 1 noname 0.0000 47 H22 -9.7921 3.9145 -1.9333 H 1 noname 0.0000 48 H23 0.6468 -1.7069 -1.5956 H 1 noname 0.0000 @BOND 1 1 5 1 2 1 48 1 3 2 13 1 4 2 41 1 5 3 16 1 6 3 17 1 7 4 17 2 8 5 7 1 9 5 8 1 10 5 12 1 11 6 20 1 12 6 21 1 13 6 43 1 14 7 10 1 15 7 14 1 16 7 26 1 17 8 11 1 18 8 15 1 19 8 27 1 20 9 10 1 21 9 11 1 22 9 13 1 23 9 28 1 24 10 29 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 13 1 29 12 33 1 30 12 34 1 31 13 35 1 32 14 16 1 33 14 36 1 34 14 37 1 35 15 16 1 36 15 38 1 37 15 39 1 38 16 40 1 39 17 18 1 40 18 19 1 41 18 20 2 42 19 21 1 43 19 22 2 44 20 42 1 45 21 23 2 46 22 24 1 47 22 44 1 48 23 25 1 49 23 45 1 50 24 25 2 51 24 46 1 52 25 47 1 @SUBSTRUCTURE 1 noname 1