@MOLECULE 174422 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 1.9218 3.3091 -1.2269 O.3 1 noname -0.3783 2 C1 1.3952 3.1075 0.1150 C.3 1 noname 0.0625 3 C2 1.5134 2.3645 -2.2665 C.3 1 noname 0.0600 4 C3 1.7050 1.6650 0.6234 C.3 1 noname 0.0380 5 C4 1.3916 0.8837 -1.7923 C.3 1 noname 0.0299 6 N1 2.0547 0.7935 -0.5051 N.3 1 noname -0.0528 7 C5 0.5169 1.1809 1.4758 C.3 1 noname -0.0468 8 C6 3.1612 -0.0071 -0.4163 C.2 1 noname 0.0954 9 N2 4.0974 -0.0532 -1.4163 N.2 1 noname -0.2300 10 N3 3.3301 -0.7986 0.6655 N.2 1 noname -0.2366 11 C7 5.1994 -0.8428 -1.3283 C.2 1 noname 0.0514 12 C8 4.3709 -1.6667 0.8254 C.2 1 noname 0.0567 13 N4 6.1385 -0.8340 -2.3330 N.2 1 noname -0.2040 14 C9 5.3768 -1.6892 -0.1789 C.2 1 noname -0.0113 15 N5 4.2573 -2.5224 1.8997 N.3 1 noname -0.0852 16 C10 7.2683 -1.6134 -2.2978 C.2 1 noname 0.0301 17 C11 6.5473 -2.5170 -0.1497 C.2 1 noname -0.0134 18 C12 4.9797 -2.3437 3.1456 C.3 1 noname 0.0365 19 C13 3.3206 -3.6269 1.7526 C.3 1 noname 0.0284 20 C14 8.1869 -1.5522 -3.3392 C.2 1 noname -0.0382 21 C15 7.4988 -2.4805 -1.2003 C.2 1 noname -0.0099 22 C16 4.0882 -2.5844 4.3957 C.3 1 noname 0.0625 23 C17 6.1769 -3.2957 3.1821 C.3 1 noname -0.0469 24 C18 2.2400 -3.5488 2.8807 C.3 1 noname 0.0599 25 C19 8.3480 -0.3719 -4.0554 C.2 1 noname -0.0113 26 C20 8.9444 -2.6714 -3.6645 C.2 1 noname -0.0221 27 O2 2.6780 -2.9062 4.1321 O.3 1 noname -0.3783 28 C21 9.2666 -0.3107 -5.0968 C.2 1 noname -0.0052 29 C22 9.8630 -2.6102 -4.7059 C.2 1 noname -0.0188 30 C23 10.0241 -1.4298 -5.4221 C.2 1 noname 0.0214 31 C24 9.4358 0.9291 -5.8491 C.3 1 noname 0.0708 32 O3 10.9162 -1.3704 -6.4335 O.3 1 noname -0.2736 33 O4 9.1352 0.6973 -7.2174 O.3 1 noname -0.3914 34 C25 12.1775 -0.9574 -5.9285 C.3 1 noname 0.0423 35 H1 1.9445 3.8063 0.7458 H 1 noname 0.0582 36 H2 0.3137 3.1983 0.0144 H 1 noname 0.0582 37 H3 0.5122 2.6896 -2.5492 H 1 noname 0.0580 38 H4 2.3232 2.3977 -2.9954 H 1 noname 0.0580 39 H5 2.6031 1.5970 1.2373 H 1 noname 0.0493 40 H6 0.3398 0.6664 -1.6064 H 1 noname 0.0459 41 H7 1.9659 0.2552 -2.4729 H 1 noname 0.0459 42 H8 0.7633 1.2813 2.5328 H 1 noname 0.0247 43 H9 -0.3625 1.7835 1.2489 H 1 noname 0.0247 44 H10 0.3092 0.1352 1.2489 H 1 noname 0.0247 45 H11 6.7178 -3.1897 0.6909 H 1 noname 0.0632 46 H12 5.2965 -1.3012 3.1147 H 1 noname 0.0492 47 H13 2.8225 -3.4616 0.7973 H 1 noname 0.0459 48 H14 3.9085 -4.5310 1.9115 H 1 noname 0.0459 49 H15 8.3901 -3.1069 -1.1649 H 1 noname 0.0645 50 H16 4.4788 -3.4758 4.8865 H 1 noname 0.0582 51 H17 4.0504 -1.6378 4.9348 H 1 noname 0.0582 52 H18 6.4421 -3.5065 4.2181 H 1 noname 0.0247 53 H19 5.9169 -4.2259 2.6770 H 1 noname 0.0247 54 H20 7.0247 -2.8327 2.6770 H 1 noname 0.0247 55 H21 1.4462 -2.9010 2.5089 H 1 noname 0.0580 56 H22 2.0151 -4.5755 3.1698 H 1 noname 0.0580 57 H23 7.7540 0.5057 -3.8004 H 1 noname 0.0634 58 H24 8.8181 -3.5970 -3.1029 H 1 noname 0.0630 59 H25 10.4570 -3.4878 -4.9609 H 1 noname 0.0650 60 H26 8.6862 1.6324 -5.4862 H 1 noname 0.0615 61 H27 10.4932 1.1904 -5.8082 H 1 noname 0.0615 62 H28 9.0992 -0.2479 -7.3815 H 1 noname 0.2105 63 H29 12.1529 -0.9654 -4.8388 H 1 noname 0.0535 64 H30 12.9508 -1.6406 -6.2795 H 1 noname 0.0535 65 H31 12.3969 0.0509 -6.2795 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 2 35 1 40 2 36 1 41 3 37 1 42 3 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 29 59 1 64 31 60 1 65 31 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1