@MOLECULE 119058383 58 59 1 SMALL USER_CHARGES @ATOM 1 F1 2.4183 -0.4302 4.4617 F 1 noname -0.1676 2 O1 -8.2236 0.1295 -0.4772 O.3 1 noname -0.3926 3 O2 -6.9711 -1.4194 -3.8758 O.3 1 noname -0.3923 4 O3 -2.8112 -3.8954 -0.5633 O.3 1 noname -0.3865 5 O4 -0.5627 -2.5097 0.3823 O.3 1 noname -0.2740 6 O5 -0.8874 0.8942 5.0427 O.3 1 noname -0.2189 7 O6 -2.1987 -0.8658 5.5480 O.2 1 noname -0.2559 8 C1 -6.8582 -1.8297 -0.3086 C.3 1 noname -0.0029 9 C2 -6.1319 -1.5535 -1.6291 C.3 1 noname 0.0086 10 C3 -8.2414 -1.2864 -0.5835 C.3 1 noname 0.0604 11 C4 -7.1501 -2.0775 -2.6304 C.3 1 noname 0.0632 12 C5 -8.5097 -1.6853 -2.0351 C.3 1 noname 0.0001 13 C6 -6.2051 -1.0182 0.8121 C.3 1 noname -0.0291 14 C7 -4.8637 -2.2052 -1.6740 C.2 1 noname -0.0720 15 C8 -6.8830 -1.2760 2.0446 C.2 1 noname -0.0882 16 C9 -3.9285 -1.8604 -0.7922 C.2 1 noname -0.0653 17 C10 -2.6625 -2.4951 -0.7775 C.3 1 noname 0.0961 18 C11 -6.4837 -0.6745 3.1616 C.2 1 noname -0.0883 19 C12 -5.3765 0.2299 3.1301 C.3 1 noname -0.0345 20 C13 -1.8677 -1.8994 0.3611 C.3 1 noname 0.0830 21 C14 -4.2734 -0.2818 4.0587 C.3 1 noname -0.0405 22 C15 -3.0888 0.6858 4.0251 C.3 1 noname 0.0337 23 C16 0.1834 -2.0000 1.3938 C.2 1 noname -0.0025 24 C17 -2.0362 0.1975 4.9112 C.2 1 noname 0.1348 25 C18 0.1561 -2.6377 2.6925 C.2 1 noname -0.0130 26 C19 1.0237 -0.8488 1.1452 C.2 1 noname -0.0130 27 C20 0.9327 -2.0908 3.7585 C.2 1 noname 0.0015 28 C21 1.7996 -0.3033 2.2123 C.2 1 noname 0.0015 29 C22 1.7229 -0.9371 3.4859 C.2 1 noname 0.0105 30 H1 -6.8990 -2.9097 -0.1674 H 1 noname 0.0339 31 H2 -5.9845 -0.4901 -1.8282 H 1 noname 0.0376 32 H3 -8.9937 -1.6641 0.1089 H 1 noname 0.0604 33 H4 -7.0790 -3.1640 -2.6815 H 1 noname 0.0607 34 H5 -9.1781 -2.5459 -2.0578 H 1 noname 0.0319 35 H6 -8.9592 -0.8370 -2.5512 H 1 noname 0.0319 36 H7 -6.2702 0.0441 0.5769 H 1 noname 0.0313 37 H8 -5.1580 -1.3060 0.9063 H 1 noname 0.0313 38 H9 -4.6819 -2.9039 -2.3514 H 1 noname 0.0577 39 H10 -9.1205 0.4817 -0.6556 H 1 noname 0.2104 40 H11 -7.6271 -1.7569 -4.5209 H 1 noname 0.2104 41 H12 -7.6495 -1.9021 2.0663 H 1 noname 0.0572 42 H13 -4.1215 -1.1466 -0.1339 H 1 noname 0.0600 43 H14 -2.1545 -2.2887 -1.7159 H 1 noname 0.0670 44 H15 -6.9530 -0.8529 4.0148 H 1 noname 0.0572 45 H16 -5.7028 1.2154 3.4623 H 1 noname 0.0310 46 H17 -4.9920 0.2983 2.1125 H 1 noname 0.0310 47 H18 -2.3776 -2.0990 1.3036 H 1 noname 0.0602 48 H19 -1.7517 -0.8217 0.2457 H 1 noname 0.0602 49 H20 -4.6579 -0.3503 5.0764 H 1 noname 0.0275 50 H21 -3.9471 -1.2674 3.7266 H 1 noname 0.0275 51 H22 -1.9282 -4.3203 -0.5556 H 1 noname 0.2110 52 H23 -3.4151 1.6714 4.3572 H 1 noname 0.0372 53 H24 -2.7043 0.7542 3.0074 H 1 noname 0.0372 54 H25 -0.4129 -3.4704 2.8450 H 1 noname 0.0651 55 H26 1.0615 -0.4305 0.2157 H 1 noname 0.0651 56 H27 -0.3891 0.8629 5.8860 H 1 noname 0.2213 57 H28 0.9222 -2.5132 4.6869 H 1 noname 0.0654 58 H29 2.3908 0.5151 2.0673 H 1 noname 0.0654 @BOND 1 1 29 1 2 10 2 1 3 2 39 1 4 11 3 1 5 3 40 1 6 17 4 1 7 4 51 1 8 5 20 1 9 5 23 1 10 6 24 1 11 6 56 1 12 7 24 2 13 8 9 1 14 8 10 1 15 8 13 1 16 8 30 1 17 9 11 1 18 9 14 1 19 9 31 1 20 10 12 1 21 10 32 1 22 11 12 1 23 11 33 1 24 12 34 1 25 12 35 1 26 13 15 1 27 13 36 1 28 13 37 1 29 14 16 2 30 14 38 1 31 15 18 2 32 15 41 1 33 16 17 1 34 16 42 1 35 17 20 1 36 17 43 1 37 18 19 1 38 18 44 1 39 19 21 1 40 19 45 1 41 19 46 1 42 20 47 1 43 20 48 1 44 21 22 1 45 21 49 1 46 21 50 1 47 22 24 1 48 22 52 1 49 22 53 1 50 23 25 2 51 23 26 1 52 25 27 1 53 25 54 1 54 26 28 2 55 26 55 1 56 27 29 2 57 27 57 1 58 28 29 1 59 28 58 1 @SUBSTRUCTURE 1 noname 1