@MOLECULE 119058044 50 52 1 SMALL USER_CHARGES @ATOM 1 F1 3.9817 4.7643 5.7370 F 1 noname -0.1658 2 O1 0.1061 -3.7645 1.3101 O.3 1 noname -0.2044 3 O2 3.3233 -0.9920 0.9450 O.2 1 noname -0.2820 4 O3 0.0718 -4.2957 -0.8783 O.2 1 noname -0.2479 5 N1 1.7543 -1.7528 -0.4665 N.3 1 noname -0.0572 6 N2 1.3176 2.6165 0.6195 N.3 1 noname 0.0124 7 N3 2.1913 1.6489 0.6239 N.2 1 noname -0.2517 8 C1 2.6976 -3.8107 -1.2680 C.3 1 noname -0.0216 9 C2 1.9551 -3.1072 -0.1301 C.3 1 noname 0.1027 10 C3 0.2668 0.6986 0.2862 C.2 1 noname 0.0233 11 C4 0.1017 2.0845 0.4202 C.2 1 noname -0.0420 12 C5 1.6271 0.4430 0.4012 C.2 1 noname 0.0706 13 C6 4.0519 -3.1338 -1.4885 C.3 1 noname -0.0607 14 C7 2.9155 -5.2804 -0.9029 C.3 1 noname -0.0607 15 C8 2.2679 -0.7869 0.3074 C.2 1 noname 0.0540 16 C9 1.6013 3.9866 0.7942 C.3 1 noname 0.0071 17 C10 0.6628 -3.7532 0.0803 C.2 1 noname 0.1483 18 C11 -0.8392 -0.2020 0.2351 C.2 1 noname -0.0222 19 C12 -1.1883 2.6960 0.4945 C.2 1 noname -0.0319 20 C13 2.2286 4.1915 2.0966 C.2 1 noname -0.0497 21 C14 -2.1354 0.3855 0.3682 C.2 1 noname -0.0508 22 C15 -2.3066 1.8055 0.4896 C.2 1 noname -0.0487 23 C16 1.6250 5.0192 3.0361 C.2 1 noname -0.0390 24 C17 3.4293 3.5590 2.3969 C.2 1 noname -0.0390 25 C18 2.2221 5.2143 4.2761 C.2 1 noname -0.0066 26 C19 4.0264 3.7541 3.6369 C.2 1 noname -0.0066 27 C20 3.4228 4.5817 4.5764 C.2 1 noname 0.0189 28 C21 -0.7364 -4.8396 1.6983 C.3 1 noname 0.0454 29 H1 2.1065 -3.7470 -2.1816 H 1 noname 0.0318 30 H2 2.5461 -3.1709 0.7835 H 1 noname 0.0581 31 H3 1.2444 -1.5201 -1.2582 H 1 noname 0.1323 32 H4 3.4445 -5.7816 -1.7135 H 1 noname 0.0234 33 H5 1.9507 -5.7627 -0.7458 H 1 noname 0.0234 34 H6 4.5809 -3.6350 -2.2991 H 1 noname 0.0234 35 H7 3.8967 -2.0867 -1.7485 H 1 noname 0.0234 36 H8 4.6429 -3.1975 -0.5748 H 1 noname 0.0234 37 H9 3.5065 -5.3441 0.0107 H 1 noname 0.0234 38 H10 0.6751 4.5589 0.7429 H 1 noname 0.0541 39 H11 2.2787 4.3204 0.0081 H 1 noname 0.0541 40 H12 -0.7120 -1.2064 0.1109 H 1 noname 0.0630 41 H13 -1.3040 3.7080 0.5478 H 1 noname 0.0643 42 H14 -2.9576 -0.2181 0.3772 H 1 noname 0.0622 43 H15 -3.2483 2.1882 0.5744 H 1 noname 0.0623 44 H16 0.7439 5.4833 2.8157 H 1 noname 0.0627 45 H17 3.8722 2.9516 1.7075 H 1 noname 0.0627 46 H18 1.7792 5.8216 4.9655 H 1 noname 0.0653 47 H19 4.9075 3.2899 3.8573 H 1 noname 0.0653 48 H20 -1.0893 -4.6754 2.7164 H 1 noname 0.0536 49 H21 -1.5898 -4.8948 1.0224 H 1 noname 0.0536 50 H22 -0.1768 -5.7740 1.6540 H 1 noname 0.0536 @BOND 1 1 27 1 2 2 17 1 3 2 28 1 4 3 15 2 5 4 17 2 6 5 9 1 7 5 15 1 8 5 31 1 9 6 7 1 10 6 11 1 11 6 16 1 12 7 12 2 13 8 9 1 14 8 13 1 15 8 14 1 16 8 29 1 17 9 17 1 18 9 30 1 19 10 11 1 20 10 12 1 21 10 18 2 22 11 19 2 23 12 15 1 24 13 34 1 25 13 35 1 26 13 36 1 27 14 32 1 28 14 33 1 29 14 37 1 30 16 20 1 31 16 38 1 32 16 39 1 33 18 21 1 34 18 40 1 35 19 22 1 36 19 41 1 37 20 23 2 38 20 24 1 39 21 22 2 40 21 42 1 41 22 43 1 42 23 25 1 43 23 44 1 44 24 26 2 45 24 45 1 46 25 27 2 47 25 46 1 48 26 27 1 49 26 47 1 50 28 48 1 51 28 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1