@MOLECULE 50396811 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 7.4797 0.0232 0.2357 S 1 noname -0.0613 2 O1 6.9957 -1.4649 0.5171 O.2 1 noname -0.1932 3 O2 8.3746 0.0499 -1.0783 O.2 1 noname -0.1932 4 N1 6.1002 1.0471 0.0155 N.3 1 noname 0.0110 5 C1 8.4481 0.6136 1.6333 C.3 1 noname 0.0604 6 C2 5.5220 1.4052 1.3577 C.3 1 noname 0.0290 7 C3 5.2483 0.5060 -1.0915 C.3 1 noname 0.0290 8 C4 4.1171 0.8005 1.6237 C.3 1 noname 0.0128 9 C5 3.7921 0.9905 -0.9648 C.3 1 noname 0.0128 10 N2 3.2317 0.7607 0.4182 N.3 1 noname -0.2963 11 C6 2.3816 -0.4456 0.5100 C.3 1 noname 0.0251 12 C7 1.2487 -0.3727 -0.4264 C.2 1 noname -0.0293 13 C8 1.1825 -1.2705 -1.5048 C.2 1 noname 0.0174 14 C9 0.2523 0.6067 -0.2347 C.2 1 noname 0.0031 15 N3 0.1449 -1.1449 -2.3777 N.2 1 noname -0.2455 16 C10 -0.7959 0.7865 -1.1619 C.2 1 noname 0.0132 17 C11 -0.8068 -0.1610 -2.2499 C.2 1 noname 0.0633 18 C12 -1.7021 1.8962 -1.0342 C.2 1 noname 0.0827 19 N4 -1.5555 0.0235 -3.3632 N.3 1 noname 0.0181 20 N5 -2.6964 2.1056 -1.9523 N.2 1 noname -0.2172 21 N6 -1.5896 2.7819 0.0177 N.2 1 noname -0.2386 22 C13 -1.1390 0.8274 -4.4021 C.2 1 noname 0.0188 23 C14 -3.6148 3.1056 -1.7976 C.2 1 noname 0.0964 24 C15 -2.4940 3.7828 0.1996 C.2 1 noname 0.0686 25 C16 -1.9892 0.9613 -5.5277 C.2 1 noname -0.0060 26 C17 0.1033 1.5497 -4.4206 C.2 1 noname 0.0133 27 N7 -3.5088 3.9145 -0.7057 N.2 1 noname -0.2274 28 N8 -4.5933 3.2860 -2.6952 N.3 1 noname -0.0771 29 C18 -2.3823 4.6939 1.3350 C.3 1 noname 0.0696 30 N9 -1.5833 1.7660 -6.5692 N.2 1 noname -0.2411 31 C19 0.5085 2.3753 -5.4985 C.2 1 noname 0.0543 32 C20 -0.3888 2.4620 -6.5916 C.2 1 noname 0.0234 33 F1 1.6400 3.0172 -5.4853 F 1 noname -0.1567 34 H1 8.8356 -0.2380 2.1925 H 1 noname 0.0440 35 H2 9.2792 1.2182 1.2700 H 1 noname 0.0440 36 H3 7.8161 1.2182 2.2838 H 1 noname 0.0440 37 H4 6.1942 0.9540 2.0876 H 1 noname 0.0458 38 H5 5.3915 2.4870 1.3328 H 1 noname 0.0458 39 H6 5.6458 0.9354 -2.0111 H 1 noname 0.0458 40 H7 5.2349 -0.5755 -0.9563 H 1 noname 0.0458 41 H8 4.2757 -0.2436 1.8935 H 1 noname 0.0444 42 H9 3.6174 1.4735 2.3203 H 1 noname 0.0444 43 H10 3.8117 2.0717 -1.1015 H 1 noname 0.0444 44 H11 3.1983 0.3673 -1.6334 H 1 noname 0.0444 45 H12 2.9969 -1.2832 0.1816 H 1 noname 0.0481 46 H13 1.9514 -0.4451 1.5115 H 1 noname 0.0481 47 H14 1.9252 -2.0527 -1.6619 H 1 noname 0.0843 48 H15 0.2934 1.2400 0.6515 H 1 noname 0.0635 49 H16 -2.4459 -0.4498 -3.4201 H 1 noname 0.1358 50 H17 -2.9491 0.4488 -5.5918 H 1 noname 0.0856 51 H18 0.7771 1.4665 -3.5679 H 1 noname 0.0671 52 H19 -4.8033 4.2142 -3.0335 H 1 noname 0.1273 53 H20 -5.1207 2.4939 -3.0335 H 1 noname 0.1273 54 H21 -2.2917 4.1176 2.2557 H 1 noname 0.0312 55 H22 -1.5002 5.3221 1.2113 H 1 noname 0.0312 56 H23 -3.2716 5.3221 1.3855 H 1 noname 0.0312 57 H24 -0.1565 3.0738 -7.4633 H 1 noname 0.0870 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 33 1 36 31 32 1 37 5 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 11 45 1 49 11 46 1 50 13 47 1 51 14 48 1 52 19 49 1 53 25 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1