@MOLECULE 125419 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 7.4255 -0.4773 0.1162 S 1 noname -0.0613 2 O1 6.8330 -1.9133 0.4554 O.2 1 noname -0.1932 3 O2 8.2996 -0.5642 -1.2091 O.2 1 noname -0.1932 4 N1 6.1255 0.6421 -0.1218 N.3 1 noname 0.0110 5 C1 8.4578 0.0832 1.4801 C.3 1 noname 0.0604 6 C2 5.6062 1.1009 1.2164 C.3 1 noname 0.0290 7 C3 5.1938 0.1105 -1.1682 C.3 1 noname 0.0290 8 C4 4.1542 0.5807 1.5609 C.3 1 noname 0.0128 9 C5 3.7698 0.7127 -0.9874 C.3 1 noname 0.0128 10 N2 3.2199 0.5431 0.3973 N.3 1 noname -0.2963 11 C6 2.2774 -0.5831 0.5135 C.3 1 noname 0.0251 12 C7 1.1750 -0.4430 -0.4482 C.2 1 noname -0.0297 13 C8 1.0760 -1.3017 -1.5754 C.2 1 noname 0.0173 14 C9 0.3078 0.6495 -0.3108 C.2 1 noname 0.0030 15 N3 0.1224 -1.0287 -2.5074 N.2 1 noname -0.2460 16 C10 -0.6783 0.9375 -1.2741 C.2 1 noname 0.0127 17 C11 -0.7441 0.0259 -2.3772 C.2 1 noname 0.0632 18 C12 -1.5372 2.0690 -1.0669 C.2 1 noname 0.0827 19 N4 -1.6713 0.0830 -3.3369 N.3 1 noname 0.0094 20 N5 -2.5559 2.2848 -1.9553 N.2 1 noname -0.2172 21 N6 -1.3856 2.9219 -0.0013 N.2 1 noname -0.2386 22 C13 -1.2127 0.8202 -4.3577 C.2 1 noname -0.0169 23 C14 -3.4092 3.3199 -1.7867 C.2 1 noname 0.0964 24 C15 -2.2363 3.9690 0.1828 C.2 1 noname 0.0686 25 C16 -2.0069 1.0230 -5.4803 C.2 1 noname 0.0008 26 C17 0.0571 1.3819 -4.2939 C.2 1 noname -0.0526 27 N7 -3.2426 4.1537 -0.7180 N.2 1 noname -0.2274 28 N8 -4.4064 3.5252 -2.6579 N.3 1 noname -0.0771 29 C18 -2.0745 4.8726 1.3181 C.3 1 noname 0.0696 30 C19 -1.5312 1.7876 -6.5392 C.2 1 noname 0.0420 31 C20 0.5328 2.1465 -5.3528 C.2 1 noname -0.0229 32 F1 -2.2745 1.9775 -7.5899 F 1 noname -0.1583 33 C21 -0.2614 2.3494 -6.4754 C.2 1 noname 0.0047 34 N9 0.1972 3.0865 -7.4962 N.3 1 noname -0.1316 35 C22 1.0648 4.0816 -7.2674 C.2 1 noname 0.1285 36 O3 1.4926 4.7692 -8.2196 O.2 1 noname -0.2771 37 C23 1.5106 4.3628 -5.9058 C.3 1 noname 0.0098 38 H1 8.8593 -0.7802 2.0106 H 1 noname 0.0440 39 H2 9.2793 0.6846 1.0907 H 1 noname 0.0440 40 H3 7.8600 0.6846 2.1649 H 1 noname 0.0440 41 H4 6.2804 0.6521 1.9459 H 1 noname 0.0458 42 H5 5.5380 2.1855 1.1323 H 1 noname 0.0458 43 H6 5.5786 0.4722 -2.1217 H 1 noname 0.0458 44 H7 5.1171 -0.9609 -0.9826 H 1 noname 0.0458 45 H8 4.2565 -0.4611 1.8647 H 1 noname 0.0444 46 H9 3.7132 1.3068 2.2438 H 1 noname 0.0444 47 H10 3.8670 1.7895 -1.1263 H 1 noname 0.0444 48 H11 3.1043 0.1380 -1.6315 H 1 noname 0.0444 49 H12 2.8272 -1.4788 0.2243 H 1 noname 0.0481 50 H13 1.8319 -0.5137 1.5059 H 1 noname 0.0481 51 H14 1.7268 -2.1634 -1.7241 H 1 noname 0.0843 52 H15 0.4026 1.2903 0.5658 H 1 noname 0.0635 53 H16 -2.5773 -0.3615 -3.2970 H 1 noname 0.1357 54 H17 -3.0027 0.5825 -5.5303 H 1 noname 0.0670 55 H18 0.6799 1.2229 -3.4136 H 1 noname 0.0639 56 H19 -4.6058 4.4593 -2.9862 H 1 noname 0.1273 57 H20 -4.9586 2.7459 -2.9862 H 1 noname 0.1273 58 H21 -1.9445 4.2903 2.2303 H 1 noname 0.0312 59 H22 -1.1980 5.5011 1.1602 H 1 noname 0.0312 60 H23 -2.9602 5.5011 1.4114 H 1 noname 0.0312 61 H24 1.5285 2.5870 -5.3028 H 1 noname 0.0641 62 H25 -0.1112 2.8920 -8.4381 H 1 noname 0.1371 63 H26 1.6831 3.4243 -5.3789 H 1 noname 0.0324 64 H27 2.4366 4.9370 -5.9379 H 1 noname 0.0324 65 H28 0.7450 4.9370 -5.3841 H 1 noname 0.0324 @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 1 35 30 33 2 36 31 33 1 37 33 34 1 38 34 35 1 39 35 36 2 40 35 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 8 46 1 50 9 47 1 51 9 48 1 52 11 49 1 53 11 50 1 54 13 51 1 55 14 52 1 56 19 53 1 57 25 54 1 58 26 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 31 61 1 65 34 62 1 66 37 63 1 67 37 64 1 68 37 65 1 @SUBSTRUCTURE 1 noname 1