@MOLECULE 174768 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 6.4098 5.3802 3.1636 F 1 noname -0.1785 2 C1 6.2945 4.1982 3.8485 C.3 1 noname 0.3497 3 F2 7.5175 3.8430 4.3561 F 1 noname -0.1785 4 O1 5.8348 3.1836 2.9677 O.3 1 noname -0.2235 5 C2 5.7213 2.0197 3.6422 C.2 1 noname 0.0499 6 C3 4.4733 1.7201 4.2738 C.2 1 noname 0.0296 7 C4 6.8548 1.1492 3.6887 C.2 1 noname -0.0027 8 C5 3.4001 2.5996 4.1903 C.2 1 noname 0.0202 9 C6 4.3624 0.4934 4.9913 C.2 1 noname 0.0174 10 C7 6.7234 -0.0748 4.4049 C.2 1 noname -0.0084 11 O2 2.3176 2.3195 4.7493 O.2 1 noname -0.2948 12 N1 3.5258 3.7476 3.5107 N.3 1 noname -0.0859 13 C8 5.4830 -0.4149 5.0723 C.2 1 noname -0.0233 14 C9 5.3282 -1.6073 5.8432 C.2 1 noname 0.0302 15 N2 4.0795 -2.1808 5.9931 N.2 1 noname -0.2033 16 C10 6.4403 -2.2017 6.5273 C.2 1 noname -0.0092 17 C11 3.8261 -3.2745 6.7596 C.2 1 noname 0.0514 18 C12 6.2384 -3.3394 7.3049 C.2 1 noname -0.0133 19 N3 2.5598 -3.7638 6.9394 N.2 1 noname -0.2299 20 C13 4.9309 -3.8805 7.4156 C.2 1 noname -0.0107 21 C14 2.3076 -4.8589 7.7250 C.2 1 noname 0.0954 22 C15 4.6301 -5.0064 8.1980 C.2 1 noname 0.0567 23 N4 3.3675 -5.4413 8.3121 N.2 1 noname -0.2366 24 N5 1.0987 -5.4297 8.0276 N.3 1 noname -0.0528 25 N6 5.4878 -5.6414 8.9665 N.3 1 noname -0.0852 26 C16 -0.0192 -4.5803 8.3992 C.3 1 noname 0.0380 27 C17 1.0062 -6.8851 8.1508 C.3 1 noname 0.0299 28 C18 6.2466 -6.7406 8.4522 C.3 1 noname 0.0365 29 C19 5.4195 -5.2805 10.3432 C.3 1 noname 0.0284 30 C20 -0.7586 -5.1000 9.6758 C.3 1 noname 0.0625 31 C21 -1.0630 -4.4657 7.2763 C.3 1 noname -0.0468 32 C22 0.5182 -7.2798 9.5767 C.3 1 noname 0.0600 33 C23 6.4892 -7.8424 9.5463 C.3 1 noname 0.0625 34 C24 7.5930 -6.2322 7.9329 C.3 1 noname -0.0469 35 C25 4.9638 -6.5591 11.1246 C.3 1 noname 0.0599 36 O3 -0.0937 -6.2066 10.3595 O.3 1 noname -0.3783 37 O4 5.5541 -7.8342 10.6812 O.3 1 noname -0.3783 38 H1 5.6046 4.3455 4.6794 H 1 noname 0.1388 39 H2 7.7900 1.4106 3.1935 H 1 noname 0.0650 40 H3 3.4186 0.2494 5.4790 H 1 noname 0.0638 41 H4 7.5753 -0.7539 4.4424 H 1 noname 0.0630 42 H5 4.4427 4.0849 3.2546 H 1 noname 0.1274 43 H6 2.7038 4.2755 3.2546 H 1 noname 0.1274 44 H7 7.4454 -1.7860 6.4559 H 1 noname 0.0645 45 H8 7.0856 -3.7967 7.8159 H 1 noname 0.0632 46 H9 0.4857 -3.6286 8.5645 H 1 noname 0.0493 47 H10 0.2359 -7.1883 7.4418 H 1 noname 0.0459 48 H11 2.0264 -7.2518 8.0370 H 1 noname 0.0459 49 H12 5.6267 -7.1181 7.6390 H 1 noname 0.0492 50 H13 6.4401 -5.0341 10.6360 H 1 noname 0.0459 51 H14 4.6352 -4.5268 10.4135 H 1 noname 0.0459 52 H15 -0.7462 -4.2881 10.4029 H 1 noname 0.0582 53 H16 -1.7082 -5.5202 9.3442 H 1 noname 0.0582 54 H17 -1.3619 -5.4634 6.9548 H 1 noname 0.0247 55 H18 -1.9355 -3.9262 7.6449 H 1 noname 0.0247 56 H19 -0.6318 -3.9262 6.4330 H 1 noname 0.0247 57 H20 -0.2861 -8.0032 9.4427 H 1 noname 0.0580 58 H21 1.4064 -7.5518 10.1469 H 1 noname 0.0580 59 H22 6.3143 -8.8051 9.0660 H 1 noname 0.0582 60 H23 7.4570 -7.6270 9.9990 H 1 noname 0.0582 61 H24 8.2390 -5.9884 8.7763 H 1 noname 0.0247 62 H25 8.0640 -7.0057 7.3263 H 1 noname 0.0247 63 H26 7.4353 -5.3405 7.3263 H 1 noname 0.0247 64 H27 5.3218 -6.4421 12.1475 H 1 noname 0.0580 65 H28 3.8978 -6.6783 10.9306 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 2 38 1 43 7 39 1 44 9 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 16 44 1 49 18 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1