@MOLECULE 76970846 72 74 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.9276 -2.6930 -6.1860 Br 1 noname -0.0508 2 F1 -2.1634 1.3637 12.1583 F 1 noname -0.1636 3 O1 -3.1298 -4.4324 0.1513 O.3 1 noname -0.1988 4 O2 -4.0655 -6.3986 0.4744 O.2 1 noname -0.2533 5 O3 0.2626 -0.3361 6.6360 O.2 1 noname -0.2978 6 N1 -2.0276 -1.1847 2.1817 N.3 1 noname -0.3030 7 C1 -2.4016 -3.1930 -0.1059 C.3 1 noname 0.1053 8 C2 -1.1380 -3.1294 0.8130 C.3 1 noname -0.0061 9 C3 -3.5484 -2.1856 0.3124 C.3 1 noname -0.0061 10 C4 -1.3825 -2.5448 2.2327 C.3 1 noname 0.0013 11 C5 -3.1480 -0.9695 1.2086 C.3 1 noname 0.0013 12 C6 -1.9822 -3.0156 -1.5568 C.2 1 noname -0.0379 13 C7 -2.5410 -0.7883 3.5049 C.3 1 noname -0.0014 14 C8 -1.4291 -0.2577 4.4095 C.3 1 noname -0.0331 15 C9 -1.4524 -4.0813 -2.3340 C.2 1 noname -0.0395 16 C10 -2.0104 -1.7659 -2.2343 C.2 1 noname -0.0395 17 C11 -2.9896 -5.8058 0.1905 C.2 1 noname 0.1432 18 C12 -1.9543 -0.2451 5.8432 C.3 1 noname 0.0120 19 C13 -1.9051 -6.7347 -0.1613 C.3 1 noname 0.0337 20 C14 -1.2171 -3.9862 -3.7190 C.2 1 noname -0.0317 21 C15 -1.6988 -1.6257 -3.6087 C.2 1 noname -0.0317 22 C16 -0.5044 -6.5852 0.4347 C.3 1 noname -0.0439 23 C17 -1.3382 -2.7542 -4.3692 C.2 1 noname -0.0226 24 C18 0.4034 -7.6882 -0.1132 C.3 1 noname -0.0528 25 C19 -0.9408 -0.0992 6.9129 C.2 1 noname 0.0921 26 C20 1.8045 -7.5386 0.4830 C.3 1 noname -0.0533 27 C21 2.7123 -8.6416 -0.0648 C.3 1 noname -0.0535 28 C22 -1.2872 0.2741 8.2493 C.2 1 noname -0.0220 29 C23 4.1134 -8.4920 0.5314 C.3 1 noname -0.0561 30 C24 -0.2693 0.3799 9.2326 C.2 1 noname -0.0020 31 C25 -2.6204 0.5576 8.6565 C.2 1 noname -0.0020 32 C26 5.0212 -9.5950 -0.0165 C.3 1 noname -0.0654 33 C27 -0.5640 0.7483 10.5552 C.2 1 noname 0.0043 34 C28 -2.9183 0.9264 9.9791 C.2 1 noname 0.0043 35 C29 -1.8895 1.0219 10.9306 C.2 1 noname 0.0407 36 H1 -0.7017 -4.1245 0.9001 H 1 noname 0.0313 37 H2 -0.4500 -2.4403 0.3233 H 1 noname 0.0313 38 H3 -4.3598 -2.7362 0.7884 H 1 noname 0.0313 39 H4 -4.0132 -1.8018 -0.5957 H 1 noname 0.0313 40 H5 -4.0268 -0.6056 1.7411 H 1 noname 0.0431 41 H6 -2.8298 -0.1371 0.5809 H 1 noname 0.0431 42 H7 -2.0151 -3.2258 2.8021 H 1 noname 0.0431 43 H8 -0.4638 -2.4964 2.8171 H 1 noname 0.0431 44 H9 -3.3068 -0.0222 3.3829 H 1 noname 0.0430 45 H10 -3.0174 -1.6366 3.9965 H 1 noname 0.0430 46 H11 -1.1693 0.7572 4.1088 H 1 noname 0.0284 47 H12 -0.5447 -0.8940 4.3780 H 1 noname 0.0284 48 H13 -1.1675 -4.9495 -1.9118 H 1 noname 0.0626 49 H14 -2.2400 -0.9320 -1.7124 H 1 noname 0.0626 50 H15 -2.7075 0.5360 5.9473 H 1 noname 0.0350 51 H16 -2.4747 -1.1783 6.0585 H 1 noname 0.0350 52 H17 -2.2485 -7.7608 -0.0294 H 1 noname 0.0372 53 H18 -1.7133 -6.5890 -1.2244 H 1 noname 0.0372 54 H19 -0.9258 -4.8007 -4.2616 H 1 noname 0.0634 55 H20 -1.7241 -0.6977 -4.0333 H 1 noname 0.0634 56 H21 -0.5608 -6.6668 1.5202 H 1 noname 0.0272 57 H22 -0.0966 -5.6112 0.1643 H 1 noname 0.0272 58 H23 -0.0044 -8.6622 0.1573 H 1 noname 0.0267 59 H24 0.4598 -7.6066 -1.1986 H 1 noname 0.0267 60 H25 1.7481 -7.6202 1.5685 H 1 noname 0.0266 61 H26 2.2123 -6.5646 0.2126 H 1 noname 0.0266 62 H27 2.3045 -9.6156 0.2056 H 1 noname 0.0266 63 H28 2.7687 -8.5600 -1.1503 H 1 noname 0.0266 64 H29 4.0570 -8.5736 1.6169 H 1 noname 0.0264 65 H30 4.5213 -7.5180 0.2609 H 1 noname 0.0264 66 H31 0.7086 0.1899 8.9977 H 1 noname 0.0631 67 H32 -3.3990 0.5018 7.9959 H 1 noname 0.0631 68 H33 6.0194 -9.4884 0.4083 H 1 noname 0.0230 69 H34 4.6134 -10.5689 0.2540 H 1 noname 0.0230 70 H35 5.0777 -9.5134 -1.1019 H 1 noname 0.0230 71 H36 0.1913 0.8159 11.2398 H 1 noname 0.0653 72 H37 -3.8855 1.1247 10.2440 H 1 noname 0.0653 @BOND 1 1 23 1 2 2 35 1 3 3 7 1 4 3 17 1 5 4 17 2 6 5 25 2 7 6 10 1 8 6 11 1 9 6 13 1 10 7 8 1 11 7 9 1 12 7 12 1 13 8 10 1 14 8 36 1 15 8 37 1 16 9 11 1 17 9 38 1 18 9 39 1 19 10 42 1 20 10 43 1 21 11 40 1 22 11 41 1 23 12 15 2 24 12 16 1 25 13 14 1 26 13 44 1 27 13 45 1 28 14 18 1 29 14 46 1 30 14 47 1 31 15 20 1 32 15 48 1 33 16 21 2 34 16 49 1 35 17 19 1 36 18 25 1 37 18 50 1 38 18 51 1 39 19 22 1 40 19 52 1 41 19 53 1 42 20 23 2 43 20 54 1 44 21 23 1 45 21 55 1 46 22 24 1 47 22 56 1 48 22 57 1 49 24 26 1 50 24 58 1 51 24 59 1 52 25 28 1 53 26 27 1 54 26 60 1 55 26 61 1 56 27 29 1 57 27 62 1 58 27 63 1 59 28 30 2 60 28 31 1 61 29 32 1 62 29 64 1 63 29 65 1 64 30 33 1 65 30 66 1 66 31 34 2 67 31 67 1 68 32 68 1 69 32 69 1 70 32 70 1 71 33 35 2 72 33 71 1 73 34 35 1 74 34 72 1 @SUBSTRUCTURE 1 noname 1