@MOLECULE DB03234 49 51 1 SMALL USER_CHARGES @ATOM 1 Br1 1.0897 6.9423 4.4323 Br 1 noname -0.0508 2 C1 1.2405 5.9426 2.8747 C.2 1 noname -0.0055 3 C2 1.4004 6.5823 1.6510 C.2 1 noname -0.0215 4 C3 1.1935 4.5546 2.9324 C.2 1 noname -0.0215 5 C4 1.5133 5.8340 0.4851 C.2 1 noname -0.0106 6 C5 1.3064 3.8063 1.7664 C.2 1 noname -0.0106 7 C6 1.4663 4.4460 0.5428 C.2 1 noname -0.0137 8 C7 1.5792 3.6977 -0.6231 C.2 1 noname 0.0601 9 O1 1.7230 4.2729 -1.7235 O.2 1 noname -0.2975 10 C8 1.5321 2.3097 -0.5654 C.2 1 noname -0.0163 11 C9 1.9881 1.6453 0.5672 C.2 1 noname -0.0147 12 C10 1.0291 1.5860 -1.6403 C.2 1 noname -0.0147 13 C11 1.9411 0.2573 0.6249 C.2 1 noname -0.0345 14 C12 0.9820 0.1980 -1.5826 C.2 1 noname -0.0345 15 C13 1.4380 -0.4663 -0.4500 C.2 1 noname -0.0222 16 C14 1.3910 -1.8543 -0.3923 C.2 1 noname -0.0399 17 C15 0.8879 -2.5780 -1.4672 C.2 1 noname -0.0438 18 C16 1.8470 -2.5187 0.7403 C.2 1 noname -0.0438 19 C17 0.8409 -3.9660 -1.4094 C.2 1 noname -0.0484 20 C18 1.8000 -3.9067 0.7980 C.2 1 noname -0.0484 21 C19 1.2969 -4.6304 -0.2768 C.2 1 noname -0.0460 22 C20 1.2475 -6.0883 -0.2162 C.3 1 noname 0.0234 23 N1 -0.0324 -6.5093 0.3512 N.3 1 noname -0.2984 24 C21 -0.0819 -7.9692 0.4119 C.3 1 noname 0.0162 25 C22 -1.1232 -6.0193 -0.4900 C.3 1 noname -0.0126 26 C23 -1.3338 -8.3811 0.9669 C.2 1 noname -0.0860 27 C24 -1.6008 -9.6752 1.1176 C.2 1 noname -0.0934 28 H1 1.4373 7.6707 1.6057 H 1 noname 0.0634 29 H2 1.0681 4.0530 3.8919 H 1 noname 0.0634 30 H3 1.6387 6.3356 -0.4745 H 1 noname 0.0630 31 H4 1.2695 2.7178 1.8117 H 1 noname 0.0630 32 H5 2.3826 2.2128 1.4101 H 1 noname 0.0630 33 H6 0.6715 2.1070 -2.5285 H 1 noname 0.0630 34 H7 2.2987 -0.2637 1.5130 H 1 noname 0.0629 35 H8 0.5875 -0.3694 -2.4255 H 1 noname 0.0629 36 H9 0.5303 -2.0570 -2.3553 H 1 noname 0.0629 37 H10 2.2415 -1.9512 1.5832 H 1 noname 0.0629 38 H11 0.4464 -4.5335 -2.2523 H 1 noname 0.0626 39 H12 2.1576 -4.4277 1.6862 H 1 noname 0.0626 40 H13 1.2690 -6.4465 -1.2455 H 1 noname 0.0481 41 H14 2.0211 -6.4000 0.4856 H 1 noname 0.0481 42 H15 -0.0655 -8.3345 -0.6149 H 1 noname 0.0474 43 H16 0.6866 -8.2880 1.1161 H 1 noname 0.0474 44 H17 -1.9336 -5.6552 0.1415 H 1 noname 0.0394 45 H18 -0.7598 -5.2069 -1.1193 H 1 noname 0.0394 46 H19 -1.4893 -6.8305 -1.1193 H 1 noname 0.0394 47 H20 -2.1102 -7.6855 1.2855 H 1 noname 0.0583 48 H21 -2.6347 -10.0148 1.1794 H 1 noname 0.0535 49 H22 -0.7857 -10.3963 1.1794 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 24 26 1 29 26 27 2 30 3 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 22 40 1 43 22 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1