@MOLECULE DB07450 39 42 1 SMALL USER_CHARGES @ATOM 1 Br1 3.8846 0.9094 6.1048 Br 1 noname -0.0507 2 C1 3.9503 1.5512 4.3634 C.2 1 noname -0.0065 3 C2 5.0298 1.2356 3.5466 C.2 1 noname 0.0193 4 C3 2.9199 2.3472 3.8768 C.2 1 noname -0.0358 5 C4 5.0789 1.7160 2.2432 C.2 1 noname 0.0394 6 C5 2.9690 2.8276 2.5734 C.2 1 noname -0.0281 7 F1 6.0893 1.4206 1.4787 F 1 noname -0.1624 8 C6 4.0485 2.5120 1.7566 C.2 1 noname 0.0067 9 C7 4.1001 3.0166 0.3875 C.3 1 noname 0.0419 10 N1 2.9812 2.5454 -0.3295 N.3 1 noname 0.0878 11 C8 2.9383 1.2861 -1.0954 C.2 1 noname 0.0542 12 C9 1.6744 3.2455 -0.4231 C.2 1 noname 0.0970 13 O1 3.6075 1.0234 -2.1179 O.2 1 noname -0.2876 14 C10 1.9684 0.3942 -0.4428 C.2 1 noname -0.0024 15 O2 1.6046 4.4605 -0.7081 O.2 1 noname -0.2804 16 C11 0.3874 2.3950 -0.1491 C.3 1 noname 0.1520 17 C12 0.6750 0.9030 -0.0454 C.2 1 noname 0.0179 18 C13 2.3649 -0.9396 -0.1834 C.2 1 noname 0.0048 19 C14 -0.6086 2.7172 -1.2768 C.2 1 noname 0.0891 20 C15 -0.2443 3.0511 1.1014 C.3 1 noname 0.0482 21 C16 -0.2819 -0.0146 0.5188 C.2 1 noname 0.0180 22 C17 1.4100 -1.8216 0.4141 C.2 1 noname 0.0077 23 O3 -0.6972 2.1161 -2.3693 O.2 1 noname -0.2828 24 N2 -1.4416 3.8577 -0.8475 N.3 1 noname 0.0793 25 C18 -1.4254 3.9173 0.6238 C.2 1 noname 0.0813 26 C19 0.0909 -1.3694 0.7333 C.2 1 noname 0.0426 27 O4 -2.2211 4.5519 1.3494 O.2 1 noname -0.2889 28 F2 -0.7758 -2.2061 1.2246 F 1 noname -0.1629 29 H1 5.8378 0.6114 3.9282 H 1 noname 0.0665 30 H2 2.0733 2.5946 4.5173 H 1 noname 0.0634 31 H3 2.1610 3.4518 2.1918 H 1 noname 0.0627 32 H4 3.9952 4.1004 0.4359 H 1 noname 0.0492 33 H5 4.9747 2.5744 -0.0896 H 1 noname 0.0492 34 H6 3.3707 -1.2760 -0.4351 H 1 noname 0.0631 35 H7 -0.6602 2.2497 1.7120 H 1 noname 0.0380 36 H8 0.4998 3.7272 1.5227 H 1 noname 0.0380 37 H9 -1.2865 0.3157 0.7830 H 1 noname 0.0656 38 H10 1.6914 -2.8525 0.6292 H 1 noname 0.0653 39 H11 -1.9388 4.4907 -1.4576 H 1 noname 0.1400 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 14 17 2 18 14 18 1 19 16 19 1 20 16 20 1 21 16 17 1 22 17 21 1 23 18 22 2 24 19 23 2 25 19 24 1 26 20 25 1 27 21 26 2 28 22 26 1 29 24 25 1 30 25 27 2 31 26 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 9 32 1 36 9 33 1 37 18 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 24 39 1 @SUBSTRUCTURE 1 noname 1