@MOLECULE DB01731 40 42 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.4134 3.1364 -2.2285 Br 1 noname -0.0508 2 C1 -1.7819 2.6208 -1.5068 C.2 1 noname -0.0151 3 C2 -1.6384 1.3016 -0.9791 C.2 1 noname -0.0110 4 C3 -0.6965 3.5557 -1.4924 C.2 1 noname -0.0244 5 C4 -0.3590 0.9805 -0.4274 C.2 1 noname -0.0166 6 C5 0.5870 3.2104 -0.9659 C.2 1 noname -0.0336 7 C6 0.7373 1.8867 -0.4497 C.2 1 noname -0.0772 8 C7 0.0787 -0.1214 0.2915 C.2 1 noname -0.0166 9 N1 1.8307 1.3130 0.1035 N.3 1 noname -0.0558 10 C8 1.4618 0.0922 0.5450 C.2 1 noname -0.0772 11 C9 -0.6395 -1.2284 0.8320 C.2 1 noname -0.0110 12 C10 3.1161 1.8842 0.2006 C.3 1 noname -0.0416 13 C11 2.2257 -0.8359 1.3096 C.2 1 noname -0.0336 14 C12 0.1168 -2.1296 1.6319 C.2 1 noname -0.0151 15 C13 3.9301 1.5227 -1.0435 C.3 1 noname 0.0828 16 C14 1.5086 -1.9361 1.8706 C.2 1 noname -0.0244 17 Br2 -0.7328 -3.5987 2.3858 Br 1 noname -0.0508 18 O1 5.2247 2.0980 -0.9457 O.3 1 noname -0.3900 19 C15 4.0546 0.0013 -1.1472 C.3 1 noname 0.0253 20 N2 4.8324 -0.3441 -2.3359 N.3 1 noname -0.3067 21 C16 4.9514 -1.7979 -2.4350 C.3 1 noname -0.0135 22 C17 4.1585 0.1720 -3.5262 C.3 1 noname -0.0135 23 H1 -2.4572 0.5822 -0.9964 H 1 noname 0.0641 24 H2 -0.8516 4.5574 -1.8930 H 1 noname 0.0635 25 H3 1.4120 3.9227 -0.9586 H 1 noname 0.0643 26 H4 -1.7031 -1.3768 0.6450 H 1 noname 0.0641 27 H5 2.9537 2.9621 0.1990 H 1 noname 0.0500 28 H6 3.5808 1.4043 1.0619 H 1 noname 0.0500 29 H7 3.2985 -0.7112 1.4572 H 1 noname 0.0643 30 H8 3.4896 1.9484 -1.9450 H 1 noname 0.0630 31 H9 2.0399 -2.6499 2.5001 H 1 noname 0.0635 32 H10 5.4595 2.2023 -0.0207 H 1 noname 0.2105 33 H11 4.6421 -0.3394 -0.2946 H 1 noname 0.0457 34 H12 3.0551 -0.3996 -1.3155 H 1 noname 0.0457 35 H13 4.9866 -2.2286 -1.4343 H 1 noname 0.0394 36 H14 4.0911 -2.1970 -2.9723 H 1 noname 0.0394 37 H15 5.8651 -2.0519 -2.9723 H 1 noname 0.0394 38 H16 3.8122 -0.6613 -4.1377 H 1 noname 0.0394 39 H17 3.3059 0.7810 -3.2257 H 1 noname 0.0394 40 H18 4.8548 0.7810 -4.1027 H 1 noname 0.0394 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 9 10 1 14 10 13 1 15 11 14 2 16 12 15 1 17 13 16 2 18 14 17 1 19 14 16 1 20 15 18 1 21 15 19 1 22 19 20 1 23 20 21 1 24 20 22 1 25 3 23 1 26 4 24 1 27 6 25 1 28 11 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 36 19 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1