@MOLECULE DB04007 42 43 1 SMALL USER_CHARGES @ATOM 1 Br1 1.4829 -2.3046 -0.4881 Br 1 noname -0.0508 2 C1 1.2697 -0.4965 -0.1228 C.2 1 noname -0.0354 3 C2 2.4366 0.3040 0.1127 C.2 1 noname -0.0263 4 C3 -0.0560 0.0503 -0.0861 C.2 1 noname -0.0263 5 C4 2.2665 1.6912 0.3809 C.2 1 noname -0.0223 6 C5 -0.2114 1.4389 0.1832 C.2 1 noname -0.0223 7 C6 0.9487 2.2538 0.3908 C.2 1 noname 0.0023 8 O1 0.7930 3.5895 0.6341 O.3 1 noname -0.2749 9 C7 0.8157 4.3321 -0.5880 C.3 1 noname 0.0556 10 C8 0.6479 5.8089 -0.2777 C.3 1 noname -0.0034 11 C9 0.7132 6.4891 -1.6358 C.3 1 noname 0.0714 12 O2 0.4795 7.8891 -1.4458 O.3 1 noname -0.2984 13 N1 0.2105 8.6485 -2.4977 N.3 1 noname 0.0021 14 C10 0.5104 9.9360 -2.2822 C.2 1 noname -0.0645 15 C11 -0.3541 8.2623 -3.8162 C.3 1 noname 0.1410 16 N2 0.5278 10.8087 -3.2203 N.2 1 noname -0.1967 17 N3 0.7975 10.3187 -1.0627 N.3 1 noname -0.1142 18 N4 -0.1388 9.2675 -4.7684 N.2 1 noname -0.2062 19 C12 -1.8561 8.0084 -3.6733 C.3 1 noname -0.0236 20 C13 0.1910 6.9055 -4.2667 C.3 1 noname -0.0236 21 C14 0.2783 10.4493 -4.4506 C.2 1 noname -0.0065 22 N5 0.4588 11.3265 -5.4067 N.3 1 noname -0.0992 23 H1 3.4344 -0.1339 0.0883 H 1 noname 0.0635 24 H2 -0.9296 -0.5781 -0.2598 H 1 noname 0.0635 25 H3 3.1373 2.3168 0.5768 H 1 noname 0.0650 26 H4 -1.2096 1.8742 0.2301 H 1 noname 0.0650 27 H5 1.8131 4.1893 -1.0037 H 1 noname 0.0572 28 H6 -0.0603 4.0069 -1.1492 H 1 noname 0.0572 29 H7 -0.3560 5.9542 0.1213 H 1 noname 0.0314 30 H8 1.5153 6.1295 0.2992 H 1 noname 0.0314 31 H9 1.7339 6.4020 -2.0082 H 1 noname 0.0588 32 H10 -0.1193 6.1236 -2.2369 H 1 noname 0.0588 33 H11 1.7596 10.4662 -0.7931 H 1 noname 0.1268 34 H12 0.0568 10.4662 -0.3921 H 1 noname 0.1268 35 H13 -2.1181 7.9642 -2.6162 H 1 noname 0.0270 36 H14 -2.4084 8.8177 -4.1509 H 1 noname 0.0270 37 H15 -2.1118 7.0626 -4.1509 H 1 noname 0.0270 38 H16 0.4332 6.3026 -3.3915 H 1 noname 0.0270 39 H17 -0.5618 6.3919 -4.8647 H 1 noname 0.0270 40 H18 1.0899 7.0555 -4.8647 H 1 noname 0.0270 41 H19 -0.3311 11.6646 -5.9376 H 1 noname 0.1273 42 H20 1.3879 11.6646 -5.6130 H 1 noname 0.1273 @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 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 15 19 1 20 15 20 1 21 16 21 1 22 18 21 2 23 21 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 22 41 1 43 22 42 1 @SUBSTRUCTURE 1 noname 1