@MOLECULE DB03444 32 35 1 SMALL USER_CHARGES @ATOM 1 Br1 -4.0935 -0.3602 2.6192 Br 1 noname -0.0507 2 C1 -2.7864 0.5054 1.6239 C.2 1 noname -0.0050 3 C2 -1.5006 0.7201 2.2027 C.2 1 noname -0.0034 4 C3 -3.0948 0.9396 0.2968 C.2 1 noname -0.0289 5 C4 -0.5444 1.3814 1.3829 C.2 1 noname 0.0112 6 C5 -2.1108 1.5725 -0.5196 C.2 1 noname -0.0198 7 N1 0.6909 1.7476 1.7235 N.3 1 noname -0.1317 8 C6 -0.8067 1.7491 0.0451 C.2 1 noname -0.0082 9 C7 1.3140 2.3862 0.6201 C.2 1 noname 0.1076 10 C8 0.3987 2.1661 -0.4906 C.2 1 noname 0.0589 11 O1 2.4032 2.9993 0.6050 O.2 1 noname -0.2735 12 C9 0.7926 2.2040 -1.7858 C.2 1 noname -0.0040 13 N2 2.0272 2.5473 -2.1690 N.3 1 noname -0.0130 14 C10 -0.0406 1.8488 -2.9311 C.2 1 noname 0.0388 15 C11 2.0789 2.6110 -3.4969 C.2 1 noname -0.0015 16 N3 -1.2214 1.3691 -2.9640 N.2 1 noname -0.1973 17 C12 0.8475 2.1928 -4.0156 C.2 1 noname -0.0288 18 C13 3.1468 3.0289 -4.3393 C.2 1 noname -0.0509 19 O2 -1.7754 1.1277 -4.0753 O.3 1 noname -0.2071 20 C14 0.5812 2.1420 -5.4088 C.2 1 noname -0.0312 21 C15 2.8788 3.0626 -5.7439 C.2 1 noname -0.0492 22 C16 1.6147 2.6228 -6.2718 C.2 1 noname -0.0753 23 H1 -1.2620 0.3967 3.2159 H 1 noname 0.0651 24 H2 -4.0983 0.7853 -0.0996 H 1 noname 0.0634 25 H3 -2.3451 1.9065 -1.5304 H 1 noname 0.0630 26 H4 1.0793 1.5747 2.6397 H 1 noname 0.1374 27 H5 2.8033 2.7308 -1.5492 H 1 noname 0.1343 28 H6 4.1179 3.3083 -3.9307 H 1 noname 0.0639 29 H7 -1.8384 0.1781 -4.2018 H 1 noname 0.2481 30 H8 -0.3626 1.7559 -5.7938 H 1 noname 0.0630 31 H9 3.6493 3.4290 -6.4222 H 1 noname 0.0623 32 H10 1.4364 2.6544 -7.3466 H 1 noname 0.0622 @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 7 9 1 10 8 10 1 11 9 11 2 12 9 10 1 13 10 12 2 14 12 13 1 15 12 14 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 15 17 2 21 16 19 1 22 17 20 1 23 18 21 2 24 20 22 2 25 21 22 1 26 3 23 1 27 4 24 1 28 6 25 1 29 7 26 1 30 13 27 1 31 18 28 1 32 19 29 1 33 20 30 1 34 21 31 1 35 22 32 1 @SUBSTRUCTURE 1 noname 1