@MOLECULE DB07309 30 31 1 SMALL USER_CHARGES @ATOM 1 Br1 6.8418 1.0073 0.2653 Br 1 noname -0.0508 2 C1 5.1155 1.6829 0.3742 C.2 1 noname -0.0201 3 C2 4.6873 2.3116 1.5376 C.2 1 noname 0.0197 4 C3 4.2514 1.5599 -0.7077 C.2 1 noname -0.0090 5 C4 3.3951 2.8173 1.6192 C.2 1 noname 0.0157 6 C5 2.9593 2.0656 -0.6261 C.2 1 noname -0.0206 7 C6 2.5311 2.6943 0.5373 C.2 1 noname 0.0301 8 C7 2.9670 3.4460 2.7826 C.2 1 noname 0.0893 9 N1 1.2854 3.1818 0.6159 N.3 1 noname 0.0884 10 O1 3.7878 4.0547 3.5024 O.2 1 noname -0.2582 11 O2 1.6646 3.3992 3.1350 O.3 1 noname -0.2180 12 S1 1.2732 4.7756 0.0847 S 1 noname -0.0972 13 O3 1.2779 4.8044 -1.5051 O.2 1 noname -0.1953 14 O4 2.5633 5.5266 0.6321 O.2 1 noname -0.1953 15 C8 -0.1480 5.5682 0.6717 C.2 1 noname 0.0223 16 C9 -0.4107 5.6036 2.0362 C.2 1 noname 0.0240 17 C10 -1.0273 6.1697 -0.2211 C.2 1 noname 0.0240 18 C11 -1.5526 6.2405 2.5079 C.2 1 noname -0.0032 19 C12 -2.1692 6.8066 0.2505 C.2 1 noname -0.0032 20 C13 -2.4319 6.8420 1.6150 C.2 1 noname 0.0165 21 Cl1 -3.8178 7.6150 2.1874 Cl 1 noname -0.0785 22 H1 5.3649 2.4080 2.3860 H 1 noname 0.0643 23 H2 4.5872 1.0669 -1.6200 H 1 noname 0.0635 24 H3 2.2817 1.9691 -1.4745 H 1 noname 0.0640 25 H4 0.5798 2.5490 0.9647 H 1 noname 0.1506 26 H5 1.5921 3.3966 4.0923 H 1 noname 0.2216 27 H6 0.2789 5.1320 2.7363 H 1 noname 0.0639 28 H7 -0.8213 6.1419 -1.2912 H 1 noname 0.0639 29 H8 -1.7586 6.2683 3.5779 H 1 noname 0.0638 30 H9 -2.8588 7.2782 -0.4496 H 1 noname 0.0638 @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 12 13 2 14 12 14 2 15 12 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 3 22 1 24 4 23 1 25 6 24 1 26 9 25 1 27 11 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 19 30 1 @SUBSTRUCTURE 1 noname 1