@MOLECULE DB04170 29 28 1 SMALL USER_CHARGES @ATOM 1 Br1 2.8967 -3.5042 -1.1682 Br 1 noname -0.0896 2 C1 4.4276 -2.8687 -0.1854 C.3 1 noname 0.0319 3 C2 4.2720 -1.3715 0.0887 C.3 1 noname 0.0739 4 O1 3.0947 -1.1496 0.8510 O.3 1 noname -0.3891 5 C3 4.1695 -0.6179 -1.2389 C.3 1 noname 0.0010 6 C4 5.4875 -0.8669 0.8690 C.3 1 noname -0.0352 7 C5 4.0140 0.8793 -0.9649 C.3 1 noname 0.0652 8 O2 3.9188 1.5787 -2.1970 O.3 1 noname -0.1474 9 P1 3.7623 3.0856 -1.9211 P 1 noname 0.0662 10 O3 3.6658 3.7949 -3.1707 O.2 1 noname -0.1858 11 O4 4.9857 3.5935 -1.1357 O.3 1 noname -0.0281 12 O5 2.4855 3.3262 -1.0944 O.3 1 noname -0.1576 13 P2 4.8292 5.1005 -0.8599 P 1 noname 0.0622 14 O6 5.9732 5.5754 -0.1255 O.2 1 noname -0.1871 15 O7 3.5524 5.3411 -0.0331 O.3 1 noname -0.1585 16 O8 4.7260 5.8590 -2.1962 O.3 1 noname -0.1585 17 H1 4.4416 -3.2953 0.8175 H 1 noname 0.0416 18 H2 5.3226 -2.9065 -0.8063 H 1 noname 0.0416 19 H3 3.3069 -1.1896 1.7864 H 1 noname 0.2108 20 H4 5.1244 -0.7470 -1.7486 H 1 noname 0.0320 21 H5 3.2474 -0.9477 -1.7175 H 1 noname 0.0320 22 H6 5.2921 -0.9480 1.9382 H 1 noname 0.0260 23 H7 6.3594 -1.4686 0.6123 H 1 noname 0.0260 24 H8 5.6770 0.1754 0.6123 H 1 noname 0.0260 25 H9 3.0562 1.0339 -0.4680 H 1 noname 0.0578 26 H10 4.9332 1.2345 -0.4991 H 1 noname 0.0578 27 H11 2.6977 3.2863 -0.1590 H 1 noname 0.2283 28 H12 3.7646 5.3011 0.9023 H 1 noname 0.2283 29 H13 4.6702 5.2289 -2.9183 H 1 noname 0.2283 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 7 8 1 8 9 8 1 9 9 10 2 10 9 11 1 11 9 12 1 12 11 13 1 13 13 14 2 14 13 15 1 15 13 16 1 16 2 17 1 17 2 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 6 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 12 27 1 27 15 28 1 28 16 29 1 @SUBSTRUCTURE 1 noname 1