@MOLECULE DB07454 31 31 1 SMALL USER_CHARGES @ATOM 1 Br1 -2.3125 -1.7412 1.6575 Br 1 noname -0.0890 2 C1 -2.8179 -3.4454 0.9135 C.3 1 noname 0.0404 3 C2 -2.5348 -3.4495 -0.5901 C.3 1 noname 0.1447 4 O1 -1.1497 -3.2284 -0.8116 O.3 1 noname -0.3799 5 C3 -3.3059 -2.3897 -1.2334 C.2 1 noname 0.1460 6 C4 -2.9361 -4.8026 -1.1809 C.3 1 noname -0.0266 7 O2 -2.8155 -1.2465 -1.3562 O.2 1 noname -0.2642 8 N1 -4.5392 -2.6425 -1.6922 N.3 1 noname -0.1280 9 C5 -5.2469 -1.6698 -2.2827 C.2 1 noname 0.0188 10 C6 -5.0543 -0.3451 -1.9083 C.2 1 noname 0.0251 11 C7 -6.1735 -1.9855 -3.2694 C.2 1 noname -0.0065 12 C8 -5.7884 0.6640 -2.5208 C.2 1 noname 0.0798 13 C9 -6.9076 -0.9765 -3.8819 C.2 1 noname 0.0421 14 C10 -6.7150 0.3483 -3.5076 C.2 1 noname 0.0660 15 C11 -5.5861 2.0554 -2.1276 C.3 1 noname 0.4184 16 N2 -7.4042 1.2956 -4.0826 N.2 1 noname -0.0077 17 F1 -6.4413 2.3698 -1.1033 F 1 noname -0.1660 18 F2 -4.2913 2.2292 -1.7117 F 1 noname -0.1660 19 F3 -5.8357 2.8739 -3.1988 F 1 noname -0.1660 20 O3 -8.4765 1.0758 -4.4815 O.2 1 noname -0.1435 21 O4 -6.9079 2.4525 -4.2069 O.3 1 noname -0.1435 22 H1 -2.1613 -4.2332 1.2827 H 1 noname 0.0421 23 H2 -3.8996 -3.5740 0.9536 H 1 noname 0.0421 24 H3 -0.6982 -3.1563 0.0325 H 1 noname 0.2115 25 H4 -3.1442 -5.5044 -0.3733 H 1 noname 0.0265 26 H5 -3.8282 -4.6807 -1.7952 H 1 noname 0.0265 27 H6 -2.1217 -5.1868 -1.7952 H 1 noname 0.0265 28 H7 -4.9355 -3.5662 -1.5930 H 1 noname 0.1372 29 H8 -4.3277 -0.0975 -1.1345 H 1 noname 0.0646 30 H9 -6.3246 -3.0243 -3.5630 H 1 noname 0.0640 31 H10 -7.6343 -1.2240 -4.6557 H 1 noname 0.0647 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 3 5 1 5 3 6 1 6 5 7 2 7 5 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 10 12 1 12 11 13 2 13 12 14 2 14 12 15 1 15 13 14 1 16 14 16 1 17 15 17 1 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 2 22 1 23 2 23 1 24 4 24 1 25 6 25 1 26 6 26 1 27 6 27 1 28 8 28 1 29 10 29 1 30 11 30 1 31 13 31 1 @SUBSTRUCTURE 1 noname 1