@MOLECULE 91617644 40 40 1 SMALL USER_CHARGES @ATOM 1 Br1 1.6919 1.2589 -3.9031 Br 1 noname -0.0479 2 Br2 3.1426 0.6456 1.4958 Br 1 noname -0.0507 3 O1 -1.7593 -1.5929 0.3268 O.3 1 noname -0.3752 4 O2 -0.9957 0.3850 -2.8228 O.3 1 noname -0.2679 5 N1 -4.4460 -3.8005 1.5493 N.3 1 noname -0.3015 6 C1 -3.0781 -3.3971 1.2275 C.3 1 noname 0.0218 7 C2 -4.4367 -5.1501 2.1114 C.3 1 noname -0.0046 8 C3 -5.0118 -2.8702 2.5249 C.3 1 noname -0.0046 9 C4 -3.0879 -1.9847 0.6393 C.3 1 noname 0.0599 10 C5 -3.8446 -6.1237 1.0904 C.3 1 noname -0.0524 11 C6 -6.4433 -3.2923 2.8616 C.3 1 noname -0.0524 12 C7 -1.7684 -0.2821 -0.2192 C.3 1 noname 0.0744 13 C8 -0.4023 0.1207 -0.5405 C.2 1 noname 0.0024 14 C9 -0.0626 0.4438 -1.8490 C.2 1 noname 0.0392 15 C10 0.5585 0.1812 0.4622 C.2 1 noname -0.0114 16 C11 1.2380 0.8273 -2.1549 C.2 1 noname 0.0163 17 C12 1.8590 0.5648 0.1563 C.2 1 noname -0.0246 18 C13 2.1988 0.8878 -1.1523 C.2 1 noname 0.0006 19 C14 -1.0004 -0.9141 -3.3961 C.3 1 noname 0.0424 20 H1 -2.6563 -4.0907 0.5002 H 1 noname 0.0454 21 H2 -2.4731 -3.4089 2.1341 H 1 noname 0.0454 22 H3 -5.4565 -5.4509 2.3513 H 1 noname 0.0427 23 H4 -3.8316 -5.1619 3.0180 H 1 noname 0.0427 24 H5 -5.0188 -1.8640 2.1058 H 1 noname 0.0427 25 H6 -4.4067 -2.8820 3.4315 H 1 noname 0.0427 26 H7 -3.6929 -1.9729 -0.2673 H 1 noname 0.0580 27 H8 -3.5097 -1.2911 1.3667 H 1 noname 0.0580 28 H9 -3.8376 -7.1299 1.5095 H 1 noname 0.0243 29 H10 -6.8651 -2.5987 3.5890 H 1 noname 0.0243 30 H11 -7.0484 -3.2805 1.9550 H 1 noname 0.0243 31 H12 -6.4363 -4.2985 3.2807 H 1 noname 0.0243 32 H13 -4.4497 -6.1119 0.1838 H 1 noname 0.0243 33 H14 -2.8248 -5.8230 0.8505 H 1 noname 0.0243 34 H15 -2.3734 -0.2703 -1.1258 H 1 noname 0.0618 35 H16 -2.1902 0.4115 0.5082 H 1 noname 0.0618 36 H17 0.3091 -0.0558 1.4224 H 1 noname 0.0639 37 H18 3.1531 1.1693 -1.3767 H 1 noname 0.0647 38 H19 -1.7538 -0.9616 -4.1824 H 1 noname 0.0535 39 H20 -1.2318 -1.6502 -2.6263 H 1 noname 0.0535 40 H21 -0.0191 -1.1278 -3.8199 H 1 noname 0.0535 @BOND 1 1 16 1 2 2 17 1 3 3 9 1 4 3 12 1 5 4 14 1 6 4 19 1 7 5 6 1 8 5 7 1 9 5 8 1 10 6 9 1 11 6 20 1 12 6 21 1 13 7 10 1 14 7 22 1 15 7 23 1 16 8 11 1 17 8 24 1 18 8 25 1 19 9 26 1 20 9 27 1 21 10 28 1 22 10 32 1 23 10 33 1 24 11 29 1 25 11 30 1 26 11 31 1 27 12 13 1 28 12 34 1 29 12 35 1 30 13 14 2 31 13 15 1 32 14 16 1 33 15 17 2 34 15 36 1 35 16 18 2 36 17 18 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @SUBSTRUCTURE 1 noname 1