@MOLECULE DB00963 32 33 1 SMALL USER_CHARGES @ATOM 1 Br1 0.5357 -1.9744 -1.3217 Br 1 noname -0.0508 2 C1 0.8878 -0.1651 -1.0959 C.2 1 noname -0.0052 3 C2 1.3889 0.2997 0.1145 C.2 1 noname -0.0214 4 C3 0.6502 0.7244 -2.1373 C.2 1 noname -0.0214 5 C4 1.6524 1.6539 0.2834 C.2 1 noname -0.0103 6 C5 0.9137 2.0787 -1.9683 C.2 1 noname -0.0103 7 C6 1.4148 2.5435 -0.7579 C.2 1 noname -0.0136 8 C7 1.6783 3.8977 -0.5889 C.2 1 noname 0.0608 9 O1 2.0140 4.5963 -1.5697 O.2 1 noname -0.2964 10 C8 1.5686 4.4752 0.6707 C.2 1 noname -0.0291 11 C9 1.8321 5.8295 0.8397 C.2 1 noname 0.0103 12 C10 1.1954 3.6985 1.7613 C.2 1 noname -0.0228 13 N1 2.1920 6.5784 -0.2117 N.3 1 noname -0.1446 14 C11 1.7224 6.4070 2.0993 C.2 1 noname -0.0484 15 C12 1.0857 4.2760 3.0209 C.2 1 noname -0.0786 16 C13 1.3492 5.6302 3.1898 C.2 1 noname -0.0387 17 C14 1.9992 7.8295 2.2768 C.3 1 noname 0.0602 18 C15 0.7685 8.5920 2.0885 C.2 1 noname 0.1371 19 O2 0.6998 9.4554 1.1872 O.2 1 noname -0.2543 20 O3 -0.2955 8.3645 2.8878 O.3 1 noname -0.2177 21 H1 1.5752 -0.3979 0.9311 H 1 noname 0.0634 22 H2 0.2572 0.3599 -3.0864 H 1 noname 0.0634 23 H3 2.0454 2.0184 1.2326 H 1 noname 0.0630 24 H4 0.7274 2.7762 -2.7849 H 1 noname 0.0630 25 H5 0.9887 2.6365 1.6287 H 1 noname 0.0630 26 H6 1.5000 6.8606 -0.8911 H 1 noname 0.1243 27 H7 3.1551 6.8606 -0.3247 H 1 noname 0.1243 28 H8 0.7930 3.6668 3.8761 H 1 noname 0.0622 29 H9 1.2631 6.0831 4.1776 H 1 noname 0.0626 30 H10 2.2972 7.9647 3.3165 H 1 noname 0.0423 31 H11 2.6759 8.1210 1.4735 H 1 noname 0.0423 32 H12 -0.0236 8.4227 3.8067 H 1 noname 0.2213 @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 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 14 16 2 17 14 17 1 18 15 16 1 19 17 18 1 20 18 19 2 21 18 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 20 32 1 @SUBSTRUCTURE 1 noname 1