@MOLECULE DB07097 43 44 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.9163 -1.6141 -0.0214 Br 1 noname -0.0450 2 C1 0.0075 -0.0032 -0.0187 C.2 1 noname 0.0416 3 C2 1.3974 0.0010 -0.0367 C.2 1 noname 0.0622 4 C3 -0.6909 1.1984 0.0013 C.2 1 noname 0.0554 5 O1 2.0757 -1.1660 -0.0561 O.3 1 noname -0.2707 6 C4 2.0888 1.2068 -0.0347 C.2 1 noname 0.0033 7 O2 -2.0408 1.1944 0.0188 O.3 1 noname -0.2729 8 C5 0.0005 2.4043 0.0033 C.2 1 noname -0.0046 9 Br2 3.9457 1.2124 -0.0588 Br 1 noname -0.0479 10 C6 1.3904 2.4085 -0.0147 C.2 1 noname 0.0069 11 C7 -0.6828 3.5800 0.0229 C.2 1 noname 0.0248 12 N1 -0.0486 4.6860 0.0247 N.2 1 noname -0.2690 13 N2 -0.6792 5.7709 0.0428 N.3 1 noname 0.0606 14 C8 -0.0126 6.9334 0.0447 C.2 1 noname 0.0514 15 O3 1.2373 6.9371 0.0285 O.2 1 noname -0.2846 16 C9 -0.7110 8.1350 0.0647 C.2 1 noname -0.0174 17 C10 -0.0196 9.3408 0.0667 C.2 1 noname -0.0148 18 C11 -2.1009 8.1308 0.0827 C.2 1 noname -0.0148 19 C12 -0.7180 10.5424 0.0867 C.2 1 noname -0.0464 20 C13 -2.7993 9.3324 0.1027 C.2 1 noname -0.0464 21 C14 -2.1079 10.5382 0.1047 C.2 1 noname -0.0342 22 C15 -2.8415 11.8004 0.1257 C.3 1 noname 0.0185 23 C16 -3.0790 12.2281 1.5754 C.3 1 noname -0.0561 24 C17 -4.1871 11.6200 -0.5798 C.3 1 noname -0.0561 25 C18 -2.0271 12.8757 -0.5964 C.3 1 noname -0.0561 26 H1 2.2430 -1.4539 0.8443 H 1 noname 0.2182 27 H2 -2.3491 1.1934 0.9280 H 1 noname 0.2182 28 H3 1.9326 3.3540 -0.0131 H 1 noname 0.0643 29 H4 -1.7712 3.6375 0.0375 H 1 noname 0.0860 30 H5 -1.6873 5.7107 0.0553 H 1 noname 0.1593 31 H6 1.0703 9.3441 0.0526 H 1 noname 0.0630 32 H7 -2.6431 7.1852 0.0811 H 1 noname 0.0630 33 H8 -0.1758 11.4880 0.0883 H 1 noname 0.0625 34 H9 -3.8892 9.3291 0.1168 H 1 noname 0.0625 35 H10 -3.1819 11.3430 2.2032 H 1 noname 0.0239 36 H11 -2.2339 12.8231 1.9218 H 1 noname 0.0239 37 H12 -3.9904 12.8231 1.6340 H 1 noname 0.0239 38 H13 -4.9763 11.5142 0.1646 H 1 noname 0.0239 39 H14 -4.3900 12.4907 -1.2033 H 1 noname 0.0239 40 H15 -4.1535 10.7265 -1.2033 H 1 noname 0.0239 41 H16 -1.5409 13.5177 0.1381 H 1 noname 0.0239 42 H17 -1.2707 12.4004 -1.2209 H 1 noname 0.0239 43 H18 -2.6896 13.4750 -1.2209 H 1 noname 0.0239 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 1 9 6 10 2 10 8 11 1 11 8 10 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 1 25 22 24 1 26 22 25 1 27 5 26 1 28 7 27 1 29 10 28 1 30 11 29 1 31 13 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 23 35 1 37 23 36 1 38 23 37 1 39 24 38 1 40 24 39 1 41 24 40 1 42 25 41 1 43 25 42 1 44 25 43 1 @SUBSTRUCTURE 1 noname 1