@MOLECULE 50342304 30 31 1 SMALL USER_CHARGES @ATOM 1 Br1 -1.8698 1.1372 -0.1351 Br 1 noname -0.0508 2 C1 -0.1959 0.9931 -0.9183 C.2 1 noname -0.0216 3 C2 0.9680 0.9835 -0.0887 C.2 1 noname -0.0285 4 C3 -0.0960 0.8998 -2.3390 C.2 1 noname -0.0351 5 C4 2.2475 0.8918 -0.7251 C.2 1 noname -0.0428 6 C5 1.1662 0.7573 -2.9770 C.2 1 noname -0.0516 7 C6 2.3250 0.7334 -2.1465 C.2 1 noname -0.0521 8 C7 3.5023 1.0844 0.0493 C.3 1 noname 0.0468 9 C8 3.8867 2.5292 0.0416 C.2 1 noname 0.1355 10 O1 3.2212 3.3406 -0.6306 O.2 1 noname -0.2738 11 N1 4.9170 3.0248 0.7854 N.3 1 noname -0.1109 12 C9 5.2110 4.3278 1.1800 C.2 1 noname 0.0902 13 S1 6.7112 4.8374 1.9512 S.3 1 noname -0.1801 14 C10 4.3745 5.4762 1.3374 C.2 1 noname 0.0390 15 C11 6.2589 6.4460 2.5135 C.2 1 noname 0.0219 16 C12 3.0563 5.6307 1.0149 C.2 1 noname 0.0210 17 C13 4.9424 6.5486 2.0620 C.2 1 noname 0.0089 18 O2 2.6420 5.7261 -0.1287 O.2 1 noname -0.2949 19 N2 2.1649 5.6807 2.0141 N.3 1 noname -0.0860 20 H1 0.8825 1.0442 0.9963 H 1 noname 0.0637 21 H2 -0.9996 0.9381 -2.9475 H 1 noname 0.0634 22 H3 1.2426 0.6699 -4.0608 H 1 noname 0.0623 23 H4 3.2998 0.5895 -2.6125 H 1 noname 0.0625 24 H5 3.2734 0.8249 1.0829 H 1 noname 0.0411 25 H6 4.2847 0.5474 -0.4870 H 1 noname 0.0411 26 H7 5.5652 2.3140 1.0928 H 1 noname 0.1379 27 H8 6.7275 7.2623 3.0632 H 1 noname 0.0740 28 H9 4.3677 7.4508 2.2715 H 1 noname 0.0640 29 H10 2.4817 5.6995 2.9729 H 1 noname 0.1274 30 H11 1.1763 5.6995 1.8084 H 1 noname 0.1274 @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 5 8 1 8 6 7 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 17 2 19 16 18 2 20 16 19 1 21 3 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 11 26 1 28 15 27 1 29 17 28 1 30 19 29 1 31 19 30 1 @SUBSTRUCTURE 1 noname 1