@MOLECULE 76972649 39 41 1 SMALL USER_CHARGES @ATOM 1 Br1 3.5410 2.5336 -1.7486 Br 1 noname -0.0500 2 Br2 0.6697 0.7468 3.1754 Br 1 noname -0.0500 3 Br3 4.7928 -0.5392 0.0941 Br 1 noname -0.0499 4 Br4 -0.3342 -0.8368 -1.9777 Br 1 noname -0.0499 5 S1 -0.6481 2.4923 -0.2741 S 1 noname -0.0429 6 O1 -2.0560 3.3316 0.1378 O.3 1 noname -0.1482 7 O2 -0.3886 2.6275 -1.8370 O.2 1 noname -0.1681 8 O3 0.5851 3.1027 0.5226 O.2 1 noname -0.1681 9 O4 4.1939 4.3846 2.9772 O.3 1 noname -0.2841 10 O5 3.8851 -1.3518 -4.8197 O.2 1 noname -0.3000 11 C1 1.6385 0.3709 -0.1206 C.2 1 noname 0.0161 12 C2 0.3235 -0.0462 0.1911 C.2 1 noname 0.0403 13 C3 -0.8310 0.8221 0.1377 C.2 1 noname 0.0371 14 C4 2.2269 1.4153 0.6756 C.2 1 noname -0.0011 15 C5 2.2558 -0.2846 -1.1621 C.2 1 noname 0.0186 16 C6 0.1706 -1.4192 0.6110 C.2 1 noname -0.0213 17 C7 -2.1286 0.2874 0.4289 C.2 1 noname 0.0253 18 C8 3.0999 2.3926 0.0604 C.2 1 noname 0.0084 19 C9 1.9402 1.5992 2.0915 C.2 1 noname 0.0084 20 C10 1.4718 -0.7362 -2.2347 C.2 1 noname 0.0261 21 C11 3.6070 -0.5441 -1.3177 C.2 1 noname 0.0261 22 C12 -1.1154 -1.9612 0.9035 C.2 1 noname -0.0200 23 C13 -2.2457 -1.0889 0.8044 C.2 1 noname -0.0343 24 C14 3.7472 3.3952 0.8386 C.2 1 noname 0.0004 25 C15 2.6478 2.5579 2.8441 C.2 1 noname 0.0004 26 C16 1.9505 -1.1008 -3.4386 C.2 1 noname 0.0539 27 C17 4.1654 -0.9445 -2.4776 C.2 1 noname 0.0539 28 C18 3.5424 3.4641 2.2351 C.2 1 noname 0.0161 29 C19 3.3831 -1.1525 -3.6924 C.2 1 noname 0.0812 30 H1 0.9964 -2.0113 0.6999 H 1 noname 0.0629 31 H2 -2.9571 0.8794 0.3693 H 1 noname 0.0640 32 H3 -1.2261 -2.9383 1.1743 H 1 noname 0.0622 33 H4 -3.1721 -1.4630 1.0097 H 1 noname 0.0623 34 H5 4.3636 4.0689 0.3839 H 1 noname 0.0662 35 H6 2.5101 2.5979 3.8539 H 1 noname 0.0662 36 H7 5.1421 -1.1034 -2.5066 H 1 noname 0.0675 37 H8 1.3185 -1.3376 -4.1629 H 1 noname 0.0675 38 H9 4.7688 4.9252 2.3961 H 1 noname 0.2181 39 H10 -1.8527 4.2860 0.2282 H 1 noname 0.2388 @BOND 1 1 18 1 2 2 19 1 3 3 21 1 4 4 20 1 5 5 6 1 6 5 7 2 7 5 8 2 8 5 13 1 9 6 39 1 10 9 28 1 11 9 38 1 12 10 29 2 13 11 12 1 14 11 14 1 15 11 15 2 16 12 13 1 17 12 16 2 18 13 17 2 19 14 18 2 20 14 19 1 21 15 20 1 22 15 21 1 23 16 22 1 24 16 30 1 25 17 23 1 26 17 31 1 27 18 24 1 28 19 25 2 29 20 26 2 30 21 27 2 31 22 23 2 32 22 32 1 33 23 33 1 34 24 28 2 35 24 34 1 36 25 28 1 37 25 35 1 38 26 29 1 39 26 37 1 40 27 29 1 41 27 36 1 @SUBSTRUCTURE 1 noname 1