@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3762 31 34 1 SMALL USER_CHARGES @ATOM 1 Br1 5.7680 -0.8097 3.6023 Br 1 noname -0.0507 2 C1 5.2330 -0.1307 1.9535 C.2 1 noname -0.0248 3 C2 3.8820 0.1952 1.7275 C.2 1 noname -0.0320 4 C3 6.1789 0.0642 0.9296 C.2 1 noname -0.0567 5 C4 3.4650 0.7022 0.4767 C.2 1 noname -0.0232 6 C5 5.7739 0.5853 -0.3102 C.2 1 noname -0.0547 7 N1 2.1810 1.0562 0.2077 N.3 1 noname 0.0127 8 C6 4.4249 0.9073 -0.5321 C.2 1 noname -0.0549 9 C7 1.0621 0.3773 0.5668 C.2 1 noname 0.0796 10 N2 1.0920 -0.7924 1.2608 N.2 1 noname -0.2121 11 C8 -0.1858 0.8963 0.1968 C.2 1 noname 0.0359 12 C9 -0.0339 -1.4653 1.6108 C.2 1 noname 0.0660 13 S1 -0.4758 2.3583 -0.6900 S.3 1 noname -0.1884 14 C10 -1.3298 0.1895 0.5669 C.2 1 noname 0.0664 15 N3 -1.2468 -0.9693 1.2619 N.2 1 noname -0.2249 16 C11 -2.1708 2.0124 -0.5569 C.2 1 noname 0.0359 17 C12 -2.4797 0.8335 0.1329 C.2 1 noname 0.0265 18 C13 -3.1968 2.8164 -1.0808 C.2 1 noname -0.0192 19 C14 -3.8147 0.4326 0.3170 C.2 1 noname -0.0269 20 C15 -4.5377 2.4235 -0.9018 C.2 1 noname -0.0499 21 C16 -4.8447 1.2376 -0.2058 C.2 1 noname -0.0524 22 H1 3.1980 0.0693 2.4746 H 1 noname 0.0651 23 H2 7.1618 -0.1656 1.0806 H 1 noname 0.0634 24 H3 6.4618 0.7313 -1.0501 H 1 noname 0.0623 25 H4 2.0530 1.8512 -0.3330 H 1 noname 0.1357 26 H5 4.1428 1.2883 -1.4360 H 1 noname 0.0639 27 H6 0.0320 -2.3392 2.1328 H 1 noname 0.1062 28 H7 -2.9728 3.6754 -1.5838 H 1 noname 0.0637 29 H8 -4.0378 -0.4262 0.8220 H 1 noname 0.0630 30 H9 -5.2897 3.0015 -1.2778 H 1 noname 0.0623 31 H10 -5.8187 0.9606 -0.0797 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 27 1 22 13 16 1 23 14 17 1 24 14 15 1 25 16 18 1 26 16 17 2 27 17 19 1 28 18 20 2 29 18 28 1 30 19 21 2 31 19 29 1 32 20 21 1 33 20 30 1 34 21 31 1 @SUBSTRUCTURE 1 noname 1