@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3616 27 29 1 SMALL USER_CHARGES @ATOM 1 Br1 4.5006 1.3222 7.4203 Br 1 noname -0.0507 2 C1 2.6556 1.0863 7.3294 C.2 1 noname -0.0248 3 C2 2.0065 1.0563 6.0805 C.2 1 noname -0.0318 4 C3 1.9045 0.9404 8.5104 C.2 1 noname -0.0565 5 C4 0.6095 0.8674 6.0025 C.2 1 noname -0.0231 6 C5 0.5114 0.7704 8.4415 C.2 1 noname -0.0547 7 N1 -0.0765 0.8534 4.8306 N.3 1 noname 0.0155 8 C6 -0.1315 0.7384 7.1926 C.2 1 noname -0.0547 9 C7 0.2934 0.2425 3.6747 C.2 1 noname 0.0858 10 N2 1.4513 -0.4593 3.5597 N.2 1 noname -0.2096 11 C8 -0.5656 0.3276 2.5647 C.2 1 noname 0.0477 12 C9 1.8172 -1.0773 2.4118 C.2 1 noname 0.0617 13 N3 -1.7447 1.0026 2.6008 N.2 1 noname -0.2237 14 C10 -0.1657 -0.3253 1.3758 C.2 1 noname 0.0387 15 N4 1.0052 -1.0043 1.3309 N.2 1 noname -0.2310 16 C11 -2.5727 1.0837 1.5288 C.2 1 noname 0.0075 17 C12 -1.0087 -0.2552 0.2548 C.2 1 noname 0.0056 18 C13 -2.2208 0.4518 0.3249 C.2 1 noname -0.0108 19 H1 2.5485 1.1774 5.2245 H 1 noname 0.0651 20 H2 2.3614 0.9614 9.4235 H 1 noname 0.0634 21 H3 -0.0335 0.6705 9.2975 H 1 noname 0.0623 22 H4 -0.9455 1.2865 4.8276 H 1 noname 0.1358 23 H5 -1.1446 0.6165 7.1536 H 1 noname 0.0639 24 H6 2.6952 -1.5932 2.3619 H 1 noname 0.1062 25 H7 -3.4488 1.6018 1.5989 H 1 noname 0.0839 26 H8 -0.7428 -0.7192 -0.6140 H 1 noname 0.0646 27 H9 -2.8369 0.5058 -0.4860 H 1 noname 0.0639 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 19 1 6 4 6 2 7 4 20 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 21 1 12 7 9 1 13 7 22 1 14 8 23 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 24 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 2 26 16 25 1 27 17 18 1 28 17 26 1 29 18 27 1 @SUBSTRUCTURE 1 noname 1