@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3610 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 4.4886 5.4586 4.2242 Br 1 noname -0.0507 2 C1 3.9596 4.7696 2.5782 C.2 1 noname -0.0249 3 C2 2.6634 4.2427 2.4152 C.2 1 noname -0.0323 4 C3 4.8526 4.7757 1.4892 C.2 1 noname -0.0569 5 C4 2.2613 3.7197 1.1712 C.2 1 noname -0.0232 6 C5 4.4505 4.2587 0.2452 C.2 1 noname -0.0547 7 N1 1.0132 3.2267 1.0103 N.3 1 noname 0.0084 8 C6 3.1563 3.7348 0.0852 C.2 1 noname -0.0551 9 C7 0.6501 1.9527 1.3183 C.2 1 noname 0.0587 10 N2 1.5621 1.0747 1.8124 N.2 1 noname -0.2156 11 C8 -0.6789 1.5217 1.1274 C.2 1 noname 0.0014 12 C9 1.2491 -0.2032 2.1295 C.2 1 noname 0.0681 13 C10 -0.9799 0.1817 1.4674 C.2 1 noname 0.0520 14 C11 -1.7170 2.3328 0.6254 C.2 1 noname -0.0122 15 N3 -0.0190 -0.6362 1.9535 N.2 1 noname -0.2082 16 N4 -2.2411 -0.2892 1.3075 N.2 1 noname -0.2245 17 C12 -3.0121 1.8109 0.4734 C.2 1 noname -0.0255 18 C13 -3.2532 0.4728 0.8275 C.2 1 noname 0.0358 19 N5 -4.4733 -0.0630 0.6985 N.3 1 noname -0.1173 20 H1 2.0083 4.2357 3.1993 H 1 noname 0.0651 21 H2 5.7945 5.1548 1.5932 H 1 noname 0.0634 22 H3 5.0985 4.2657 -0.5428 H 1 noname 0.0623 23 H4 0.3381 3.8198 0.6483 H 1 noname 0.1357 24 H5 2.8703 3.3608 -0.8207 H 1 noname 0.0639 25 H6 1.9621 -0.8322 2.4965 H 1 noname 0.1062 26 H7 -1.5400 3.3039 0.3694 H 1 noname 0.0632 27 H8 -3.7642 2.3979 0.1105 H 1 noname 0.0656 28 H9 -4.6193 -0.9880 0.9496 H 1 noname 0.1257 29 H10 -5.2074 0.4699 0.3566 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 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 25 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 26 1 26 16 18 1 27 17 18 2 28 17 27 1 29 18 19 1 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1