@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445951 41 43 1 SMALL USER_CHARGES @ATOM 1 Br1 7.6558 -2.1078 0.4388 Br 1 noname -0.0431 2 C1 8.4698 -3.7929 0.5489 C.2 1 noname 0.1062 3 C2 9.8928 -3.8218 0.6119 C.2 1 noname 0.0956 4 C3 7.7577 -5.0159 0.4929 C.2 1 noname 0.0307 5 O1 10.5718 -2.7687 0.6540 O.2 1 noname -0.2742 6 N1 10.5277 -5.0399 0.6210 N.3 1 noname 0.0744 7 N2 6.3776 -5.1218 0.4840 N.3 1 noname 0.0496 8 C4 8.5457 -6.1989 0.5210 C.2 1 noname 0.0476 9 N3 9.8557 -6.1298 0.5810 N.2 1 noname -0.2551 10 C5 11.9508 -5.1648 0.6721 C.3 1 noname 0.0327 11 N4 5.5925 -4.2207 0.9931 N.2 1 noname -0.2139 12 C6 5.5755 -6.1258 0.0460 C.2 1 noname 0.0230 13 C7 12.3867 -5.8158 2.0012 C.3 1 noname -0.0126 14 N5 4.3454 -4.5587 0.9521 N.2 1 noname -0.1374 15 C8 4.2713 -5.7618 0.3761 C.2 1 noname 0.0847 16 C9 5.9304 -7.3148 -0.7509 C.3 1 noname 0.0375 17 C10 13.8498 -6.0048 2.0732 C.2 1 noname -0.0544 18 C11 3.0702 -6.4608 0.1611 C.2 1 noname 0.1454 19 C12 14.7098 -4.8887 2.1233 C.2 1 noname -0.0568 20 C13 14.4057 -7.3008 2.1043 C.2 1 noname -0.0568 21 O2 3.0652 -7.5948 -0.3688 O.2 1 noname -0.2825 22 C14 1.7861 -5.8817 0.5712 C.3 1 noname 0.0008 23 C15 16.1028 -5.0636 2.1963 C.2 1 noname -0.0605 24 C16 15.7988 -7.4777 2.1774 C.2 1 noname -0.0605 25 C17 16.6478 -6.3586 2.2244 C.2 1 noname -0.0616 26 H1 8.1126 -7.1199 0.5440 H 1 noname 0.0874 27 H2 12.4387 -4.1927 0.5751 H 1 noname 0.0460 28 H3 12.2757 -5.7898 -0.1618 H 1 noname 0.0460 29 H4 11.8797 -6.7778 2.0962 H 1 noname 0.0330 30 H5 12.0677 -5.1808 2.8293 H 1 noname 0.0330 31 H6 5.1953 -7.4648 -1.5418 H 1 noname 0.0294 32 H7 6.8964 -7.1908 -1.2338 H 1 noname 0.0294 33 H8 5.9474 -8.1958 -0.1078 H 1 noname 0.0294 34 H9 14.3227 -3.9446 2.1073 H 1 noname 0.0625 35 H10 13.7977 -8.1187 2.0713 H 1 noname 0.0625 36 H11 0.9730 -6.5677 0.3293 H 1 noname 0.0314 37 H12 1.7901 -5.6997 1.6463 H 1 noname 0.0314 38 H13 1.6231 -4.9396 0.0452 H 1 noname 0.0314 39 H14 16.7188 -4.2505 2.2314 H 1 noname 0.0622 40 H15 16.1927 -8.4177 2.1984 H 1 noname 0.0622 41 H16 17.6578 -6.4866 2.2784 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 9 2 13 8 26 1 14 10 13 1 15 10 27 1 16 10 28 1 17 11 14 2 18 12 15 2 19 12 16 1 20 13 17 1 21 13 29 1 22 13 30 1 23 14 15 1 24 15 18 1 25 16 31 1 26 16 32 1 27 16 33 1 28 17 19 2 29 17 20 1 30 18 21 2 31 18 22 1 32 19 23 1 33 19 34 1 34 20 24 2 35 20 35 1 36 22 36 1 37 22 37 1 38 22 38 1 39 23 25 2 40 23 39 1 41 24 25 1 42 24 40 1 43 25 41 1 @SUBSTRUCTURE 1 noname 1