@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3660 51 54 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.1790 9.6103 5.7406 Br 1 noname -0.0507 2 C1 0.7489 8.3222 4.7686 C.2 1 noname -0.0249 3 C2 0.0469 7.3332 4.0536 C.2 1 noname -0.0323 4 C3 2.1570 8.3303 4.7487 C.2 1 noname -0.0569 5 C4 0.7428 6.3572 3.3066 C.2 1 noname -0.0232 6 C5 2.8550 7.3522 4.0216 C.2 1 noname -0.0547 7 N1 0.1147 5.3661 2.6226 N.3 1 noname 0.0083 8 C6 2.1499 6.3672 3.3096 C.2 1 noname -0.0551 9 C7 -0.9623 5.5032 1.8006 C.2 1 noname 0.0584 10 N2 -1.5224 6.7214 1.5776 N.2 1 noname -0.2177 11 C8 -1.5064 4.3772 1.1476 C.2 1 noname 0.0037 12 C9 -2.5855 6.9004 0.7596 C.2 1 noname 0.0594 13 C10 -2.6175 4.5862 0.2946 C.2 1 noname 0.0254 14 C11 -1.0174 3.0641 1.2896 C.2 1 noname 0.0261 15 N3 -3.1206 5.8314 0.1276 N.2 1 noname -0.2357 16 C12 -3.2056 3.5072 -0.3863 C.2 1 noname 0.0102 17 N4 -1.6105 2.0481 0.6156 N.2 1 noname -0.2559 18 C13 -2.6746 2.2202 -0.2093 C.2 1 noname 0.0391 19 N5 -3.2267 1.1742 -0.8593 N.3 1 noname -0.1070 20 C14 -2.7377 -0.1518 -0.7302 C.3 1 noname 0.0026 21 C15 -3.5728 -1.0968 -1.6062 C.3 1 noname -0.0273 22 C16 -3.1128 -2.5558 -1.4412 C.3 1 noname -0.0004 23 N6 -1.6618 -2.7248 -1.6722 N.3 1 noname -0.2986 24 C17 -1.2548 -4.0848 -1.2621 C.3 1 noname 0.0219 25 C18 -1.3128 -2.5117 -3.0942 C.3 1 noname 0.0219 26 C19 0.2552 -4.2668 -1.4681 C.3 1 noname 0.0595 27 C20 0.1961 -2.7087 -3.3032 C.3 1 noname 0.0595 28 O1 0.5801 -3.9977 -2.8291 O.3 1 noname -0.3786 29 H1 -0.9742 7.3172 4.0766 H 1 noname 0.0651 30 H2 2.6790 9.0414 5.2627 H 1 noname 0.0634 31 H3 3.8750 7.3553 4.0127 H 1 noname 0.0623 32 H4 0.5037 4.4811 2.6936 H 1 noname 0.1357 33 H5 2.6669 5.6592 2.7866 H 1 noname 0.0639 34 H6 -2.9775 7.8315 0.6206 H 1 noname 0.1062 35 H7 -0.2204 2.8632 1.8937 H 1 noname 0.0848 36 H8 -4.0057 3.6593 -1.0023 H 1 noname 0.0679 37 H9 -3.9858 1.3362 -1.4403 H 1 noname 0.1296 38 H10 -1.6947 -0.1898 -1.0492 H 1 noname 0.0433 39 H11 -2.8078 -0.4707 0.3118 H 1 noname 0.0433 40 H12 -4.6200 -1.0287 -1.3092 H 1 noname 0.0293 41 H13 -3.4879 -0.7977 -2.6512 H 1 noname 0.0293 42 H14 -3.3479 -2.8608 -0.4201 H 1 noname 0.0431 43 H15 -3.6769 -3.1878 -2.1282 H 1 noname 0.0431 44 H16 -1.4829 -4.2348 -0.2060 H 1 noname 0.0454 45 H17 -1.7899 -4.8318 -1.8521 H 1 noname 0.0454 46 H18 -1.8569 -3.2157 -3.7252 H 1 noname 0.0454 47 H19 -1.5649 -1.4946 -3.3952 H 1 noname 0.0454 48 H20 0.7981 -3.5787 -0.8180 H 1 noname 0.0579 49 H21 0.5371 -5.2908 -1.2230 H 1 noname 0.0579 50 H22 0.4311 -2.6286 -4.3642 H 1 noname 0.0579 51 H23 0.7431 -1.9396 -2.7561 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 1 13 7 32 1 14 8 33 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 34 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 35 1 26 16 18 1 27 16 36 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 37 1 32 20 21 1 33 20 38 1 34 20 39 1 35 21 22 1 36 21 40 1 37 21 41 1 38 22 23 1 39 22 42 1 40 22 43 1 41 23 24 1 42 23 25 1 43 24 26 1 44 24 44 1 45 24 45 1 46 25 27 1 47 25 46 1 48 25 47 1 49 26 28 1 50 26 48 1 51 26 49 1 52 27 28 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1