@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3437 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 4.1200 1.7898 1.4317 Br 1 noname -0.0501 2 C1 4.3679 2.3299 -0.3422 C.2 1 noname 0.0009 3 C2 3.3568 2.2449 -1.3391 C.2 1 noname 0.0129 4 C3 5.6399 2.8359 -0.6732 C.2 1 noname -0.0278 5 C4 3.6528 2.6700 -2.6631 C.2 1 noname 0.0009 6 C5 2.0708 1.7360 -1.0181 C.2 1 noname 0.0280 7 C6 5.9208 3.2540 -1.9811 C.2 1 noname -0.0427 8 Br2 2.4197 2.6101 -4.0691 Br 1 noname -0.0501 9 C7 4.9327 3.1711 -2.9700 C.2 1 noname -0.0278 10 C8 1.7337 0.3750 -1.2191 C.2 1 noname 0.0648 11 C9 1.0947 2.6070 -0.4900 C.2 1 noname 0.0037 12 N1 0.4817 -0.0439 -0.8970 N.2 1 noname -0.1818 13 N2 2.6607 -0.4829 -1.7250 N.3 1 noname -0.1056 14 C10 -0.1862 2.1271 -0.1709 C.2 1 noname 0.0038 15 C11 -0.4773 0.7641 -0.3879 C.2 1 noname 0.0597 16 C12 2.5076 -1.8008 -1.9920 C.2 1 noname 0.0456 17 C13 -1.2123 2.9241 0.3590 C.2 1 noname 0.0299 18 N3 -1.7004 0.2671 -0.0908 N.2 1 noname -0.1949 19 O1 3.5126 -2.3858 -2.4499 O.2 1 noname -0.2730 20 N4 1.3505 -2.4768 -1.7929 N.3 1 noname -0.0539 21 N5 -2.4194 2.3732 0.6380 N.2 1 noname -0.2280 22 C14 -2.6695 1.0612 0.4191 C.2 1 noname 0.0966 23 C15 1.1384 -3.8597 -2.0628 C.3 1 noname 0.0182 24 N6 -3.8715 0.5522 0.7072 N.3 1 noname -0.0781 25 C16 2.0554 -4.7507 -1.2028 C.3 1 noname -0.0469 26 C17 -0.3235 -4.1607 -1.6858 C.3 1 noname -0.0469 27 C18 1.3294 -4.1817 -3.5578 C.3 1 noname -0.0469 28 H1 6.3738 2.9030 0.0328 H 1 noname 0.0634 29 H2 6.8458 3.6191 -2.2121 H 1 noname 0.0623 30 H3 5.1577 3.4801 -3.9180 H 1 noname 0.0634 31 H4 1.3177 3.5931 -0.3379 H 1 noname 0.0638 32 H5 3.5346 -0.1128 -1.9200 H 1 noname 0.1400 33 H6 -1.0594 3.9182 0.5380 H 1 noname 0.0848 34 H7 0.6004 -1.9777 -1.4378 H 1 noname 0.1329 35 H8 -4.5626 1.1243 1.0733 H 1 noname 0.1273 36 H9 -4.0476 -0.3886 0.5503 H 1 noname 0.1273 37 H10 1.7923 -5.7997 -1.3497 H 1 noname 0.0249 38 H11 3.0973 -4.6086 -1.4857 H 1 noname 0.0249 39 H12 1.9344 -4.4976 -0.1487 H 1 noname 0.0249 40 H13 -0.5486 -5.2107 -1.8768 H 1 noname 0.0249 41 H14 -0.4846 -3.9497 -0.6277 H 1 noname 0.0249 42 H15 -0.9956 -3.5397 -2.2787 H 1 noname 0.0249 43 H16 1.0473 -5.2167 -3.7518 H 1 noname 0.0249 44 H17 0.7033 -3.5227 -4.1608 H 1 noname 0.0249 45 H18 2.3713 -4.0437 -3.8458 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 28 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 29 1 14 9 30 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 31 1 19 12 15 1 20 13 16 1 21 13 32 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 33 1 29 18 22 1 30 20 23 1 31 20 34 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 35 1 38 24 36 1 39 25 37 1 40 25 38 1 41 25 39 1 42 26 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1