@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3667 45 48 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.0879 9.4423 5.8169 Br 1 noname -0.0507 2 C1 0.8229 8.2054 4.7660 C.2 1 noname -0.0249 3 C2 0.1099 7.2444 4.0250 C.2 1 noname -0.0323 4 C3 2.2299 8.2244 4.7120 C.2 1 noname -0.0569 5 C4 0.7918 6.3075 3.2191 C.2 1 noname -0.0232 6 C5 2.9158 7.2845 3.9261 C.2 1 noname -0.0547 7 N1 0.1578 5.3385 2.5081 N.3 1 noname 0.0083 8 C6 2.1988 6.3275 3.1881 C.2 1 noname -0.0551 9 C7 -0.9681 5.4826 1.7552 C.2 1 noname 0.0584 10 N2 -1.5812 6.6886 1.6313 N.2 1 noname -0.2177 11 C8 -1.5131 4.3737 1.0743 C.2 1 noname 0.0037 12 C9 -2.6962 6.8717 0.8873 C.2 1 noname 0.0594 13 C10 -2.6802 4.5857 0.3013 C.2 1 noname 0.0254 14 C11 -0.9732 3.0727 1.1163 C.2 1 noname 0.0261 15 N3 -3.2332 5.8188 0.2314 N.2 1 noname -0.2357 16 C12 -3.2742 3.5217 -0.3975 C.2 1 noname 0.0102 17 N4 -1.5742 2.0718 0.4294 N.2 1 noname -0.2559 18 C13 -2.6943 2.2468 -0.3185 C.2 1 noname 0.0391 19 N5 -3.2563 1.2138 -0.9804 N.3 1 noname -0.1070 20 C14 -2.7244 -0.1010 -0.9404 C.3 1 noname 0.0029 21 C15 -3.6004 -1.0379 -1.7833 C.3 1 noname -0.0239 22 C16 -3.0545 -2.4749 -1.7323 C.3 1 noname -0.0551 23 N6 -3.8915 -3.3668 -2.4612 N.3 1 noname -0.0452 24 C17 -4.5955 -4.3948 -1.9572 C.2 1 noname -0.0490 25 C18 -4.1156 -3.3458 -3.7832 C.2 1 noname -0.0717 26 N7 -5.2716 -5.0307 -2.9292 N.2 1 noname -0.2423 27 C19 -4.9826 -4.3887 -4.0701 C.2 1 noname 0.0080 28 H1 -0.9100 7.2195 4.0751 H 1 noname 0.0651 29 H2 2.7598 8.9154 5.2451 H 1 noname 0.0634 30 H3 3.9357 7.2945 3.8931 H 1 noname 0.0623 31 H4 0.5777 4.4656 2.5042 H 1 noname 0.1357 32 H5 2.7077 5.6466 2.6232 H 1 noname 0.0639 33 H6 -3.1262 7.7947 0.8224 H 1 noname 0.1062 34 H7 -0.1333 2.8708 1.6594 H 1 noname 0.0848 35 H8 -4.1163 3.6758 -0.9535 H 1 noname 0.0679 36 H9 -4.0574 1.3759 -1.5014 H 1 noname 0.1296 37 H10 -1.7084 -0.1009 -1.3404 H 1 noname 0.0433 38 H11 -2.7054 -0.4579 0.0915 H 1 noname 0.0433 39 H12 -4.6194 -1.0279 -1.3923 H 1 noname 0.0296 40 H13 -3.6094 -0.6869 -2.8163 H 1 noname 0.0296 41 H14 -2.0485 -2.4948 -2.1552 H 1 noname 0.0473 42 H15 -2.9955 -2.7859 -0.6873 H 1 noname 0.0473 43 H16 -4.6176 -4.6587 -0.9712 H 1 noname 0.1015 44 H17 -3.7226 -2.6857 -4.4541 H 1 noname 0.0808 45 H18 -5.3396 -4.6287 -4.9951 H 1 noname 0.0853 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 30 1 12 7 9 1 13 7 31 1 14 8 32 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 33 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 34 1 26 16 18 1 27 16 35 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 36 1 32 20 21 1 33 20 37 1 34 20 38 1 35 21 22 1 36 21 39 1 37 21 40 1 38 22 23 1 39 22 41 1 40 22 42 1 41 23 24 1 42 23 25 1 43 24 26 2 44 24 43 1 45 25 27 2 46 25 44 1 47 26 27 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1