@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3719 44 47 1 SMALL USER_CHARGES @ATOM 1 Br1 0.5352 9.3951 1.3384 Br 1 noname -0.0507 2 C1 -0.3498 8.1331 0.2955 C.2 1 noname -0.0249 3 C2 -0.4248 6.7922 0.7195 C.2 1 noname -0.0323 4 C3 -0.9528 8.5162 -0.9164 C.2 1 noname -0.0570 5 C4 -1.0879 5.8262 -0.0684 C.2 1 noname -0.0232 6 C5 -1.6299 7.5642 -1.6964 C.2 1 noname -0.0547 7 N1 -1.2179 4.5252 0.3026 N.3 1 noname 0.0078 8 C6 -1.7009 6.2272 -1.2704 C.2 1 noname -0.0552 9 C7 -0.2570 3.7272 0.8486 C.2 1 noname 0.0600 10 N2 0.9989 4.2002 1.0647 N.2 1 noname -0.2180 11 C8 -0.5510 2.3872 1.1847 C.2 1 noname 0.0189 12 C9 1.9849 3.4452 1.5997 C.2 1 noname 0.0598 13 C10 0.4979 1.6222 1.7437 C.2 1 noname 0.0114 14 C11 -1.8181 1.7942 0.9957 C.2 1 noname 0.0007 15 N3 1.7249 2.1623 1.9358 N.2 1 noname -0.2369 16 C12 0.2468 0.2892 2.0978 C.2 1 noname 0.0395 17 C13 -2.0381 0.4472 1.3617 C.2 1 noname 0.0361 18 N4 -0.9871 -0.2316 1.8958 N.2 1 noname -0.2490 19 N5 -3.2412 -0.2096 1.2168 N.3 1 noname -0.0964 20 C14 -4.4362 0.3663 0.6718 C.3 1 noname 0.0173 21 C15 -3.4102 -1.5706 1.6348 C.3 1 noname 0.0173 22 C16 -5.5493 0.3153 1.7289 C.3 1 noname 0.0112 23 C17 -4.5173 -1.6416 2.6979 C.3 1 noname 0.0112 24 N6 -5.7713 -1.0785 2.1609 N.3 1 noname -0.3037 25 C18 -6.8254 -1.1215 3.1900 C.3 1 noname -0.0132 26 H1 -0.0009 6.5152 1.6066 H 1 noname 0.0651 27 H2 -0.9079 9.4853 -1.2354 H 1 noname 0.0634 28 H3 -2.0729 7.8443 -2.5723 H 1 noname 0.0623 29 H4 -2.0750 4.1122 0.1196 H 1 noname 0.1357 30 H5 -2.1990 5.5443 -1.8434 H 1 noname 0.0639 31 H6 2.9139 3.8393 1.7488 H 1 noname 0.1062 32 H7 -2.5692 2.3493 0.5957 H 1 noname 0.0664 33 H8 0.9848 -0.2866 2.5048 H 1 noname 0.0863 34 H9 -4.7483 -0.2206 -0.1930 H 1 noname 0.0448 35 H10 -4.3263 1.3984 0.3478 H 1 noname 0.0448 36 H11 -3.7073 -2.1736 0.7759 H 1 noname 0.0448 37 H12 -2.5052 -2.0096 2.0579 H 1 noname 0.0448 38 H13 -6.4674 0.7134 1.2939 H 1 noname 0.0443 39 H14 -5.2633 0.9354 2.5810 H 1 noname 0.0443 40 H15 -4.2003 -1.0865 3.5830 H 1 noname 0.0443 41 H16 -4.6743 -2.6855 2.9720 H 1 noname 0.0443 42 H17 -6.9944 -2.1535 3.4990 H 1 noname 0.0394 43 H18 -6.5345 -0.5295 4.0590 H 1 noname 0.0394 44 H19 -7.7545 -0.7235 2.7800 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 32 1 26 16 18 1 27 16 33 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 21 1 32 20 22 1 33 20 34 1 34 20 35 1 35 21 23 1 36 21 36 1 37 21 37 1 38 22 24 1 39 22 38 1 40 22 39 1 41 23 24 1 42 23 40 1 43 23 41 1 44 24 25 1 45 25 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1