@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3663 55 58 1 SMALL USER_CHARGES @ATOM 1 Br1 0.0000 9.5478 5.9376 Br 1 noname -0.0507 2 C1 0.8749 8.2778 4.8956 C.2 1 noname -0.0249 3 C2 0.1359 7.3018 4.2016 C.2 1 noname -0.0323 4 C3 2.2789 8.2858 4.8036 C.2 1 noname -0.0569 5 C4 0.7908 6.3388 3.4026 C.2 1 noname -0.0232 6 C5 2.9379 7.3208 4.0246 C.2 1 noname -0.0547 7 N1 0.1298 5.3598 2.7316 N.3 1 noname 0.0083 8 C6 2.1969 6.3479 3.3326 C.2 1 noname -0.0551 9 C7 -1.0022 5.5049 1.9876 C.2 1 noname 0.0584 10 N2 -1.5933 6.7190 1.8387 N.2 1 noname -0.2177 11 C8 -1.5733 4.3889 1.3396 C.2 1 noname 0.0037 12 C9 -2.7104 6.9050 1.0987 C.2 1 noname 0.0594 13 C10 -2.7404 4.6049 0.5677 C.2 1 noname 0.0254 14 C11 -1.0583 3.0798 1.4117 C.2 1 noname 0.0261 15 N3 -3.2714 5.8470 0.4717 N.2 1 noname -0.2357 16 C12 -3.3564 3.5369 -0.1052 C.2 1 noname 0.0102 17 N4 -1.6793 2.0739 0.7487 N.2 1 noname -0.2559 18 C13 -2.7974 2.2539 -0.0001 C.2 1 noname 0.0391 19 N5 -3.3795 1.2229 -0.6431 N.3 1 noname -0.1070 20 C14 -2.9005 -0.1100 -0.5711 C.3 1 noname 0.0026 21 C15 -3.7756 -1.0470 -1.4201 C.3 1 noname -0.0273 22 C16 -5.2137 -1.1569 -0.8780 C.3 1 noname -0.0005 23 N6 -5.9147 0.1440 -0.8610 N.3 1 noname -0.3006 24 C17 -7.1258 0.0601 -0.0229 C.3 1 noname 0.0111 25 C18 -6.2878 0.5841 -2.2210 C.3 1 noname 0.0111 26 C19 -7.8019 1.4372 0.0500 C.3 1 noname 0.0108 27 C20 -6.9668 1.9602 -2.1530 C.3 1 noname 0.0108 28 N7 -8.1709 1.8893 -1.3039 N.3 1 noname -0.3037 29 C21 -8.8110 3.2133 -1.2318 C.3 1 noname -0.0132 30 H1 -0.8821 7.2848 4.2776 H 1 noname 0.0651 31 H2 2.8279 8.9879 5.3026 H 1 noname 0.0634 32 H3 3.9569 7.3239 3.9626 H 1 noname 0.0623 33 H4 0.5327 4.4798 2.7486 H 1 noname 0.1357 34 H5 2.6848 5.6478 2.7727 H 1 noname 0.0639 35 H6 -3.1245 7.8341 1.0137 H 1 noname 0.1062 36 H7 -0.2213 2.8749 1.9577 H 1 noname 0.0848 37 H8 -4.1975 3.6930 -0.6612 H 1 noname 0.0679 38 H9 -4.1806 1.3950 -1.1631 H 1 noname 0.1296 39 H10 -2.9095 -0.4509 0.4659 H 1 noname 0.0433 40 H11 -1.8775 -0.1489 -0.9490 H 1 noname 0.0433 41 H12 -3.7876 -0.6999 -2.4521 H 1 noname 0.0293 42 H13 -3.3286 -2.0410 -1.4010 H 1 noname 0.0293 43 H14 -5.7717 -1.8709 -1.4860 H 1 noname 0.0431 44 H15 -5.1517 -1.5469 0.1390 H 1 noname 0.0431 45 H16 -6.8528 -0.2458 0.9881 H 1 noname 0.0443 46 H17 -7.8259 -0.6668 -0.4379 H 1 noname 0.0443 47 H18 -5.4007 0.6761 -2.8460 H 1 noname 0.0443 48 H19 -6.9718 -0.1338 -2.6770 H 1 noname 0.0443 49 H20 -7.1139 2.1482 0.5131 H 1 noname 0.0443 50 H21 -8.6979 1.3562 0.6671 H 1 noname 0.0443 51 H22 -6.2609 2.6873 -1.7479 H 1 noname 0.0443 52 H23 -7.2489 2.2623 -3.1620 H 1 noname 0.0443 53 H24 -9.0960 3.5384 -2.2338 H 1 noname 0.0394 54 H25 -9.7100 3.1544 -0.6158 H 1 noname 0.0394 55 H26 -8.1280 3.9464 -0.7988 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 32 1 12 7 9 1 13 7 33 1 14 8 34 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 35 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 36 1 26 16 18 1 27 16 37 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 38 1 32 20 21 1 33 20 39 1 34 20 40 1 35 21 22 1 36 21 41 1 37 21 42 1 38 22 23 1 39 22 43 1 40 22 44 1 41 23 24 1 42 23 25 1 43 24 26 1 44 24 45 1 45 24 46 1 46 25 27 1 47 25 47 1 48 25 48 1 49 26 28 1 50 26 49 1 51 26 50 1 52 27 28 1 53 27 51 1 54 27 52 1 55 28 29 1 56 29 53 1 57 29 54 1 58 29 55 1 @SUBSTRUCTURE 1 noname 1