@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3704 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.6453 8.7283 6.1400 Br 1 noname -0.0507 2 C1 -2.6092 7.5523 5.1350 C.2 1 noname -0.0249 3 C2 -3.2263 6.6273 4.2720 C.2 1 noname -0.0323 4 C3 -1.2062 7.5824 5.2391 C.2 1 noname -0.0570 5 C4 -2.4473 5.7353 3.5020 C.2 1 noname -0.0232 6 C5 -0.4262 6.6864 4.4880 C.2 1 noname -0.0547 7 N1 -2.9914 4.8043 2.6760 N.3 1 noname 0.0078 8 C6 -1.0463 5.7643 3.6281 C.2 1 noname -0.0552 9 C7 -3.9985 5.0013 1.7790 C.2 1 noname 0.0600 10 N2 -4.5656 6.2264 1.6290 N.2 1 noname -0.2180 11 C8 -4.4556 3.9323 0.9770 C.2 1 noname 0.0184 12 C9 -5.5597 6.4715 0.7450 C.2 1 noname 0.0598 13 C10 -5.4957 4.2173 0.0580 C.2 1 noname 0.0104 14 C11 -3.9346 2.6233 1.0481 C.2 1 noname -0.0011 15 N3 -6.0148 5.4644 -0.0318 N.2 1 noname -0.2370 16 C12 -5.9818 3.1863 -0.7609 C.2 1 noname 0.0390 17 C13 -4.4567 1.6273 0.2061 C.2 1 noname 0.0346 18 N4 -5.4528 1.9413 -0.6608 N.2 1 noname -0.2509 19 N5 -3.9607 0.3742 0.2702 N.3 1 noname -0.1072 20 C14 -4.4268 -0.6827 -0.5537 C.3 1 noname 0.0142 21 C15 -3.6748 -1.9797 -0.2147 C.3 1 noname 0.0106 22 N6 -2.2057 -1.8016 -0.2066 N.3 1 noname -0.3080 23 C16 -1.6927 -1.4916 -1.5547 C.3 1 noname -0.0136 24 C17 -1.5647 -3.0337 0.2873 C.3 1 noname -0.0136 25 H1 -4.2444 6.5944 4.2040 H 1 noname 0.0651 26 H2 -0.7452 8.2485 5.8611 H 1 noname 0.0634 27 H3 0.5907 6.7054 4.5681 H 1 noname 0.0623 28 H4 -2.5894 3.9233 2.6970 H 1 noname 0.1357 29 H5 -0.4703 5.1154 3.0901 H 1 noname 0.0639 30 H6 -5.9597 7.4066 0.6651 H 1 noname 0.1062 31 H7 -3.1866 2.3913 1.7022 H 1 noname 0.0664 32 H8 -6.7299 3.3684 -1.4309 H 1 noname 0.0863 33 H9 -3.2467 0.1853 0.8982 H 1 noname 0.1296 34 H10 -5.4929 -0.8417 -0.3837 H 1 noname 0.0445 35 H11 -4.2718 -0.4326 -1.6038 H 1 noname 0.0445 36 H12 -3.9978 -2.2997 0.7773 H 1 noname 0.0443 37 H13 -3.9558 -2.7517 -0.9337 H 1 noname 0.0443 38 H14 -0.6037 -1.4355 -1.5306 H 1 noname 0.0394 39 H15 -1.9948 -2.2616 -2.2647 H 1 noname 0.0394 40 H16 -2.0748 -0.5255 -1.8866 H 1 noname 0.0394 41 H17 -0.4837 -2.8976 0.3214 H 1 noname 0.0394 42 H18 -1.9188 -3.2557 1.2944 H 1 noname 0.0394 43 H19 -1.7998 -3.8747 -0.3675 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 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 30 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 31 1 26 16 18 1 27 16 32 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 33 1 32 20 21 1 33 20 34 1 34 20 35 1 35 21 22 1 36 21 36 1 37 21 37 1 38 22 23 1 39 22 24 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1