@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3670 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 2.0183 6.8564 7.1207 Br 1 noname -0.0507 2 C1 1.7333 7.1114 5.2987 C.2 1 noname -0.0249 3 C2 1.0462 6.1394 4.5467 C.2 1 noname -0.0323 4 C3 2.2072 8.2765 4.6677 C.2 1 noname -0.0569 5 C4 0.8201 6.3265 3.1697 C.2 1 noname -0.0232 6 C5 1.9981 8.4646 3.2907 C.2 1 noname -0.0547 7 N1 0.1800 5.3375 2.4907 N.3 1 noname 0.0083 8 C6 1.3131 7.4916 2.5437 C.2 1 noname -0.0551 9 C7 -0.7890 5.4936 1.5457 C.2 1 noname 0.0584 10 N2 -1.2431 6.7287 1.2057 N.2 1 noname -0.2177 11 C8 -1.3491 4.3666 0.9087 C.2 1 noname 0.0037 12 C9 -2.2062 6.9248 0.2767 C.2 1 noname 0.0594 13 C10 -2.3522 4.5936 -0.0643 C.2 1 noname 0.0254 14 C11 -0.9711 3.0355 1.1718 C.2 1 noname 0.0261 15 N3 -2.7493 5.8557 -0.3482 N.2 1 noname -0.2357 16 C12 -2.9443 3.5156 -0.7432 C.2 1 noname 0.0103 17 N4 -1.5643 2.0205 0.4968 N.2 1 noname -0.2559 18 C13 -2.5254 2.2106 -0.4432 C.2 1 noname 0.0392 19 N5 -3.0815 1.1656 -1.0922 N.3 1 noname -0.1067 20 C14 -2.7105 -0.1804 -0.8391 C.3 1 noname 0.0107 21 C15 -3.5176 -1.1154 -1.7511 C.3 1 noname 0.0464 22 C16 -3.1697 -2.4874 -1.5080 C.2 1 noname 0.1354 23 O1 -2.6757 -3.1704 -2.3890 O.2 1 noname -0.2555 24 O2 -3.3947 -3.0303 -0.3279 O.3 1 noname -0.2186 25 H1 0.7041 5.2904 5.0008 H 1 noname 0.0651 26 H2 2.7082 8.9897 5.1998 H 1 noname 0.0634 27 H3 2.3471 9.3067 2.8327 H 1 noname 0.0623 28 H4 0.4150 4.4295 2.7327 H 1 noname 0.1357 29 H5 1.1810 7.6316 1.5417 H 1 noname 0.0639 30 H6 -2.5193 7.8689 0.0508 H 1 noname 0.1062 31 H7 -0.2541 2.8205 1.8659 H 1 noname 0.0848 32 H8 -3.6665 3.6816 -1.4452 H 1 noname 0.0679 33 H9 -3.7626 1.3436 -1.7601 H 1 noname 0.1296 34 H10 -1.6445 -0.3113 -1.0391 H 1 noname 0.0437 35 H11 -2.9136 -0.4243 0.2059 H 1 noname 0.0437 36 H12 -4.5827 -0.9833 -1.5580 H 1 noname 0.0385 37 H13 -3.3126 -0.8653 -2.7931 H 1 noname 0.0385 38 H14 -3.1267 -3.9713 -0.2728 H 1 noname 0.2213 @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 18 2 29 18 19 1 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 2 39 22 24 1 40 24 38 1 @SUBSTRUCTURE 1 noname 1