@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3665 54 56 1 SMALL USER_CHARGES @ATOM 1 Br1 2.5081 9.9684 2.5978 Br 1 noname -0.0507 2 C1 1.8201 8.4485 3.4229 C.2 1 noname -0.0249 3 C2 1.1561 7.4685 2.6599 C.2 1 noname -0.0323 4 C3 1.9631 8.2725 4.8119 C.2 1 noname -0.0569 5 C4 0.6230 6.3176 3.2790 C.2 1 noname -0.0232 6 C5 1.4500 7.1205 5.4310 C.2 1 noname -0.0547 7 N1 -0.0039 5.3306 2.5870 N.3 1 noname 0.0083 8 C6 0.7880 6.1456 4.6660 C.2 1 noname -0.0551 9 C7 -0.9550 5.4906 1.6250 C.2 1 noname 0.0584 10 N2 -1.3820 6.7287 1.2631 N.2 1 noname -0.2177 11 C8 -1.5290 4.3657 0.9981 C.2 1 noname 0.0037 12 C9 -2.3331 6.9297 0.3221 C.2 1 noname 0.0594 13 C10 -2.5261 4.5967 0.0201 C.2 1 noname 0.0254 14 C11 -1.1751 3.0317 1.2821 C.2 1 noname 0.0261 15 N3 -2.8942 5.8618 -0.2877 N.2 1 noname -0.2357 16 C12 -3.1402 3.5198 -0.6397 C.2 1 noname 0.0102 17 N4 -1.7861 2.0178 0.6222 N.2 1 noname -0.2559 18 C13 -2.7462 2.2118 -0.3177 C.2 1 noname 0.0391 19 N5 -3.3233 1.1698 -0.9497 N.3 1 noname -0.1070 20 C14 -2.9663 -0.1800 -0.6976 C.3 1 noname 0.0026 21 C15 -3.8294 -1.1400 -1.5326 C.3 1 noname -0.0273 22 C16 -3.6244 -0.9420 -3.0455 C.3 1 noname -0.0004 23 N6 -4.1744 0.3540 -3.5025 N.3 1 noname -0.2986 24 C17 -3.4895 0.8170 -4.7305 C.3 1 noname 0.0216 25 C18 -5.6385 0.2810 -3.6975 C.3 1 noname 0.0216 26 C19 -2.1965 1.5591 -4.3664 C.3 1 noname 0.0559 27 C20 -6.2616 1.6731 -3.5304 C.3 1 noname 0.0559 28 O1 -2.5145 2.7391 -3.6414 O.3 1 noname -0.3949 29 O2 -7.6746 1.5751 -3.6434 O.3 1 noname -0.3949 30 H1 1.0630 7.5866 1.6499 H 1 noname 0.0651 31 H2 2.4420 8.9746 5.3770 H 1 noname 0.0634 32 H3 1.5600 6.9916 6.4371 H 1 noname 0.0623 33 H4 0.2159 4.4206 2.8400 H 1 noname 0.1357 34 H5 0.4209 5.3116 5.1261 H 1 noname 0.0639 35 H6 -2.6232 7.8768 0.0771 H 1 noname 0.1062 36 H7 -0.4622 2.8158 1.9792 H 1 noname 0.0848 37 H8 -3.8582 3.6858 -1.3457 H 1 noname 0.0679 38 H9 -4.0003 1.3499 -1.6206 H 1 noname 0.1296 39 H10 -1.9143 -0.3340 -0.9446 H 1 noname 0.0433 40 H11 -3.1193 -0.4060 0.3583 H 1 noname 0.0433 41 H12 -3.5434 -2.1610 -1.2795 H 1 noname 0.0293 42 H13 -4.8774 -1.0019 -1.2716 H 1 noname 0.0293 43 H14 -2.5525 -0.9929 -3.2435 H 1 noname 0.0431 44 H15 -4.1075 -1.7589 -3.5845 H 1 noname 0.0431 45 H16 -3.2575 -0.0298 -5.3784 H 1 noname 0.0454 46 H17 -4.1205 1.5091 -5.2874 H 1 noname 0.0454 47 H18 -5.8725 -0.1129 -4.6884 H 1 noname 0.0454 48 H19 -6.0906 -0.3728 -2.9524 H 1 noname 0.0454 49 H20 -1.5535 0.9241 -3.7583 H 1 noname 0.0576 50 H21 -1.6685 1.8331 -5.2804 H 1 noname 0.0576 51 H22 -6.0056 2.0681 -2.5474 H 1 noname 0.0576 52 H23 -5.8886 2.3501 -4.2984 H 1 noname 0.0576 53 H24 -1.7356 3.2582 -3.3483 H 1 noname 0.2100 54 H25 -8.1486 2.4262 -3.5363 H 1 noname 0.2100 @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 29 1 53 27 51 1 54 27 52 1 55 28 53 1 56 29 54 1 @SUBSTRUCTURE 1 noname 1