@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3710 48 51 1 SMALL USER_CHARGES @ATOM 1 Br1 -1.5191 5.8170 7.4319 Br 1 noname -0.0507 2 C1 -1.7061 6.3241 5.6509 C.2 1 noname -0.0249 3 C2 -2.2712 5.4331 4.7179 C.2 1 noname -0.0323 4 C3 -1.2792 7.5972 5.2299 C.2 1 noname -0.0570 5 C4 -2.4253 5.8071 3.3689 C.2 1 noname -0.0232 6 C5 -1.4122 7.9723 3.8829 C.2 1 noname -0.0547 7 N1 -2.9544 4.8901 2.5169 N.3 1 noname 0.0078 8 C6 -1.9763 7.0803 2.9559 C.2 1 noname -0.0552 9 C7 -3.8515 5.1212 1.5178 C.2 1 noname 0.0600 10 N2 -4.3316 6.3714 1.2849 N.2 1 noname -0.2180 11 C8 -4.3096 4.0532 0.7139 C.2 1 noname 0.0184 12 C9 -5.2267 6.6445 0.3079 C.2 1 noname 0.0598 13 C10 -5.2427 4.3673 -0.3031 C.2 1 noname 0.0104 14 C11 -3.8866 2.7172 0.8769 C.2 1 noname -0.0011 15 N3 -5.6728 5.6395 -0.4790 N.2 1 noname -0.2370 16 C12 -5.7207 3.3382 -1.1311 C.2 1 noname 0.0390 17 C13 -4.3997 1.7242 0.0259 C.2 1 noname 0.0346 18 N4 -5.2888 2.0672 -0.9410 N.2 1 noname -0.2509 19 N5 -4.0007 0.4452 0.1810 N.3 1 noname -0.1072 20 C14 -4.4618 -0.6138 -0.6439 C.3 1 noname 0.0142 21 C15 -3.8368 -1.9418 -0.1888 C.3 1 noname 0.0114 22 N6 -2.3708 -1.8508 -0.0127 N.3 1 noname -0.2974 23 C16 -1.8748 -3.0988 0.6023 C.3 1 noname 0.0219 24 C17 -1.6858 -1.6277 -1.3048 C.3 1 noname 0.0219 25 C18 -0.3568 -3.0128 0.8173 C.3 1 noname 0.0595 26 C19 -0.1667 -1.5547 -1.0887 C.3 1 noname 0.0595 27 O1 0.2801 -2.7347 -0.4266 O.3 1 noname -0.3786 28 H1 -2.5793 4.5070 5.0200 H 1 noname 0.0651 29 H2 -0.8682 8.2533 5.8950 H 1 noname 0.0634 30 H3 -1.0963 8.8934 3.5759 H 1 noname 0.0623 31 H4 -2.6964 3.9681 2.6659 H 1 noname 0.1357 32 H5 -2.0534 7.3594 1.9769 H 1 noname 0.0639 33 H6 -5.5608 7.5976 0.1669 H 1 noname 0.1062 34 H7 -3.2166 2.4642 1.6040 H 1 noname 0.0664 35 H8 -6.3918 3.5423 -1.8721 H 1 noname 0.0863 36 H9 -3.3617 0.2362 0.8801 H 1 noname 0.1296 37 H10 -5.5479 -0.6937 -0.5699 H 1 noname 0.0445 38 H11 -4.1949 -0.4187 -1.6829 H 1 noname 0.0445 39 H12 -4.2919 -2.2108 0.7662 H 1 noname 0.0444 40 H13 -4.0809 -2.7178 -0.9168 H 1 noname 0.0444 41 H14 -2.3559 -3.2508 1.5694 H 1 noname 0.0454 42 H15 -2.0959 -3.9498 -0.0426 H 1 noname 0.0454 43 H16 -1.9098 -2.4427 -1.9957 H 1 noname 0.0454 44 H17 -2.0108 -0.6856 -1.7458 H 1 noname 0.0454 45 H18 -0.1318 -2.2187 1.5314 H 1 noname 0.0579 46 H19 0.0111 -3.9618 1.2094 H 1 noname 0.0579 47 H20 0.3352 -1.4686 -2.0527 H 1 noname 0.0579 48 H21 0.0732 -0.6805 -0.4816 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 30 1 12 7 9 1 13 7 31 1 14 8 32 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 33 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 34 1 26 16 18 1 27 16 35 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 36 1 32 20 21 1 33 20 37 1 34 20 38 1 35 21 22 1 36 21 39 1 37 21 40 1 38 22 23 1 39 22 24 1 40 23 25 1 41 23 41 1 42 23 42 1 43 24 26 1 44 24 43 1 45 24 44 1 46 25 27 1 47 25 45 1 48 25 46 1 49 26 27 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1