@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3438 52 54 1 SMALL USER_CHARGES @ATOM 1 Br1 2.1759 2.4481 -3.9916 Br 1 noname -0.0501 2 C1 3.5179 2.6472 -2.7025 C.2 1 noname -0.0014 3 C2 3.3918 2.1982 -1.3584 C.2 1 noname 0.0125 4 C3 4.7049 3.2763 -3.1245 C.2 1 noname -0.0282 5 C4 4.4768 2.3923 -0.4593 C.2 1 noname -0.0014 6 C5 2.1997 1.5662 -0.9214 C.2 1 noname -0.0080 7 C6 5.7679 3.4633 -2.2314 C.2 1 noname -0.0449 8 Br2 4.4467 1.8543 1.3317 Br 1 noname -0.0501 9 C7 5.6538 3.0233 -0.9063 C.2 1 noname -0.0282 10 C8 2.0477 0.1612 -0.9423 C.2 1 noname 0.0512 11 C9 1.1217 2.3473 -0.4553 C.2 1 noname -0.0062 12 N1 0.8906 -0.4036 -0.5192 N.2 1 noname -0.2212 13 N2 3.0187 -0.6586 -1.3753 N.3 1 noname -0.1128 14 C10 -0.0673 1.7304 -0.0272 C.2 1 noname -0.0229 15 C11 -0.1604 0.3223 -0.0671 C.2 1 noname 0.0514 16 C12 -1.1874 2.4335 0.4437 C.2 1 noname 0.0248 17 N3 -1.2915 -0.2996 0.3388 N.2 1 noname -0.1942 18 N4 -2.2935 1.7555 0.8338 N.2 1 noname -0.2270 19 C13 -2.3586 0.4034 0.7879 C.2 1 noname 0.0980 20 N5 -3.4857 -0.2054 1.1950 N.3 1 noname -0.0682 21 C14 -3.6397 -1.6154 1.2221 C.3 1 noname 0.0041 22 C15 -5.0398 -1.9984 1.7291 C.3 1 noname -0.0273 23 C16 -5.2769 -1.5353 3.1782 C.3 1 noname -0.0006 24 N6 -5.3400 -0.0582 3.2623 N.3 1 noname -0.3037 25 C17 -6.6861 0.4408 2.9073 C.3 1 noname -0.0046 26 C18 -4.9180 0.4238 4.5944 C.3 1 noname -0.0046 27 C19 -6.5961 1.8769 2.3724 C.3 1 noname -0.0524 28 C20 -3.3860 0.4668 4.6794 C.3 1 noname -0.0524 29 H1 4.8068 3.6034 -4.0865 H 1 noname 0.0634 30 H2 6.6239 3.9204 -2.5464 H 1 noname 0.0623 31 H3 6.4398 3.1694 -0.2702 H 1 noname 0.0634 32 H4 1.2016 3.3664 -0.4292 H 1 noname 0.0638 33 H5 3.8607 -0.2945 -1.6882 H 1 noname 0.1258 34 H6 2.8736 -1.6176 -1.3742 H 1 noname 0.1258 35 H7 -1.1775 3.4526 0.4938 H 1 noname 0.0848 36 H8 -4.2187 0.3465 1.5071 H 1 noname 0.1312 37 H9 -3.5098 -2.0163 0.2151 H 1 noname 0.0433 38 H10 -2.8877 -2.0564 1.8791 H 1 noname 0.0433 39 H11 -5.7929 -1.5683 1.0682 H 1 noname 0.0293 40 H12 -5.1309 -3.0844 1.6952 H 1 noname 0.0293 41 H13 -6.2080 -1.9692 3.5473 H 1 noname 0.0431 42 H14 -4.4599 -1.9222 3.7873 H 1 noname 0.0431 43 H15 -7.1242 -0.1731 2.1204 H 1 noname 0.0427 44 H16 -7.3462 0.4108 3.7765 H 1 noname 0.0427 45 H17 -5.2831 1.4359 4.7674 H 1 noname 0.0427 46 H18 -5.3141 -0.2241 5.3785 H 1 noname 0.0427 47 H19 -7.5852 2.2049 2.0534 H 1 noname 0.0243 48 H20 -6.2312 2.5500 3.1475 H 1 noname 0.0243 49 H21 -5.9162 1.9059 1.5204 H 1 noname 0.0243 50 H22 -3.0900 0.8699 5.6485 H 1 noname 0.0243 51 H23 -2.9690 -0.5330 4.5675 H 1 noname 0.0243 52 H24 -2.9960 1.1089 3.8895 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 29 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 30 1 14 9 31 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 32 1 19 12 15 1 20 13 33 1 21 13 34 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 35 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 36 1 32 21 22 1 33 21 37 1 34 21 38 1 35 22 23 1 36 22 39 1 37 22 40 1 38 23 24 1 39 23 41 1 40 23 42 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 43 1 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1