@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3606 46 49 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.0880 9.2792 3.7928 Br 1 noname -0.0507 2 C1 -0.6581 7.5612 4.2289 C.2 1 noname -0.0249 3 C2 -1.2432 6.7402 3.2459 C.2 1 noname -0.0323 4 C3 -0.5012 7.0762 5.5400 C.2 1 noname -0.0570 5 C4 -1.6853 5.4391 3.5690 C.2 1 noname -0.0232 6 C5 -0.9243 5.7762 5.8641 C.2 1 noname -0.0547 7 N1 -2.2314 4.5942 2.6560 N.3 1 noname 0.0078 8 C6 -1.5083 4.9601 4.8811 C.2 1 noname -0.0552 9 C7 -3.1785 4.8992 1.7250 C.2 1 noname 0.0600 10 N2 -3.6926 6.1553 1.6411 N.2 1 noname -0.2180 11 C8 -3.6546 3.9052 0.8430 C.2 1 noname 0.0185 12 C9 -4.6407 6.5014 0.7421 C.2 1 noname 0.0598 13 C10 -4.6497 4.2943 -0.0869 C.2 1 noname 0.0106 14 C11 -3.1936 2.5722 0.8461 C.2 1 noname -0.0008 15 N3 -5.1107 5.5664 -0.1138 N.2 1 noname -0.2370 16 C12 -5.1548 3.3383 -0.9839 C.2 1 noname 0.0391 17 C13 -3.7317 1.6542 -0.0709 C.2 1 noname 0.0348 18 N4 -4.6848 2.0662 -0.9458 N.2 1 noname -0.2506 19 N5 -3.2947 0.3772 -0.0698 N.3 1 noname -0.1050 20 C14 -3.7918 -0.6088 -0.9638 C.3 1 noname 0.0265 21 C15 -3.1058 -1.8928 -0.7327 C.2 1 noname -0.0599 22 C16 -3.8179 -3.0228 -0.2826 C.2 1 noname -0.0435 23 C17 -1.7197 -2.0047 -0.9637 C.2 1 noname -0.0435 24 C18 -3.1539 -4.2418 -0.0636 C.2 1 noname -0.0285 25 C19 -1.0578 -3.2238 -0.7446 C.2 1 noname -0.0285 26 C20 -1.7659 -4.3518 -0.2916 C.2 1 noname 0.0000 27 O1 -1.0529 -5.4998 -0.0995 O.3 1 noname -0.2774 28 C21 -1.6570 -6.7138 0.3555 C.3 1 noname 0.0423 29 H1 -1.3443 7.0842 2.2899 H 1 noname 0.0651 30 H2 -0.0782 7.6603 6.2632 H 1 noname 0.0634 31 H3 -0.8053 5.4232 6.8152 H 1 noname 0.0623 32 H4 -1.9494 3.6682 2.7051 H 1 noname 0.1357 33 H5 -1.8094 4.0161 5.1262 H 1 noname 0.0639 34 H6 -4.9987 7.4555 0.7111 H 1 noname 0.1062 35 H7 -2.4766 2.2672 1.5051 H 1 noname 0.0664 36 H8 -5.8729 3.5953 -1.6619 H 1 noname 0.0863 37 H9 -2.6117 0.1212 0.5702 H 1 noname 0.1300 38 H10 -4.8689 -0.7167 -0.8098 H 1 noname 0.0482 39 H11 -3.6208 -0.2937 -1.9948 H 1 noname 0.0482 40 H12 -4.8220 -2.9597 -0.1116 H 1 noname 0.0626 41 H13 -1.1908 -1.1956 -1.2927 H 1 noname 0.0626 42 H14 -3.6870 -5.0478 0.2634 H 1 noname 0.0650 43 H15 -0.0538 -3.2907 -0.9146 H 1 noname 0.0650 44 H16 -0.8890 -7.4828 0.4316 H 1 noname 0.0535 45 H17 -2.1071 -6.5667 1.3386 H 1 noname 0.0535 46 H18 -2.4190 -7.0448 -0.3514 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 1 13 7 32 1 14 8 33 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 34 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 35 1 26 16 18 1 27 16 36 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 37 1 32 20 21 1 33 20 38 1 34 20 39 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 40 1 39 23 25 2 40 23 41 1 41 24 26 2 42 24 42 1 43 25 26 1 44 25 43 1 45 26 27 1 46 27 28 1 47 28 44 1 48 28 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1