@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3558 54 56 1 SMALL USER_CHARGES @ATOM 1 Br1 6.2123 4.2287 -0.7189 Br 1 noname -0.0507 2 C1 4.7023 4.6848 0.2711 C.2 1 noname -0.0249 3 C2 3.5112 3.9488 0.1261 C.2 1 noname -0.0324 4 C3 4.7463 5.7698 1.1671 C.2 1 noname -0.0571 5 C4 2.3652 4.2809 0.8822 C.2 1 noname -0.0232 6 C5 3.6042 6.1158 1.9091 C.2 1 noname -0.0547 7 N1 1.1901 3.6109 0.7692 N.3 1 noname 0.0047 8 C6 2.4171 5.3769 1.7632 C.2 1 noname -0.0552 9 C7 1.0291 2.2579 0.7853 C.2 1 noname 0.0375 10 N2 2.1010 1.4360 0.9393 N.2 1 noname -0.2422 11 C8 -0.2569 1.6900 0.6583 C.2 1 noname -0.0125 12 C9 1.9930 0.0900 0.9654 C.2 1 noname 0.0408 13 C10 -0.3409 0.2760 0.6824 C.2 1 noname 0.0464 14 C11 -1.4429 2.4420 0.5094 C.2 1 noname 0.0267 15 N3 0.7729 -0.4768 0.8334 N.2 1 noname -0.2518 16 C12 -1.5860 -0.3559 0.5534 C.2 1 noname 0.0381 17 C13 -2.6960 1.8140 0.3904 C.2 1 noname 0.0457 18 C14 -2.7680 0.3981 0.4235 C.2 1 noname 0.0604 19 O1 -3.7660 2.6581 0.2615 O.3 1 noname -0.2631 20 O2 -3.9640 -0.2437 0.3215 O.3 1 noname -0.2606 21 C15 -5.1261 2.2261 0.1655 C.3 1 noname 0.0535 22 C16 -4.3501 -1.1687 1.3446 C.3 1 noname 0.0535 23 C17 -6.0521 3.4502 0.0996 C.3 1 noname -0.0293 24 C18 -5.7361 -1.7486 1.0366 C.3 1 noname -0.0293 25 C19 -5.7782 4.2943 -1.1563 C.3 1 noname -0.0539 26 C20 -5.7172 -2.5516 -0.2733 C.3 1 noname -0.0539 27 C21 -6.6992 5.5223 -1.1892 C.3 1 noname -0.0653 28 C22 -7.0802 -3.2126 -0.5152 C.3 1 noname -0.0653 29 H1 3.4722 3.1659 -0.5297 H 1 noname 0.0651 30 H2 5.6052 6.3109 1.2861 H 1 noname 0.0634 31 H3 3.6361 6.9029 2.5572 H 1 noname 0.0623 32 H4 0.3851 4.1509 0.7183 H 1 noname 0.1357 33 H5 1.5921 5.6359 2.3063 H 1 noname 0.0639 34 H6 2.8219 -0.4918 1.0854 H 1 noname 0.1062 35 H7 -1.4019 3.4631 0.4944 H 1 noname 0.0659 36 H8 -1.6340 -1.3758 0.5575 H 1 noname 0.0674 37 H9 -5.2691 1.6172 -0.7293 H 1 noname 0.0571 38 H10 -5.3931 1.6442 1.0486 H 1 noname 0.0571 39 H11 -3.6371 -1.9926 1.4146 H 1 noname 0.0571 40 H12 -4.3952 -0.6506 2.3056 H 1 noname 0.0571 41 H13 -7.0882 3.1083 0.0836 H 1 noname 0.0290 42 H14 -5.8912 4.0613 0.9886 H 1 noname 0.0290 43 H15 -6.0302 -2.4066 1.8556 H 1 noname 0.0290 44 H16 -6.4582 -0.9356 0.9547 H 1 noname 0.0290 45 H17 -4.7412 4.6323 -1.1492 H 1 noname 0.0264 46 H18 -5.9552 3.6913 -2.0482 H 1 noname 0.0264 47 H19 -5.4912 -1.8826 -1.1042 H 1 noname 0.0264 48 H20 -4.9502 -3.3245 -0.2182 H 1 noname 0.0264 49 H21 -6.4803 6.1184 -2.0742 H 1 noname 0.0230 50 H22 -7.7423 5.2034 -1.2222 H 1 noname 0.0230 51 H23 -6.5373 6.1314 -0.2992 H 1 noname 0.0230 52 H24 -7.0613 -3.7445 -1.4671 H 1 noname 0.0230 53 H25 -7.2963 -3.9195 0.2867 H 1 noname 0.0230 54 H26 -7.8593 -2.4495 -0.5452 H 1 noname 0.0230 @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 18 20 1 31 19 21 1 32 20 22 1 33 21 23 1 34 21 37 1 35 21 38 1 36 22 24 1 37 22 39 1 38 22 40 1 39 23 25 1 40 23 41 1 41 23 42 1 42 24 26 1 43 24 43 1 44 24 44 1 45 25 27 1 46 25 45 1 47 25 46 1 48 26 28 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1