@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3703 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 1.0662 6.8552 5.1606 Br 1 noname -0.0507 2 C1 -0.7718 6.7652 4.8757 C.2 1 noname -0.0249 3 C2 -1.2978 5.8543 3.9397 C.2 1 noname -0.0323 4 C3 -1.6409 7.6053 5.5967 C.2 1 noname -0.0570 5 C4 -2.6859 5.7853 3.7087 C.2 1 noname -0.0232 6 C5 -3.0269 7.5314 5.3848 C.2 1 noname -0.0547 7 N1 -3.1340 4.8684 2.8128 N.3 1 noname 0.0078 8 C6 -3.5480 6.6214 4.4498 C.2 1 noname -0.0552 9 C7 -4.0891 5.0574 1.8598 C.2 1 noname 0.0600 10 N2 -4.7021 6.2615 1.7189 N.2 1 noname -0.2180 11 C8 -4.4441 4.0025 0.9899 C.2 1 noname 0.0188 12 C9 -5.6482 6.4975 0.7809 C.2 1 noname 0.0598 13 C10 -5.4342 4.2785 0.0170 C.2 1 noname 0.0112 14 C11 -3.8692 2.7165 1.0459 C.2 1 noname 0.0004 15 N3 -6.0052 5.5035 -0.0619 N.2 1 noname -0.2369 16 C12 -5.8162 3.2606 -0.8679 C.2 1 noname 0.0394 17 C13 -4.2812 1.7156 0.1400 C.2 1 noname 0.0359 18 N4 -5.2343 2.0396 -0.7738 N.2 1 noname -0.2493 19 N5 -3.7613 0.4436 0.1420 N.3 1 noname -0.0985 20 C14 -4.2353 -0.5352 -0.7928 C.3 1 noname 0.0326 21 C15 -2.7333 0.0577 1.0611 C.3 1 noname -0.0069 22 C16 -5.6484 -1.0412 -0.4468 C.3 1 noname 0.0903 23 O1 -6.0224 -2.0391 -1.3867 O.3 1 noname -0.3893 24 C17 -5.6975 -1.6471 0.9632 C.3 1 noname 0.0705 25 O2 -6.9965 -2.1691 1.2153 O.3 1 noname -0.3935 26 H1 -0.6709 5.2403 3.4167 H 1 noname 0.0651 27 H2 -1.2729 8.2693 6.2798 H 1 noname 0.0634 28 H3 -3.6570 8.1354 5.9129 H 1 noname 0.0623 29 H4 -2.6941 4.0044 2.8249 H 1 noname 0.1357 30 H5 -4.5580 6.5675 4.3138 H 1 noname 0.0639 31 H6 -6.0852 7.4166 0.7100 H 1 noname 0.1062 32 H7 -3.1542 2.5066 1.7430 H 1 noname 0.0664 33 H8 -6.5263 3.4336 -1.5798 H 1 noname 0.0863 34 H9 -4.2434 -0.1132 -1.7998 H 1 noname 0.0462 35 H10 -3.5694 -1.4002 -0.8128 H 1 noname 0.0462 36 H11 -2.4464 -0.9852 0.9252 H 1 noname 0.0398 37 H12 -1.8474 0.6777 0.9092 H 1 noname 0.0398 38 H13 -3.0874 0.1798 2.0862 H 1 noname 0.0398 39 H14 -6.3645 -0.2211 -0.5067 H 1 noname 0.0638 40 H15 -6.8995 -2.4391 -1.2037 H 1 noname 0.2106 41 H16 -4.9645 -2.4501 1.0442 H 1 noname 0.0591 42 H17 -5.4736 -0.8781 1.7023 H 1 noname 0.0591 43 H18 -7.1066 -2.5670 2.1033 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 32 1 26 16 18 1 27 16 33 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 21 1 32 20 22 1 33 20 34 1 34 20 35 1 35 21 36 1 36 21 37 1 37 21 38 1 38 22 23 1 39 22 24 1 40 22 39 1 41 23 40 1 42 24 25 1 43 24 41 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1