@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3562 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 5.9128 4.4986 -0.0880 Br 1 noname -0.0507 2 C1 4.1748 4.9446 -0.5859 C.2 1 noname -0.0249 3 C2 3.0958 4.1337 -0.1879 C.2 1 noname -0.0324 4 C3 3.9348 6.0966 -1.3579 C.2 1 noname -0.0570 5 C4 1.7748 4.4587 -0.5678 C.2 1 noname -0.0232 6 C5 2.6218 6.4346 -1.7268 C.2 1 noname -0.0547 7 N1 0.6958 3.7278 -0.1868 N.3 1 noname 0.0052 8 C6 1.5468 5.6217 -1.3277 C.2 1 noname -0.0552 9 C7 0.5838 2.3699 -0.2017 C.2 1 noname 0.0320 10 N2 1.6026 1.5930 -0.6547 N.2 1 noname -0.2614 11 C8 -0.6051 1.7480 0.2402 C.2 1 noname -0.0612 12 C9 1.5306 0.2452 -0.6926 C.2 1 noname 0.0677 13 C10 -0.6512 0.3321 0.1922 C.2 1 noname 0.0446 14 C11 -1.7281 2.4560 0.7182 C.2 1 noname 0.0212 15 N3 0.4076 -0.3726 -0.2686 N.2 1 noname -0.2705 16 N4 2.5615 -0.4717 -1.1465 N.3 1 noname -0.0821 17 C12 -1.7982 -0.3517 0.6283 C.2 1 noname 0.0382 18 C13 -2.8811 1.7711 1.1412 C.2 1 noname 0.0450 19 C14 -2.9072 0.3592 1.1173 C.2 1 noname 0.0636 20 O1 -3.9351 2.5161 1.5733 O.3 1 noname -0.2653 21 O2 -3.9792 -0.3586 1.5493 O.3 1 noname -0.2627 22 C15 -5.1901 2.4192 0.8934 C.3 1 noname 0.0424 23 C16 -4.3562 -0.2805 2.9273 C.3 1 noname 0.0424 24 H1 3.2657 3.3048 0.3840 H 1 noname 0.0651 25 H2 4.7077 6.6956 -1.6508 H 1 noname 0.0634 26 H3 2.4478 7.2716 -2.2827 H 1 noname 0.0623 27 H4 -0.0871 4.2278 0.0882 H 1 noname 0.1357 28 H5 0.5968 5.8787 -1.5966 H 1 noname 0.0639 29 H6 -1.7192 3.4760 0.7553 H 1 noname 0.0659 30 H7 2.5035 -1.4385 -1.1734 H 1 noname 0.1273 31 H8 3.3654 -0.0216 -1.4495 H 1 noname 0.1273 32 H9 -1.8242 -1.3715 0.6013 H 1 noname 0.0674 33 H10 -5.8891 3.1212 1.3474 H 1 noname 0.0535 34 H11 -5.0681 2.6762 -0.1594 H 1 noname 0.0535 35 H12 -5.6031 1.4143 0.9744 H 1 noname 0.0535 36 H13 -5.2052 -0.9434 3.0953 H 1 noname 0.0535 37 H14 -3.5283 -0.6004 3.5623 H 1 noname 0.0535 38 H15 -4.6462 0.7354 3.1954 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 26 1 12 7 9 1 13 7 27 1 14 8 28 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 16 1 22 13 17 2 23 13 15 1 24 14 18 1 25 14 29 1 26 16 30 1 27 16 31 1 28 17 19 1 29 17 32 1 30 18 20 1 31 18 19 2 32 19 21 1 33 20 22 1 34 21 23 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 @SUBSTRUCTURE 1 noname 1