@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3701 39 41 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.7222 8.7891 6.2090 Br 1 noname -0.0507 2 C1 -2.6282 7.7071 5.1610 C.2 1 noname -0.0249 3 C2 -3.1963 6.7432 4.3071 C.2 1 noname -0.0323 4 C3 -1.2293 7.8472 5.2211 C.2 1 noname -0.0570 5 C4 -2.3753 5.9243 3.5022 C.2 1 noname -0.0232 6 C5 -0.4054 7.0232 4.4372 C.2 1 noname -0.0547 7 N1 -2.8704 4.9633 2.6812 N.3 1 noname 0.0078 8 C6 -0.9774 6.0633 3.5852 C.2 1 noname -0.0552 9 C7 -3.9264 5.0853 1.8283 C.2 1 noname 0.0600 10 N2 -4.5925 6.2644 1.7133 N.2 1 noname -0.2180 11 C8 -4.3365 3.9884 1.0393 C.2 1 noname 0.0188 12 C9 -5.6405 6.4364 0.8773 C.2 1 noname 0.0598 13 C10 -5.4365 4.1955 0.1734 C.2 1 noname 0.0111 14 C11 -3.7145 2.7234 1.0773 C.2 1 noname 0.0004 15 N3 -6.0536 5.3995 0.1154 N.2 1 noname -0.2369 16 C12 -5.8796 3.1315 -0.6245 C.2 1 noname 0.0394 17 C13 -4.1886 1.6755 0.2584 C.2 1 noname 0.0359 18 N4 -5.2496 1.9336 -0.5515 N.2 1 noname -0.2493 19 N5 -3.6316 0.4196 0.2554 N.3 1 noname -0.0987 20 C14 -4.1567 -0.6043 -0.6004 C.3 1 noname 0.0274 21 C15 -2.5277 0.0876 1.1045 C.3 1 noname -0.0069 22 C16 -3.7387 -0.3822 -2.0614 C.3 1 noname 0.0563 23 O1 -4.2027 -1.4662 -2.8553 O.3 1 noname -0.3949 24 H1 -4.2113 6.6292 4.2721 H 1 noname 0.0651 25 H2 -0.8033 8.5432 5.8361 H 1 noname 0.0634 26 H3 0.6085 7.1223 4.4862 H 1 noname 0.0623 27 H4 -2.3974 4.1173 2.6743 H 1 noname 0.1357 28 H5 -0.3694 5.4673 3.0223 H 1 noname 0.0639 29 H6 -6.1146 7.3385 0.8224 H 1 noname 0.1062 30 H7 -2.9216 2.5625 1.6984 H 1 noname 0.0664 31 H8 -6.6726 3.2535 -1.2554 H 1 noname 0.0863 32 H9 -3.7857 -1.5842 -0.2954 H 1 noname 0.0458 33 H10 -5.2457 -0.6322 -0.5334 H 1 noname 0.0458 34 H11 -2.2087 -0.9442 0.9605 H 1 noname 0.0398 35 H12 -1.6797 0.7367 0.8815 H 1 noname 0.0398 36 H13 -2.8137 0.2146 2.1505 H 1 noname 0.0398 37 H14 -4.1668 0.5457 -2.4403 H 1 noname 0.0577 38 H15 -2.6508 -0.3312 -2.1263 H 1 noname 0.0577 39 H16 -3.9728 -1.3982 -3.8063 H 1 noname 0.2100 @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 29 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 30 1 26 16 18 1 27 16 31 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 21 1 32 20 22 1 33 20 32 1 34 20 33 1 35 21 34 1 36 21 35 1 37 21 36 1 38 22 23 1 39 22 37 1 40 22 38 1 41 23 39 1 @SUBSTRUCTURE 1 noname 1