@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3721 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 2.6289 5.3505 6.4055 Br 1 noname -0.0507 2 C1 2.6539 4.9016 4.5996 C.2 1 noname -0.0249 3 C2 1.5219 4.3167 4.0006 C.2 1 noname -0.0323 4 C3 3.8058 5.1457 3.8266 C.2 1 noname -0.0570 5 C4 1.5398 3.9718 2.6357 C.2 1 noname -0.0232 6 C5 3.8227 4.8078 2.4617 C.2 1 noname -0.0547 7 N1 0.4488 3.4189 2.0628 N.3 1 noname 0.0078 8 C6 2.6917 4.2228 1.8668 C.2 1 noname -0.0552 9 C7 0.2318 2.0790 1.9659 C.2 1 noname 0.0600 10 N2 1.1407 1.2011 2.4679 N.2 1 noname -0.2180 11 C8 -0.9351 1.5831 1.3449 C.2 1 noname 0.0190 12 C9 0.9756 -0.1387 2.3989 C.2 1 noname 0.0598 13 C10 -1.0792 0.1761 1.2860 C.2 1 noname 0.0117 14 C11 -1.9372 2.4071 0.7910 C.2 1 noname 0.0011 15 N3 -0.1323 -0.6387 1.8080 N.2 1 noname -0.2368 16 C12 -2.2202 -0.3617 0.6751 C.2 1 noname 0.0396 17 C13 -3.0712 1.8281 0.1821 C.2 1 noname 0.0362 18 N4 -3.1552 0.4712 0.1551 N.2 1 noname -0.2486 19 N5 -4.0822 2.5702 -0.3797 N.3 1 noname -0.0935 20 C14 -5.2093 1.9193 -0.9876 C.3 1 noname 0.0903 21 C15 -4.0413 4.0012 -0.3896 C.3 1 noname -0.0064 22 C16 -6.0673 1.3043 -0.0096 C.2 1 noname 0.1424 23 O1 -6.3093 0.1084 -0.0516 O.2 1 noname -0.2505 24 O2 -6.6313 2.0344 0.9333 O.3 1 noname -0.2147 25 H1 0.6819 4.1367 4.5537 H 1 noname 0.0651 26 H2 4.6337 5.5697 4.2477 H 1 noname 0.0634 27 H3 4.6576 4.9868 1.9028 H 1 noname 0.0623 28 H4 -0.2201 4.0179 1.6999 H 1 noname 0.1357 29 H5 2.7097 3.9789 0.8759 H 1 noname 0.0639 30 H6 1.6805 -0.7657 2.7870 H 1 noname 0.1062 31 H7 -1.8422 3.4211 0.8291 H 1 noname 0.0664 32 H8 -2.3503 -1.3716 0.6191 H 1 noname 0.0863 33 H9 -5.8143 2.6343 -1.5446 H 1 noname 0.0543 34 H10 -4.8593 1.1663 -1.6976 H 1 noname 0.0543 35 H11 -4.9253 4.4242 -0.8676 H 1 noname 0.0398 36 H12 -4.0003 4.3772 0.6343 H 1 noname 0.0398 37 H13 -3.1614 4.3452 -0.9356 H 1 noname 0.0398 38 H14 -7.1944 1.5155 1.5443 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 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 30 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 31 1 26 16 18 1 27 16 32 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 21 1 32 20 22 1 33 20 33 1 34 20 34 1 35 21 35 1 36 21 36 1 37 21 37 1 38 22 23 2 39 22 24 1 40 24 38 1 @SUBSTRUCTURE 1 noname 1