@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3689 50 53 1 SMALL USER_CHARGES @ATOM 1 Br1 2.9496 6.7124 4.2028 Br 1 noname -0.0507 2 C1 3.1396 5.6564 2.6808 C.2 1 noname -0.0248 3 C2 2.1175 4.7624 2.3119 C.2 1 noname -0.0318 4 C3 4.2996 5.7545 1.8908 C.2 1 noname -0.0565 5 C4 2.2435 3.9634 1.1599 C.2 1 noname -0.0231 6 C5 4.4305 4.9665 0.7349 C.2 1 noname -0.0547 7 N1 1.1984 3.1564 0.8459 N.3 1 noname 0.0160 8 C6 3.4044 4.0805 0.3659 C.2 1 noname -0.0547 9 C7 1.2493 1.8984 0.3359 C.2 1 noname 0.0892 10 N2 2.4193 1.2615 0.0630 N.2 1 noname -0.2088 11 C8 0.0362 1.2285 0.1040 C.2 1 noname 0.0555 12 C9 2.4613 0.0025 -0.4339 C.2 1 noname 0.0627 13 N3 -1.1678 1.7975 0.3620 N.2 1 noname -0.2035 14 C10 0.1051 -0.0824 -0.4099 C.2 1 noname 0.0308 15 N4 1.3032 -0.6604 -0.6668 N.2 1 noname -0.2296 16 C11 -2.3289 1.1336 0.1410 C.2 1 noname 0.0948 17 C12 -1.1099 -0.7454 -0.6349 C.2 1 noname 0.0554 18 N5 -2.2839 -0.1253 -0.3558 N.2 1 noname -0.2178 19 N6 -3.5270 1.6956 0.3961 N.3 1 noname -0.0691 20 C13 -3.6900 3.0127 0.9031 C.3 1 noname 0.0041 21 C14 -3.2231 3.1288 2.3663 C.3 1 noname -0.0273 22 C15 -3.4731 4.5419 2.9213 C.3 1 noname -0.0004 23 N7 -2.9111 5.6040 2.0594 N.3 1 noname -0.2986 24 C16 -3.3452 6.9240 2.5614 C.3 1 noname 0.0219 25 C17 -1.4331 5.5510 2.0234 C.3 1 noname 0.0219 26 C18 -2.7983 8.0371 1.6555 C.3 1 noname 0.0595 27 C19 -0.8882 6.6701 1.1244 C.3 1 noname 0.0595 28 O1 -1.3792 7.9292 1.5785 O.3 1 noname -0.3786 29 H1 1.2724 4.6914 2.8819 H 1 noname 0.0651 30 H2 5.0496 6.3975 2.1469 H 1 noname 0.0634 31 H3 5.2695 5.0435 0.1579 H 1 noname 0.0623 32 H4 0.3123 3.4935 1.0510 H 1 noname 0.1358 33 H5 3.5034 3.5305 -0.4870 H 1 noname 0.0639 34 H6 3.3572 -0.4434 -0.6288 H 1 noname 0.1062 35 H7 -1.1139 -1.6954 -1.0069 H 1 noname 0.0864 36 H8 -4.3220 1.1787 0.1931 H 1 noname 0.1312 37 H9 -3.1380 3.7188 0.2792 H 1 noname 0.0433 38 H10 -4.7491 3.2668 0.8592 H 1 noname 0.0433 39 H11 -3.7801 2.4138 2.9743 H 1 noname 0.0293 40 H12 -2.1630 2.8918 2.4443 H 1 noname 0.0293 41 H13 -4.5522 4.6829 2.9964 H 1 noname 0.0431 42 H14 -3.0461 4.6109 3.9234 H 1 noname 0.0431 43 H15 -4.4343 6.9791 2.5625 H 1 noname 0.0454 44 H16 -2.9792 7.0801 3.5775 H 1 noname 0.0454 45 H17 -1.0271 5.6681 3.0295 H 1 noname 0.0454 46 H18 -1.1052 4.5980 1.6134 H 1 noname 0.0454 47 H19 -3.2293 7.9402 0.6575 H 1 noname 0.0579 48 H20 -3.0663 9.0092 2.0685 H 1 noname 0.0579 49 H21 -1.2102 6.4991 0.0964 H 1 noname 0.0579 50 H22 0.2007 6.6732 1.1615 H 1 noname 0.0579 @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 2 19 11 14 1 20 12 15 2 21 12 34 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 2 26 16 19 1 27 17 18 1 28 17 35 1 29 19 20 1 30 19 36 1 31 20 21 1 32 20 37 1 33 20 38 1 34 21 22 1 35 21 39 1 36 21 40 1 37 22 23 1 38 22 41 1 39 22 42 1 40 23 24 1 41 23 25 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 28 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1