@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442772 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 33.8091 -14.0079 0.0000 Br 1 noname -0.0508 2 C1 35.4721 -13.3838 0.5540 C.2 1 noname -0.0257 3 C2 36.5001 -14.2918 0.8691 C.2 1 noname -0.0346 4 C3 35.7101 -12.0007 0.6591 C.2 1 noname -0.0346 5 C4 37.7551 -13.8187 1.2862 C.2 1 noname -0.0491 6 C5 36.9671 -11.5317 1.0761 C.2 1 noname -0.0491 7 C6 38.0021 -12.4337 1.3952 C.2 1 noname -0.0498 8 C7 39.3280 -11.9226 1.8373 C.3 1 noname 0.0327 9 C8 39.6950 -12.3956 3.2704 C.3 1 noname 0.0875 10 C9 40.4410 -12.3345 0.8433 C.3 1 noname -0.0033 11 O1 40.9680 -11.8685 3.6295 O.3 1 noname -0.3876 12 C10 38.7139 -11.9735 4.2975 C.2 1 noname -0.0422 13 N1 40.1770 -11.8495 -0.4666 N.3 1 noname 0.0217 14 C11 38.4979 -10.6054 4.5625 C.2 1 noname -0.0488 15 C12 37.9759 -12.9345 5.0206 C.2 1 noname -0.0488 16 N2 40.0709 -10.5954 -0.7825 N.2 1 noname -0.2171 17 C13 39.9899 -12.5895 -1.5656 C.2 1 noname -0.0261 18 C14 37.5618 -10.2033 5.5306 C.2 1 noname -0.0583 19 C15 37.0388 -12.5334 5.9887 C.2 1 noname -0.0583 20 N3 39.8178 -10.4644 -2.0485 N.2 1 noname -0.1615 21 C16 39.7548 -11.6894 -2.5865 C.2 1 noname 0.0570 22 C17 36.8317 -11.1683 6.2437 C.2 1 noname -0.0611 23 H1 36.3420 -15.2978 0.7971 H 1 noname 0.0634 24 H2 34.9740 -11.3287 0.4331 H 1 noname 0.0634 25 H3 38.4921 -14.4877 1.5102 H 1 noname 0.0626 26 H4 37.1271 -10.5256 1.1472 H 1 noname 0.0626 27 H5 39.3120 -10.8305 1.8463 H 1 noname 0.0399 28 H6 39.7879 -13.4835 3.2644 H 1 noname 0.0658 29 H7 40.5460 -13.4215 0.8384 H 1 noname 0.0498 30 H8 41.3880 -11.9055 1.1744 H 1 noname 0.0498 31 H9 41.2780 -12.1344 4.5195 H 1 noname 0.2109 32 H10 39.0258 -9.8984 4.0485 H 1 noname 0.0626 33 H11 38.1168 -13.9284 4.8406 H 1 noname 0.0626 34 H12 40.0078 -13.6075 -1.6355 H 1 noname 0.0826 35 H13 37.4127 -9.2102 5.7146 H 1 noname 0.0622 36 H14 36.5077 -13.2354 6.5067 H 1 noname 0.0622 37 H15 39.5678 -11.9144 -3.5635 H 1 noname 0.0873 38 H16 36.1516 -10.8763 6.9468 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 2 9 5 25 1 10 6 7 1 11 6 26 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 27 1 16 9 11 1 17 9 12 1 18 9 28 1 19 10 13 1 20 10 29 1 21 10 30 1 22 11 31 1 23 12 14 2 24 12 15 1 25 13 16 1 26 13 17 1 27 14 18 1 28 14 32 1 29 15 19 2 30 15 33 1 31 16 20 2 32 17 21 2 33 17 34 1 34 18 22 2 35 18 35 1 36 19 22 1 37 19 36 1 38 20 21 1 39 21 37 1 40 22 38 1 @SUBSTRUCTURE 1 noname 1