@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447088 45 48 1 SMALL USER_CHARGES @ATOM 1 Br1 33.0041 -7.9356 2.6701 Br 1 noname -0.0504 2 C1 31.4551 -8.5986 1.8741 C.2 1 noname -0.0105 3 C2 30.1740 -8.2045 2.3082 C.2 1 noname -0.0017 4 C3 31.5511 -9.5175 0.8102 C.2 1 noname -0.0338 5 C4 29.0140 -8.6985 1.7092 C.2 1 noname -0.0074 6 C5 29.8440 -7.2785 3.3842 C.3 1 noname -0.0114 7 C6 30.3880 -10.0265 0.2023 C.2 1 noname -0.0452 8 N1 27.9140 -8.1634 2.3033 N.3 1 noname -0.1283 9 C7 29.1170 -9.6224 0.6483 C.2 1 noname -0.0308 10 C8 28.3050 -7.2964 3.3723 C.3 1 noname 0.0150 11 C9 26.6009 -8.3613 1.9583 C.2 1 noname 0.1367 12 O1 26.2758 -9.0873 0.9924 O.2 1 noname -0.2721 13 C10 25.4929 -7.7133 2.6794 C.3 1 noname 0.0751 14 C11 25.2768 -8.3322 3.9904 C.2 1 noname -0.0081 15 N2 25.4828 -7.6382 5.0905 N.2 1 noname -0.2268 16 N3 24.8698 -9.6252 4.0925 N.3 1 noname 0.0400 17 C12 25.3297 -8.1091 6.3325 C.2 1 noname -0.0239 18 C13 24.6757 -10.1931 5.3095 C.2 1 noname 0.0583 19 N4 25.6147 -7.2710 7.3876 N.3 1 noname -0.1067 20 C14 24.9037 -9.4421 6.4766 C.2 1 noname 0.0684 21 O2 24.3006 -11.3831 5.3846 O.2 1 noname -0.2904 22 C15 26.0836 -5.9300 7.1776 C.3 1 noname 0.0281 23 C16 25.5156 -7.6290 8.7736 C.3 1 noname 0.0281 24 C17 27.4696 -5.7759 7.8237 C.3 1 noname 0.0599 25 C18 26.8976 -7.4819 9.4307 C.3 1 noname 0.0599 26 O3 27.4005 -6.1679 9.1937 O.3 1 noname -0.3786 27 H1 32.4650 -9.8235 0.4722 H 1 noname 0.0634 28 H2 30.2229 -6.2784 3.1663 H 1 noname 0.0330 29 H3 30.2289 -7.6364 4.3403 H 1 noname 0.0330 30 H4 30.4679 -10.6934 -0.5656 H 1 noname 0.0623 31 H5 28.2859 -10.0023 0.1983 H 1 noname 0.0639 32 H6 27.9449 -7.6764 4.3293 H 1 noname 0.0443 33 H7 27.9289 -6.2854 3.2093 H 1 noname 0.0443 34 H8 24.5728 -7.8143 2.1014 H 1 noname 0.0438 35 H9 25.7088 -6.6502 2.7904 H 1 noname 0.0438 36 H10 24.7167 -10.1481 3.2905 H 1 noname 0.1386 37 H11 24.7626 -9.8750 7.3856 H 1 noname 0.0708 38 H12 25.3936 -5.2329 7.6556 H 1 noname 0.0459 39 H13 26.1656 -5.6550 6.1256 H 1 noname 0.0459 40 H14 24.8216 -6.9449 9.2646 H 1 noname 0.0459 41 H15 25.1636 -8.6420 8.9487 H 1 noname 0.0459 42 H16 28.1875 -6.4059 7.2967 H 1 noname 0.0580 43 H17 27.7895 -4.7369 7.7587 H 1 noname 0.0580 44 H18 27.5815 -8.2179 9.0077 H 1 noname 0.0580 45 H19 26.8115 -7.6479 10.5047 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 27 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 28 1 12 6 29 1 13 7 9 1 14 7 30 1 15 8 11 1 16 8 10 1 17 9 31 1 18 10 32 1 19 10 33 1 20 11 12 2 21 11 13 1 22 13 14 1 23 13 34 1 24 13 35 1 25 14 15 2 26 14 16 1 27 15 17 1 28 16 18 1 29 16 36 1 30 17 19 1 31 17 20 2 32 18 21 2 33 18 20 1 34 19 22 1 35 19 23 1 36 20 37 1 37 22 24 1 38 22 38 1 39 22 39 1 40 23 25 1 41 23 40 1 42 23 41 1 43 24 26 1 44 24 42 1 45 24 43 1 46 25 26 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1