@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443294 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 24.8894 -3.9010 2.5128 Br 1 noname -0.0508 2 C1 26.2484 -5.1600 2.6998 C.2 1 noname -0.0127 3 C2 27.2003 -5.3290 1.6768 C.2 1 noname -0.0266 4 C3 26.3263 -5.9480 3.8639 C.2 1 noname -0.0266 5 C4 28.2253 -6.2810 1.8178 C.2 1 noname -0.0246 6 C5 27.3503 -6.9000 4.0049 C.2 1 noname -0.0246 7 C6 28.3043 -7.0699 2.9819 C.2 1 noname -0.0272 8 C7 29.3033 -8.0119 3.1129 C.2 1 noname 0.0262 9 N1 29.1252 -9.2419 2.7850 N.2 1 noname -0.2611 10 C8 30.5893 -7.5929 3.6340 C.3 1 noname 0.0637 11 N2 28.0652 -9.7519 2.3150 N.3 1 noname 0.0625 12 N3 31.5903 -8.6178 3.5980 N.3 1 noname 0.0413 13 C9 27.9921 -11.0539 1.9500 C.2 1 noname 0.0502 14 C10 32.1913 -9.1278 2.5020 C.2 1 noname 0.0179 15 C11 32.1033 -9.2558 4.6711 C.2 1 noname -0.0002 16 O1 29.0071 -11.7779 2.0851 O.2 1 noname -0.2847 17 C12 26.7930 -11.5999 1.4291 C.2 1 noname -0.0228 18 N4 31.9992 -8.7858 1.2030 N.2 1 noname -0.0046 19 C13 33.0753 -10.0998 2.9551 C.2 1 noname 0.0883 20 N5 33.0123 -10.1668 4.2901 N.2 1 noname -0.2253 21 C14 31.7302 -9.0208 6.0672 C.3 1 noname 0.0463 22 C15 26.6560 -12.9979 1.2581 C.2 1 noname -0.0039 23 C16 25.7049 -10.7718 1.0651 C.2 1 noname -0.0039 24 O2 32.6062 -9.3328 0.3210 O.2 1 noname -0.1363 25 O3 31.2352 -7.9137 0.8880 O.3 1 noname -0.1363 26 C17 25.4699 -13.5499 0.7451 C.2 1 noname -0.0165 27 C18 24.5189 -11.3238 0.5521 C.2 1 noname -0.0165 28 C19 24.3988 -12.7128 0.3922 C.2 1 noname 0.0173 29 O4 23.2547 -13.2368 -0.1007 O.3 1 noname -0.2835 30 H1 27.1543 -4.7649 0.8278 H 1 noname 0.0634 31 H2 25.6423 -5.8350 4.6139 H 1 noname 0.0634 32 H3 28.9103 -6.3989 1.0689 H 1 noname 0.0629 33 H4 27.3973 -7.4680 4.8520 H 1 noname 0.0629 34 H5 30.4352 -7.2548 4.6610 H 1 noname 0.0541 35 H6 30.9552 -6.7368 3.0620 H 1 noname 0.0541 36 H7 27.2821 -9.1909 2.2110 H 1 noname 0.1594 37 H8 33.6793 -10.6718 2.3641 H 1 noname 0.0879 38 H9 32.2892 -9.6928 6.7182 H 1 noname 0.0309 39 H10 31.9582 -7.9887 6.3363 H 1 noname 0.0309 40 H11 30.6631 -9.2028 6.1932 H 1 noname 0.0309 41 H12 27.4209 -13.6249 1.5101 H 1 noname 0.0631 42 H13 25.7659 -9.7577 1.1671 H 1 noname 0.0631 43 H14 25.3888 -14.5608 0.6302 H 1 noname 0.0650 44 H15 23.7428 -10.7127 0.2951 H 1 noname 0.0650 45 H16 23.2537 -14.2137 -0.1807 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 2 9 5 32 1 10 6 7 1 11 6 33 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 10 12 1 17 10 34 1 18 10 35 1 19 11 13 1 20 11 36 1 21 12 14 1 22 12 15 1 23 13 16 2 24 13 17 1 25 14 18 1 26 14 19 2 27 15 20 2 28 15 21 1 29 17 22 2 30 17 23 1 31 18 24 2 32 18 25 1 33 19 20 1 34 19 37 1 35 21 38 1 36 21 39 1 37 21 40 1 38 22 26 1 39 22 41 1 40 23 27 2 41 23 42 1 42 26 28 2 43 26 43 1 44 27 28 1 45 27 44 1 46 28 29 1 47 29 45 1 @SUBSTRUCTURE 1 noname 1