@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4080 28 30 1 SMALL USER_CHARGES @ATOM 1 O1 9.4046 -3.3889 0.7813 O.2 1 noname -0.2736 2 C1 8.8935 -4.5299 0.7323 C.2 1 noname 0.1011 3 N1 7.5455 -4.5849 0.6054 N.3 1 noname -0.1346 4 C2 9.6585 -5.7259 0.8024 C.2 1 noname 0.0336 5 C3 6.8574 -5.7528 0.5394 C.2 1 noname -0.0109 6 C4 11.0685 -5.6978 0.9324 C.2 1 noname 0.0673 7 C5 8.9715 -6.9759 0.7384 C.2 1 noname 0.0004 8 C6 7.5394 -6.9958 0.6045 C.2 1 noname -0.0194 9 C7 5.4584 -5.6998 0.4064 C.2 1 noname 0.0047 10 O2 11.7605 -4.5358 0.9975 O.3 1 noname -0.2673 11 C8 11.8005 -6.8938 0.9985 C.2 1 noname 0.0356 12 C9 9.7395 -8.1639 0.8105 C.2 1 noname -0.0374 13 C10 6.7623 -8.1788 0.5305 C.2 1 noname -0.0014 14 C11 4.7093 -6.8838 0.3355 C.2 1 noname 0.0324 15 O3 13.1475 -6.8558 1.1215 O.3 1 noname -0.2750 16 C12 11.1354 -8.1248 0.9375 C.2 1 noname -0.0013 17 C13 5.3633 -8.1268 0.3975 C.2 1 noname 0.0260 18 O4 3.3642 -6.7957 0.2085 O.3 1 noname -0.2749 19 O5 4.6752 -9.2898 0.3316 O.3 1 noname -0.2763 20 H1 7.0554 -3.7488 0.5594 H 1 noname 0.1374 21 H2 4.9823 -4.7977 0.3605 H 1 noname 0.0668 22 H3 12.7295 -4.6567 1.0885 H 1 noname 0.2183 23 H4 9.2954 -9.0808 0.7695 H 1 noname 0.0630 24 H5 7.2013 -9.0968 0.5726 H 1 noname 0.0658 25 H6 13.5784 -7.7358 1.1586 H 1 noname 0.2183 26 H7 11.6654 -8.9958 0.9855 H 1 noname 0.0651 27 H8 2.8892 -7.6487 0.1726 H 1 noname 0.2183 28 H9 3.7072 -9.1997 0.2306 H 1 noname 0.2183 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 2 13 7 8 1 14 8 13 1 15 9 14 2 16 9 21 1 17 10 22 1 18 11 15 1 19 11 16 2 20 12 16 1 21 12 23 1 22 13 17 2 23 13 24 1 24 14 18 1 25 14 17 1 26 15 25 1 27 16 26 1 28 17 19 1 29 18 27 1 30 19 28 1 @SUBSTRUCTURE 1 noname 1