@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3859 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8320 2.6116 1.3922 O.3 1 noname -0.2756 2 C1 -2.8940 1.6676 1.0823 C.2 1 noname 0.0155 3 C2 -3.5800 4.0147 1.2703 C.3 1 noname 0.0423 4 C3 -1.5890 1.9816 0.6343 C.2 1 noname 0.0022 5 C4 -3.2780 0.3166 1.2193 C.2 1 noname -0.0100 6 C5 -0.6910 0.9366 0.3433 C.2 1 noname -0.0395 7 C6 -2.3830 -0.7263 0.9123 C.2 1 noname -0.0002 8 N1 0.5849 0.9317 -0.0986 N.3 1 noname -0.0231 9 C7 -1.0950 -0.3903 0.4714 C.2 1 noname 0.0031 10 C8 1.4099 1.9957 -0.3595 C.2 1 noname -0.0236 11 C9 0.9179 -0.3723 -0.2405 C.2 1 noname -0.0333 12 N2 -0.0900 -1.1943 0.1074 N.2 1 noname -0.2314 13 C10 1.4619 3.1118 0.5064 C.2 1 noname -0.0550 14 C11 2.2519 1.9928 -1.4955 C.2 1 noname -0.0550 15 C12 2.3158 4.1959 0.2405 C.2 1 noname -0.0619 16 C13 3.1059 3.0749 -1.7655 C.2 1 noname -0.0619 17 C14 3.1378 4.1780 -0.8984 C.2 1 noname -0.0853 18 H1 -4.4741 4.5607 1.5683 H 1 noname 0.0535 19 H2 -2.7540 4.3087 1.9193 H 1 noname 0.0535 20 H3 -3.3421 4.2667 0.2353 H 1 noname 0.0535 21 H4 -1.3040 2.9517 0.5173 H 1 noname 0.0670 22 H5 -4.2201 0.0896 1.5404 H 1 noname 0.0650 23 H6 -2.6651 -1.7023 1.0034 H 1 noname 0.0646 24 H7 1.8289 -0.7062 -0.5595 H 1 noname 0.1019 25 H8 0.8868 3.1339 1.3495 H 1 noname 0.0642 26 H9 2.2369 1.2008 -2.1395 H 1 noname 0.0642 27 H10 2.3428 4.9930 0.8765 H 1 noname 0.0623 28 H11 3.7039 3.0589 -2.5935 H 1 noname 0.0623 29 H12 3.7588 4.9640 -1.0924 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 18 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 21 1 10 5 7 2 11 5 22 1 12 6 8 1 13 6 9 2 14 7 9 1 15 7 23 1 16 8 10 1 17 8 11 1 18 9 12 1 19 10 13 2 20 10 14 1 21 11 12 2 22 11 24 1 23 13 15 1 24 13 25 1 25 14 16 2 26 14 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1