@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3952 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9791 2.3342 -0.3455 O.2 1 noname -0.2567 2 C1 -2.9081 2.8712 0.0164 C.2 1 noname 0.0967 3 O2 -2.8921 4.2223 0.0265 O.3 1 noname -0.2171 4 C2 -1.7711 2.1182 0.3955 C.2 1 noname 0.0374 5 C3 -1.7642 0.6953 0.3885 C.2 1 noname 0.0595 6 C4 -0.5982 2.8053 0.7986 C.2 1 noname 0.0244 7 O3 -2.8382 -0.0406 0.0166 O.3 1 noname -0.2753 8 C5 -0.6182 -0.0226 0.7826 C.2 1 noname 0.0349 9 C6 0.5467 2.0783 1.1756 C.2 1 noname -0.0371 10 C7 0.5217 0.6884 1.1767 C.2 1 noname 0.0289 11 N1 1.7687 2.4634 1.6016 N.3 1 noname 0.0068 12 N2 1.7017 0.2254 1.6027 N.2 1 noname -0.2391 13 C8 2.2697 3.7314 1.7517 C.2 1 noname -0.0232 14 C9 2.4417 1.3184 1.8607 C.2 1 noname -0.0287 15 C10 2.0256 4.7345 0.7857 C.2 1 noname -0.0527 16 C11 3.0686 4.0625 2.8707 C.2 1 noname -0.0527 17 C12 2.5476 6.0306 0.9397 C.2 1 noname -0.0615 18 C13 3.5926 5.3576 3.0278 C.2 1 noname -0.0615 19 C14 3.3296 6.3426 2.0628 C.2 1 noname -0.0831 20 H1 -3.7382 4.6273 -0.2554 H 1 noname 0.2216 21 H2 -0.5792 3.8253 0.8256 H 1 noname 0.0652 22 H3 -3.6273 0.4723 -0.2573 H 1 noname 0.2182 23 H4 -0.6182 -1.0436 0.7857 H 1 noname 0.0673 24 H5 3.4057 1.2754 2.1987 H 1 noname 0.1019 25 H6 1.4756 4.5205 -0.0462 H 1 noname 0.0642 26 H7 3.2646 3.3605 3.5838 H 1 noname 0.0642 27 H8 2.3615 6.7426 0.2338 H 1 noname 0.0623 28 H9 4.1626 5.5816 3.8439 H 1 noname 0.0623 29 H10 3.7095 7.2827 2.1758 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 20 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 8 1 9 6 9 2 10 6 21 1 11 7 22 1 12 8 10 2 13 8 23 1 14 9 11 1 15 9 10 1 16 10 12 1 17 11 13 1 18 11 14 1 19 12 14 2 20 13 15 2 21 13 16 1 22 14 24 1 23 15 17 1 24 15 25 1 25 16 18 2 26 16 26 1 27 17 19 2 28 17 27 1 29 18 19 1 30 18 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1