@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3826 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 5.4746 5.0394 -1.3015 O.2 1 noname -0.2592 2 C1 4.2476 5.1394 -1.5395 C.2 1 noname 0.0808 3 O2 3.7816 6.2464 -2.1884 O.3 1 noname -0.2104 4 C2 3.3527 4.1215 -1.1385 C.2 1 noname -0.0286 5 C3 4.6895 7.2784 -2.5783 C.3 1 noname 0.0457 6 C4 1.9737 4.2285 -1.4064 C.2 1 noname -0.0037 7 C5 3.8076 2.9686 -0.4664 C.2 1 noname -0.0037 8 C6 1.0807 3.2216 -1.0034 C.2 1 noname -0.0351 9 C7 2.9086 1.9666 -0.0674 C.2 1 noname -0.0351 10 C8 1.5146 2.0697 -0.3054 C.2 1 noname 0.0031 11 N1 0.6426 1.0688 0.1066 N.3 1 noname -0.0175 12 C9 -0.7043 1.0818 0.2836 C.2 1 noname -0.0474 13 C10 1.0135 -0.2010 0.4176 C.2 1 noname -0.0322 14 C11 -1.0963 -0.2050 0.6606 C.2 1 noname 0.0113 15 C12 -1.6833 2.0988 0.2217 C.2 1 noname -0.0304 16 N2 -0.0224 -0.9910 0.7406 N.2 1 noname -0.2288 17 C13 -2.4323 -0.5399 0.9226 C.2 1 noname -0.0105 18 C14 -3.0323 1.7838 0.4807 C.2 1 noname -0.0469 19 C15 -3.4073 0.4700 0.8217 C.2 1 noname -0.0439 20 H1 4.1325 8.0714 -3.0773 H 1 noname 0.0536 21 H2 5.1874 7.6934 -1.7003 H 1 noname 0.0536 22 H3 5.4375 6.8824 -3.2663 H 1 noname 0.0536 23 H4 1.6067 5.0375 -1.9093 H 1 noname 0.0631 24 H5 4.8015 2.8516 -0.2584 H 1 noname 0.0631 25 H6 0.1087 3.3256 -1.2773 H 1 noname 0.0642 26 H7 3.2885 1.1617 0.4295 H 1 noname 0.0642 27 H8 1.9694 -0.5540 0.3806 H 1 noname 0.1019 28 H9 -1.4383 3.0648 0.0217 H 1 noname 0.0643 29 H10 -2.6903 -1.4898 1.1897 H 1 noname 0.0645 30 H11 -3.7413 2.5158 0.4317 H 1 noname 0.0623 31 H12 -4.3863 0.2520 1.0097 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 20 1 8 5 21 1 9 5 22 1 10 6 8 1 11 6 23 1 12 7 9 2 13 7 24 1 14 8 10 2 15 8 25 1 16 9 10 1 17 9 26 1 18 10 11 1 19 11 12 1 20 11 13 1 21 12 14 2 22 12 15 1 23 13 16 2 24 13 27 1 25 14 17 1 26 14 16 1 27 15 18 2 28 15 28 1 29 17 19 2 30 17 29 1 31 18 19 1 32 18 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1