@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3809 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.0889 5.6645 -0.0869 O.3 1 noname -0.2766 2 C1 2.1738 4.3645 -0.4969 C.2 1 noname -0.0011 3 C2 1.1008 6.1136 0.8441 C.3 1 noname 0.0423 4 C3 1.3187 3.3405 -0.0398 C.2 1 noname -0.0255 5 C4 3.1818 4.0485 -1.4249 C.2 1 noname -0.0547 6 C5 1.4477 2.0104 -0.5008 C.2 1 noname -0.0141 7 C6 3.3358 2.7325 -1.8869 C.2 1 noname -0.0523 8 N1 0.6156 1.0174 -0.0498 N.3 1 noname -0.0175 9 C7 2.4757 1.7225 -1.4258 C.2 1 noname -0.0655 10 C8 -0.7163 1.0605 0.1732 C.2 1 noname -0.0474 11 C9 0.9986 -0.2405 0.2712 C.2 1 noname -0.0321 12 C10 -1.1024 -0.1934 0.6432 C.2 1 noname 0.0113 13 C11 -1.6774 2.0746 -0.0087 C.2 1 noname -0.0304 14 N2 -0.0314 -0.9925 0.7002 N.2 1 noname -0.2288 15 C12 -2.4375 -0.4784 0.9693 C.2 1 noname -0.0105 16 C13 -3.0225 1.8046 0.3143 C.2 1 noname -0.0469 17 C14 -3.3996 0.5366 0.8033 C.2 1 noname -0.0439 18 H1 1.2317 7.1827 1.0091 H 1 noname 0.0535 19 H2 0.0987 5.9386 0.4471 H 1 noname 0.0535 20 H3 1.2147 5.5936 1.7971 H 1 noname 0.0535 21 H4 0.6016 3.5625 0.6501 H 1 noname 0.0670 22 H5 3.8078 4.7796 -1.7628 H 1 noname 0.0650 23 H6 4.0718 2.5095 -2.5578 H 1 noname 0.0624 24 H7 2.5967 0.7715 -1.7768 H 1 noname 0.0642 25 H8 1.9587 -0.5864 0.2122 H 1 noname 0.1019 26 H9 -1.4145 2.9896 -0.3747 H 1 noname 0.0643 27 H10 -2.7046 -1.4014 1.3144 H 1 noname 0.0645 28 H11 -3.7286 2.5307 0.1913 H 1 noname 0.0623 29 H12 -4.3767 0.3516 1.0334 H 1 noname 0.0623 @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 24 1 19 10 12 2 20 10 13 1 21 11 14 2 22 11 25 1 23 12 15 1 24 12 14 1 25 13 16 2 26 13 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