@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445235 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 26.3729 -23.1719 0.4370 O.3 1 noname -0.2668 2 C1 26.5089 -24.3009 -0.3109 C.2 1 noname 0.0298 3 C2 25.1898 -22.3808 0.2990 C.3 1 noname 0.0424 4 C3 26.5598 -24.2748 -1.7209 C.2 1 noname 0.0272 5 C4 26.6088 -25.5279 0.3681 C.2 1 noname -0.0074 6 O2 26.5058 -23.1187 -2.4369 O.3 1 noname -0.2671 7 C5 26.6628 -25.4819 -2.4289 C.2 1 noname -0.0177 8 C6 26.7308 -26.7539 -0.3288 C.2 1 noname -0.0424 9 C7 27.5368 -22.1426 -2.2628 C.3 1 noname 0.0424 10 C8 26.7487 -26.7039 -1.7428 C.2 1 noname -0.0483 11 C9 26.8327 -27.9959 0.3702 C.2 1 noname -0.0365 12 C10 26.2857 -29.1939 -0.1607 C.2 1 noname 0.0061 13 C11 27.4857 -28.0828 1.6263 C.2 1 noname -0.0172 14 N1 26.3786 -30.3739 0.5073 N.2 1 noname -0.2514 15 C12 27.5877 -29.3218 2.2844 C.2 1 noname -0.0020 16 C13 27.0096 -30.4429 1.7004 C.2 1 noname 0.0613 17 C14 28.1547 -29.7188 3.5015 C.2 1 noname -0.0149 18 N2 27.1906 -31.4939 2.5084 N.3 1 noname -0.0444 19 C15 28.8687 -28.9497 4.4586 C.2 1 noname -0.0416 20 C16 27.8666 -31.0858 3.5955 C.2 1 noname -0.1071 21 C17 29.6837 -27.8617 4.0736 C.2 1 noname -0.0044 22 C18 28.7916 -29.2667 5.8347 C.2 1 noname -0.0451 23 C19 30.3767 -27.0936 5.0247 C.2 1 noname 0.0304 24 C20 29.4936 -28.5126 6.7898 C.2 1 noname -0.0170 25 O3 31.1127 -26.0395 4.5787 O.3 1 noname -0.2667 26 C21 30.2976 -27.4316 6.3928 C.2 1 noname 0.0298 27 C22 30.7056 -24.7174 4.9387 C.3 1 noname 0.0424 28 O4 30.9616 -26.7435 7.3619 O.3 1 noname -0.2669 29 C23 32.3877 -26.6565 7.3149 C.3 1 noname 0.0424 30 H1 25.2438 -21.5447 0.9971 H 1 noname 0.0535 31 H2 25.1008 -21.9847 -0.7139 H 1 noname 0.0535 32 H3 24.3077 -22.9788 0.5321 H 1 noname 0.0535 33 H4 26.5718 -25.5168 1.3882 H 1 noname 0.0657 34 H5 26.6897 -25.4708 -3.4499 H 1 noname 0.0651 35 H6 27.3517 -21.3115 -2.9428 H 1 noname 0.0535 36 H7 27.5468 -21.7626 -1.2407 H 1 noname 0.0535 37 H8 28.5098 -22.5786 -2.4968 H 1 noname 0.0535 38 H9 26.8437 -27.5598 -2.2918 H 1 noname 0.0630 39 H10 25.7936 -29.1848 -1.0547 H 1 noname 0.0846 40 H11 27.8877 -27.2507 2.0554 H 1 noname 0.0637 41 H12 26.8825 -32.3969 2.3365 H 1 noname 0.1537 42 H13 28.1396 -31.6958 4.3676 H 1 noname 0.0796 43 H14 29.7906 -27.6186 3.0886 H 1 noname 0.0657 44 H15 28.2136 -30.0447 6.1557 H 1 noname 0.0630 45 H16 29.4246 -28.7576 7.7779 H 1 noname 0.0651 46 H17 31.3886 -24.0023 4.4808 H 1 noname 0.0535 47 H18 29.6945 -24.5233 4.5748 H 1 noname 0.0535 48 H19 30.7315 -24.5844 6.0218 H 1 noname 0.0535 49 H20 32.7346 -26.1244 8.2010 H 1 noname 0.0535 50 H21 32.8256 -27.6565 7.3109 H 1 noname 0.0535 51 H22 32.7186 -26.1134 6.4299 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 30 1 6 3 31 1 7 3 32 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 33 1 12 6 9 1 13 7 10 2 14 7 34 1 15 8 11 1 16 8 10 1 17 9 35 1 18 9 36 1 19 9 37 1 20 10 38 1 21 11 12 2 22 11 13 1 23 12 14 1 24 12 39 1 25 13 15 2 26 13 40 1 27 14 16 2 28 15 17 1 29 15 16 1 30 16 18 1 31 17 19 1 32 17 20 2 33 18 20 1 34 18 41 1 35 19 21 2 36 19 22 1 37 20 42 1 38 21 23 1 39 21 43 1 40 22 24 2 41 22 44 1 42 23 25 1 43 23 26 2 44 24 26 1 45 24 45 1 46 25 27 1 47 26 28 1 48 27 46 1 49 27 47 1 50 27 48 1 51 28 29 1 52 29 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1