@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445240 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 5.5193 -14.4122 -2.1876 O.3 1 noname -0.2771 2 C1 5.3792 -15.6391 -1.6046 C.2 1 noname 0.0025 3 C2 4.5512 -13.8751 -3.0936 C.3 1 noname 0.0423 4 C3 4.2842 -16.4960 -1.8295 C.2 1 noname -0.0259 5 C4 6.3971 -16.0550 -0.7315 C.2 1 noname -0.0259 6 C5 4.2131 -17.7450 -1.1905 C.2 1 noname -0.0358 7 C6 6.3251 -17.3040 -0.0905 C.2 1 noname -0.0358 8 C7 5.2311 -18.1759 -0.3064 C.2 1 noname -0.0511 9 C8 5.1570 -19.4449 0.3445 C.2 1 noname -0.0367 10 C9 4.5690 -20.5698 -0.2904 C.2 1 noname 0.0053 11 C10 5.6650 -19.6308 1.6555 C.2 1 noname -0.0179 12 N1 4.4879 -21.7747 0.3336 N.2 1 noname -0.2516 13 C11 5.5859 -20.8937 2.2705 C.2 1 noname -0.0020 14 C12 4.9779 -21.9387 1.5826 C.2 1 noname 0.0604 15 C13 5.9749 -21.3797 3.5236 C.2 1 noname -0.0151 16 N2 4.9748 -23.0256 2.3606 N.3 1 noname -0.0455 17 C14 6.6408 -20.7106 4.5866 C.2 1 noname -0.0503 18 C15 5.5578 -22.7166 3.5306 C.2 1 noname -0.1086 19 C16 6.3898 -21.0736 5.9296 C.2 1 noname -0.0326 20 C17 7.5837 -19.6866 4.3416 C.2 1 noname -0.0326 21 C18 7.0397 -20.4206 6.9906 C.2 1 noname -0.0253 22 C19 8.2337 -19.0336 5.4026 C.2 1 noname -0.0253 23 C20 7.9667 -19.3905 6.7346 C.2 1 noname 0.0052 24 O2 8.6346 -18.7075 7.7107 O.3 1 noname -0.2769 25 C21 8.4425 -18.9735 9.1027 C.3 1 noname 0.0423 26 H1 4.8832 -12.8891 -3.4185 H 1 noname 0.0535 27 H2 4.4542 -14.5201 -3.9685 H 1 noname 0.0535 28 H3 3.5832 -13.7771 -2.5995 H 1 noname 0.0535 29 H4 3.5311 -16.2140 -2.4574 H 1 noname 0.0650 30 H5 7.1971 -15.4460 -0.5605 H 1 noname 0.0650 31 H6 3.3981 -18.3339 -1.3674 H 1 noname 0.0630 32 H7 7.0890 -17.5739 0.5294 H 1 noname 0.0630 33 H8 4.1980 -20.4938 -1.2373 H 1 noname 0.0846 34 H9 6.0699 -18.8468 2.1665 H 1 noname 0.0637 35 H10 4.6068 -23.8905 2.1197 H 1 noname 0.1537 36 H11 5.6868 -23.3715 4.3016 H 1 noname 0.0796 37 H12 5.7187 -21.8106 6.1506 H 1 noname 0.0630 38 H13 7.8237 -19.4176 3.3877 H 1 noname 0.0630 39 H14 6.8327 -20.6996 7.9496 H 1 noname 0.0650 40 H15 8.9097 -18.2956 5.2017 H 1 noname 0.0650 41 H16 9.0765 -18.3004 9.6807 H 1 noname 0.0535 42 H17 7.4015 -18.8014 9.3807 H 1 noname 0.0535 43 H18 8.7195 -20.0034 9.3327 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 26 1 6 3 27 1 7 3 28 1 8 4 6 1 9 4 29 1 10 5 7 2 11 5 30 1 12 6 8 2 13 6 31 1 14 7 8 1 15 7 32 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 10 33 1 21 11 13 2 22 11 34 1 23 12 14 2 24 13 15 1 25 13 14 1 26 14 16 1 27 15 17 1 28 15 18 2 29 16 18 1 30 16 35 1 31 17 19 2 32 17 20 1 33 18 36 1 34 19 21 1 35 19 37 1 36 20 22 2 37 20 38 1 38 21 23 2 39 21 39 1 40 22 23 1 41 22 40 1 42 23 24 1 43 24 25 1 44 25 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1