@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445238 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 25.7559 -16.3528 -0.7869 O.3 1 noname -0.2668 2 C1 24.7878 -17.2938 -0.9609 C.2 1 noname 0.0298 3 C2 25.4048 -15.0836 -0.2269 C.3 1 noname 0.0424 4 C3 23.6837 -17.0967 -1.8169 C.2 1 noname 0.0272 5 C4 24.9228 -18.5098 -0.2668 C.2 1 noname -0.0075 6 O2 23.5157 -15.9586 -2.5439 O.3 1 noname -0.2671 7 C5 22.7096 -18.1007 -1.9309 C.2 1 noname -0.0177 8 C6 23.9577 -19.5388 -0.3808 C.2 1 noname -0.0424 9 C7 24.4756 -15.6305 -3.5509 C.3 1 noname 0.0424 10 C8 22.8456 -19.3067 -1.2248 C.2 1 noname -0.0483 11 C9 24.0997 -20.7658 0.3342 C.2 1 noname -0.0365 12 C10 23.6606 -21.9988 -0.2167 C.2 1 noname 0.0061 13 C11 24.6816 -20.8037 1.6273 C.2 1 noname -0.0172 14 N1 23.7856 -23.1668 0.4683 N.2 1 noname -0.2514 15 C12 24.8136 -22.0277 2.3044 C.2 1 noname -0.0020 16 C13 24.3425 -23.1877 1.6994 C.2 1 noname 0.0613 17 C14 25.3186 -22.3797 3.5615 C.2 1 noname -0.0151 18 N2 24.5325 -24.2187 2.5284 N.3 1 noname -0.0455 19 C15 25.9176 -21.5626 4.5576 C.2 1 noname -0.0503 20 C16 25.1075 -23.7617 3.6535 C.2 1 noname -0.1087 21 C17 26.7016 -20.4375 4.2166 C.2 1 noname -0.0326 22 C18 25.7615 -21.8726 5.9276 C.2 1 noname -0.0326 23 C19 27.2956 -19.6404 5.2107 C.2 1 noname -0.0253 24 C20 26.3535 -21.0755 6.9218 C.2 1 noname -0.0253 25 C21 27.1235 -19.9534 6.5748 C.2 1 noname 0.0052 26 O3 27.6665 -19.2273 7.5969 O.3 1 noname -0.2769 27 C22 28.4785 -18.0712 7.3719 C.3 1 noname 0.0423 28 H1 26.3089 -14.4836 -0.1288 H 1 noname 0.0535 29 H2 24.7018 -14.5536 -0.8698 H 1 noname 0.0535 30 H3 24.9628 -15.2186 0.7611 H 1 noname 0.0535 31 H4 25.7438 -18.6367 0.3261 H 1 noname 0.0657 32 H5 21.9015 -17.9577 -2.5379 H 1 noname 0.0651 33 H6 24.1616 -14.7134 -4.0499 H 1 noname 0.0535 34 H7 25.4617 -15.4705 -3.1129 H 1 noname 0.0535 35 H8 24.5336 -16.4315 -4.2899 H 1 noname 0.0535 36 H9 22.1166 -20.0137 -1.3278 H 1 noname 0.0630 37 H10 23.2445 -22.0297 -1.1487 H 1 noname 0.0846 38 H11 24.9856 -19.9416 2.0794 H 1 noname 0.0637 39 H12 24.2895 -25.1398 2.3495 H 1 noname 0.1537 40 H13 25.3635 -24.3457 4.4506 H 1 noname 0.0796 41 H14 26.8686 -20.1965 3.2396 H 1 noname 0.0630 42 H15 25.2034 -22.6776 6.2167 H 1 noname 0.0630 43 H16 27.8565 -18.8354 4.9347 H 1 noname 0.0650 44 H17 26.2224 -21.3155 7.9048 H 1 noname 0.0650 45 H18 28.7895 -17.6672 8.3350 H 1 noname 0.0535 46 H19 29.3675 -18.3392 6.7979 H 1 noname 0.0535 47 H20 27.9104 -17.3092 6.8369 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 28 1 6 3 29 1 7 3 30 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 31 1 12 6 9 1 13 7 10 2 14 7 32 1 15 8 11 1 16 8 10 1 17 9 33 1 18 9 34 1 19 9 35 1 20 10 36 1 21 11 12 2 22 11 13 1 23 12 14 1 24 12 37 1 25 13 15 2 26 13 38 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 39 1 35 19 21 2 36 19 22 1 37 20 40 1 38 21 23 1 39 21 41 1 40 22 24 2 41 22 42 1 42 23 25 2 43 23 43 1 44 24 25 1 45 24 44 1 46 25 26 1 47 26 27 1 48 27 45 1 49 27 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1