@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445242 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 20.1669 -12.9130 -1.0497 O.3 1 noname -0.2668 2 C1 19.1728 -13.8519 -1.0377 C.2 1 noname 0.0298 3 C2 21.4258 -13.0839 -0.3927 C.3 1 noname 0.0424 4 C3 17.9718 -13.5899 -1.7386 C.2 1 noname 0.0272 5 C4 19.3148 -15.0778 -0.3497 C.2 1 noname -0.0075 6 O2 17.6888 -12.4549 -2.4505 O.3 1 noname -0.2671 7 C5 16.9488 -14.5528 -1.7336 C.2 1 noname -0.0177 8 C6 18.2918 -16.0557 -0.3376 C.2 1 noname -0.0424 9 C7 18.5717 -11.3389 -2.5745 C.3 1 noname 0.0424 10 C8 17.1038 -15.7647 -1.0456 C.2 1 noname -0.0483 11 C9 18.4548 -17.2896 0.3623 C.2 1 noname -0.0365 12 C10 17.8688 -18.4936 -0.1105 C.2 1 noname 0.0061 13 C11 19.2057 -17.3636 1.5633 C.2 1 noname -0.0172 14 N1 18.0137 -19.6655 0.5614 N.2 1 noname -0.2514 15 C12 19.3547 -18.5935 2.2273 C.2 1 noname -0.0020 16 C13 18.7326 -19.7204 1.7044 C.2 1 noname 0.0613 17 C14 20.0066 -18.9755 3.4053 C.2 1 noname -0.0150 18 N2 18.9696 -20.7613 2.5093 N.3 1 noname -0.0442 19 C15 20.7885 -18.1964 4.2993 C.2 1 noname -0.0389 20 C16 19.7226 -20.3404 3.5393 C.2 1 noname -0.1069 21 C17 20.8095 -18.4974 5.6813 C.2 1 noname -0.0433 22 C18 21.5825 -17.1195 3.8404 C.2 1 noname -0.0433 23 C19 21.5804 -17.7364 6.5763 C.2 1 noname -0.0563 24 C20 22.3544 -16.3574 4.7344 C.2 1 noname -0.0563 25 C21 22.3513 -16.6634 6.1034 C.2 1 noname -0.0567 26 H1 22.0337 -12.1949 -0.5607 H 1 noname 0.0535 27 H2 21.2778 -13.2099 0.6812 H 1 noname 0.0535 28 H3 21.9487 -13.9508 -0.7977 H 1 noname 0.0535 29 H4 20.1897 -15.2618 0.1413 H 1 noname 0.0657 30 H5 16.0788 -14.3688 -2.2345 H 1 noname 0.0651 31 H6 18.0877 -10.5759 -3.1844 H 1 noname 0.0535 32 H7 18.7877 -10.9168 -1.5915 H 1 noname 0.0535 33 H8 19.4997 -11.6408 -3.0614 H 1 noname 0.0535 34 H9 16.3298 -16.4316 -1.0575 H 1 noname 0.0630 35 H10 17.3277 -18.4995 -0.9765 H 1 noname 0.0846 36 H11 19.6216 -16.5216 1.9623 H 1 noname 0.0637 37 H12 18.6455 -21.6643 2.3744 H 1 noname 0.1537 38 H13 20.0485 -20.9403 4.2993 H 1 noname 0.0796 39 H14 20.2525 -19.2693 6.0514 H 1 noname 0.0629 40 H15 21.6244 -16.8894 2.8475 H 1 noname 0.0629 41 H16 21.5784 -17.9633 7.5713 H 1 noname 0.0622 42 H17 22.9213 -15.5835 4.3865 H 1 noname 0.0622 43 H18 22.9113 -16.1103 6.7524 H 1 noname 0.0622 @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 7 1 10 5 8 2 11 5 29 1 12 6 9 1 13 7 10 2 14 7 30 1 15 8 11 1 16 8 10 1 17 9 31 1 18 9 32 1 19 9 33 1 20 10 34 1 21 11 12 2 22 11 13 1 23 12 14 1 24 12 35 1 25 13 15 2 26 13 36 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 37 1 35 19 21 2 36 19 22 1 37 20 38 1 38 21 23 1 39 21 39 1 40 22 24 2 41 22 40 1 42 23 25 2 43 23 41 1 44 24 25 1 45 24 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1