@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4098 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 5.0616 -5.6737 0.3485 O.3 1 noname -0.2734 2 C1 6.3926 -5.9037 0.2675 C.2 1 noname 0.0408 3 C2 6.9016 -7.2067 0.0575 C.2 1 noname 0.0308 4 C3 7.2696 -4.8076 0.3966 C.2 1 noname -0.0135 5 O2 6.0775 -8.2727 -0.0663 O.3 1 noname -0.2755 6 C4 8.2916 -7.4226 -0.0244 C.2 1 noname -0.0021 7 C5 8.6576 -5.0266 0.3126 C.2 1 noname -0.0786 8 C6 9.1486 -6.3175 0.1076 C.2 1 noname -0.0294 9 N1 9.6906 -4.1555 0.4086 N.3 1 noname -0.0638 10 C7 10.5306 -6.2165 0.0736 C.2 1 noname -0.0294 11 C8 10.8346 -4.8655 0.2596 C.2 1 noname -0.0786 12 C9 9.5985 -2.7394 0.6117 C.3 1 noname -0.0134 13 C10 11.5345 -7.1825 -0.1062 C.2 1 noname -0.0021 14 C11 12.1746 -4.4374 0.2627 C.2 1 noname -0.0135 15 C12 10.0425 -2.3394 1.9628 C.2 1 noname -0.0144 16 C13 12.8776 -6.7574 -0.0982 C.2 1 noname 0.0308 17 C14 13.1955 -5.3934 0.0837 C.2 1 noname 0.0408 18 C15 11.1245 -1.4573 2.1478 C.2 1 noname -0.0025 19 C16 9.3834 -2.8274 3.1079 C.2 1 noname -0.0402 20 O3 13.8716 -7.6584 -0.2681 O.3 1 noname -0.2755 21 O4 14.4865 -4.9974 0.0848 O.3 1 noname -0.2734 22 N2 11.5104 -1.1063 3.4009 N.2 1 noname -0.2539 23 C17 9.8054 -2.4473 4.3919 C.2 1 noname -0.0263 24 C18 10.8924 -1.5702 4.5160 C.2 1 noname -0.0114 25 H1 4.4926 -6.4607 0.2435 H 1 noname 0.2183 26 H2 6.8985 -3.8705 0.5526 H 1 noname 0.0671 27 H3 5.1235 -8.0766 0.0087 H 1 noname 0.2183 28 H4 8.6646 -8.3606 -0.1753 H 1 noname 0.0658 29 H5 10.1965 -2.2384 -0.1532 H 1 noname 0.0524 30 H6 8.5694 -2.3984 0.4857 H 1 noname 0.0524 31 H7 11.2975 -8.1665 -0.2402 H 1 noname 0.0658 32 H8 12.4075 -3.4534 0.3907 H 1 noname 0.0671 33 H9 11.6244 -1.0792 1.3428 H 1 noname 0.0842 34 H10 8.5933 -3.4654 3.0069 H 1 noname 0.0627 35 H11 13.5685 -8.5834 -0.3851 H 1 noname 0.2183 36 H12 15.1235 -5.7323 -0.0451 H 1 noname 0.2183 37 H13 9.3293 -2.8043 5.2210 H 1 noname 0.0638 38 H14 11.2173 -1.2802 5.4381 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 25 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 2 8 4 26 1 9 5 27 1 10 6 8 2 11 6 28 1 12 7 9 1 13 7 8 1 14 8 10 1 15 9 11 1 16 9 12 1 17 10 13 1 18 10 11 2 19 11 14 1 20 12 15 1 21 12 29 1 22 12 30 1 23 13 16 2 24 13 31 1 25 14 17 2 26 14 32 1 27 15 18 2 28 15 19 1 29 16 20 1 30 16 17 1 31 17 21 1 32 18 22 1 33 18 33 1 34 19 23 2 35 19 34 1 36 20 35 1 37 21 36 1 38 22 24 2 39 23 24 1 40 23 37 1 41 24 38 1 @SUBSTRUCTURE 1 noname 1