@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4094 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 5.1634 -5.6018 0.2620 O.3 1 noname -0.2734 2 C1 6.4943 -5.8418 0.2141 C.2 1 noname 0.0408 3 C2 6.9993 -7.1557 0.0661 C.2 1 noname 0.0308 4 C3 7.3763 -4.7467 0.3181 C.2 1 noname -0.0135 5 O2 6.1703 -8.2197 -0.0347 O.3 1 noname -0.2755 6 C4 8.3892 -7.3827 0.0221 C.2 1 noname -0.0021 7 C5 8.7622 -4.9777 0.2692 C.2 1 noname -0.0786 8 C6 9.2501 -6.2776 0.1262 C.2 1 noname -0.0294 9 N1 9.7961 -4.1057 0.3462 N.3 1 noname -0.0638 10 C7 10.6331 -6.1826 0.1192 C.2 1 noname -0.0294 11 C8 10.9401 -4.8266 0.2623 C.2 1 noname -0.0786 12 C9 9.6901 -2.6847 0.5033 C.3 1 noname -0.0210 13 C10 11.6340 -7.1615 0.0013 C.2 1 noname -0.0021 14 C11 12.2840 -4.4086 0.2883 C.2 1 noname -0.0135 15 C12 9.2091 -2.0206 -0.7256 C.2 1 noname -0.0488 16 C13 12.9800 -6.7445 0.0263 C.2 1 noname 0.0308 17 C14 13.3019 -5.3765 0.1694 C.2 1 noname 0.0408 18 C15 8.0071 -1.2826 -0.7256 C.2 1 noname -0.0590 19 C16 9.9580 -2.1096 -1.9165 C.2 1 noname -0.0590 20 O3 13.9709 -7.6574 -0.0876 O.3 1 noname -0.2755 21 O4 14.5958 -4.9895 0.1904 O.3 1 noname -0.2734 22 C17 7.5570 -0.6526 -1.8985 C.2 1 noname -0.0608 23 C18 9.5100 -1.4796 -3.0904 C.2 1 noname -0.0608 24 C19 8.3089 -0.7515 -3.0814 C.2 1 noname -0.0681 25 H1 4.5924 -6.3908 0.1881 H 1 noname 0.2183 26 H2 7.0112 -3.8007 0.4282 H 1 noname 0.0671 27 H3 5.2153 -8.0116 -0.0027 H 1 noname 0.2183 28 H4 8.7592 -8.3286 -0.0817 H 1 noname 0.0658 29 H5 9.0200 -2.4776 1.3413 H 1 noname 0.0523 30 H6 10.6600 -2.2536 0.7573 H 1 noname 0.0523 31 H7 11.3940 -8.1474 -0.1026 H 1 noname 0.0658 32 H8 12.5229 -3.4226 0.3874 H 1 noname 0.0671 33 H9 7.4540 -1.2055 0.1294 H 1 noname 0.0626 34 H10 10.8330 -2.6365 -1.9315 H 1 noname 0.0626 35 H11 13.6639 -8.5824 -0.1845 H 1 noname 0.2183 36 H12 15.2297 -5.7324 0.0995 H 1 noname 0.2183 37 H13 6.6850 -0.1226 -1.8914 H 1 noname 0.0622 38 H14 10.0569 -1.5515 -3.9484 H 1 noname 0.0622 39 H15 7.9829 -0.2935 -3.9333 H 1 noname 0.0622 @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 22 37 1 40 23 24 1 41 23 38 1 42 24 39 1 @SUBSTRUCTURE 1 noname 1