@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445241 37 40 1 SMALL USER_CHARGES @ATOM 1 O1 25.8708 -11.2062 -2.5312 O.3 1 noname -0.2757 2 C1 26.9848 -11.4771 -1.8141 C.2 1 noname 0.0266 3 C2 28.0318 -10.5420 -1.7691 C.2 1 noname 0.0240 4 C3 27.0967 -12.6911 -1.1130 C.2 1 noname -0.0095 5 O2 27.9297 -9.3760 -2.4441 O.3 1 noname -0.2761 6 C4 29.1848 -10.8210 -1.0210 C.2 1 noname -0.0198 7 C5 28.2527 -12.9961 -0.3530 C.2 1 noname -0.0436 8 C6 29.2927 -12.0350 -0.3209 C.2 1 noname -0.0495 9 C7 28.3667 -14.2301 0.3560 C.2 1 noname -0.0365 10 C8 27.7977 -15.4291 -0.1479 C.2 1 noname 0.0060 11 C9 29.0547 -14.3100 1.5941 C.2 1 noname -0.0172 12 N1 27.9006 -16.6031 0.5281 N.2 1 noname -0.2514 13 C10 29.1637 -15.5420 2.2622 C.2 1 noname -0.0020 14 C11 28.5616 -16.6650 1.7052 C.2 1 noname 0.0613 15 C12 29.7556 -15.9320 3.4703 C.2 1 noname -0.0150 16 N2 28.7535 -17.7090 2.5182 N.3 1 noname -0.0442 17 C13 30.4996 -15.1620 4.4043 C.2 1 noname -0.0389 18 C14 29.4586 -17.2960 3.5843 C.2 1 noname -0.1069 19 C15 30.4626 -15.4789 5.7834 C.2 1 noname -0.0433 20 C16 31.3126 -14.0809 3.9924 C.2 1 noname -0.0433 21 C17 31.1946 -14.7278 6.7195 C.2 1 noname -0.0563 22 C18 32.0446 -13.3278 4.9264 C.2 1 noname -0.0563 23 C19 31.9836 -13.6497 6.2915 C.2 1 noname -0.0567 24 H1 25.1867 -11.9082 -2.5041 H 1 noname 0.2183 25 H2 26.3177 -13.3491 -1.1550 H 1 noname 0.0657 26 H3 27.0856 -9.2799 -2.9350 H 1 noname 0.2183 27 H4 29.9478 -10.1440 -0.9880 H 1 noname 0.0651 28 H5 30.1487 -12.2149 0.2051 H 1 noname 0.0630 29 H6 27.3016 -15.4300 -1.0398 H 1 noname 0.0846 30 H7 29.4547 -13.4710 2.0142 H 1 noname 0.0637 31 H8 28.4335 -18.6110 2.3633 H 1 noname 0.1537 32 H9 29.7446 -17.9000 4.3554 H 1 noname 0.0796 33 H10 29.8905 -16.2539 6.1215 H 1 noname 0.0629 34 H11 31.3976 -13.8408 3.0054 H 1 noname 0.0629 35 H12 31.1505 -14.9658 7.7106 H 1 noname 0.0622 36 H13 32.6256 -12.5498 4.6125 H 1 noname 0.0622 37 H14 32.5155 -13.1037 6.9706 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 24 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 2 8 4 25 1 9 5 26 1 10 6 8 2 11 6 27 1 12 7 9 1 13 7 8 1 14 8 28 1 15 9 10 2 16 9 11 1 17 10 12 1 18 10 29 1 19 11 13 2 20 11 30 1 21 12 14 2 22 13 15 1 23 13 14 1 24 14 16 1 25 15 17 1 26 15 18 2 27 16 18 1 28 16 31 1 29 17 19 2 30 17 20 1 31 18 32 1 32 19 21 1 33 19 33 1 34 20 22 2 35 20 34 1 36 21 23 2 37 21 35 1 38 22 23 1 39 22 36 1 40 23 37 1 @SUBSTRUCTURE 1 noname 1