@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3930 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -7.3830 -3.7313 0.9763 O.3 1 noname -0.3786 2 C1 -7.3520 -3.2452 2.3153 C.3 1 noname 0.0595 3 C2 -6.3390 -3.2532 0.1323 C.3 1 noname 0.0595 4 C3 -7.3801 -1.7101 2.2994 C.3 1 noname 0.0220 5 C4 -6.3550 -1.7171 0.1113 C.3 1 noname 0.0220 6 N1 -6.2611 -1.1870 1.4894 N.3 1 noname -0.2964 7 C5 -6.2981 0.2910 1.5015 C.3 1 noname 0.0225 8 C6 -5.0361 0.9130 0.8865 C.3 1 noname 0.0661 9 O2 -3.8791 0.3531 1.5146 O.3 1 noname -0.2720 10 C7 -2.6082 0.7151 1.1746 C.2 1 noname 0.0196 11 C8 -1.5612 0.0941 1.8857 C.2 1 noname 0.0239 12 C9 -2.3022 1.6662 0.1716 C.2 1 noname -0.0109 13 C10 -0.2362 0.4362 1.5787 C.2 1 noname 0.0184 14 C11 -0.9662 1.9982 -0.1283 C.2 1 noname -0.0190 15 N2 0.8977 -0.0057 2.1328 N.2 1 noname -0.2396 16 C12 0.0686 1.3613 0.5828 C.2 1 noname -0.0539 17 C13 1.8857 0.6403 1.4878 C.2 1 noname -0.0346 18 N3 1.4136 1.4744 0.5318 N.3 1 noname -0.0190 19 C14 2.1846 2.2504 -0.2960 C.2 1 noname -0.0236 20 C15 3.3305 2.9135 0.2019 C.2 1 noname -0.0547 21 C16 1.8765 2.3905 -1.6680 C.2 1 noname -0.0547 22 C17 4.1325 3.7025 -0.6399 C.2 1 noname -0.0619 23 C18 2.6775 3.1786 -2.5130 C.2 1 noname -0.0619 24 C19 3.8055 3.8366 -1.9979 C.2 1 noname -0.0850 25 H1 -6.4420 -3.5881 2.8104 H 1 noname 0.0579 26 H2 -8.2191 -3.6211 2.8574 H 1 noname 0.0579 27 H3 -6.4881 -3.6331 -0.8786 H 1 noname 0.0579 28 H4 -5.3760 -3.6012 0.5074 H 1 noname 0.0579 29 H5 -7.2921 -1.3500 3.3255 H 1 noname 0.0454 30 H6 -8.3331 -1.3750 1.8854 H 1 noname 0.0454 31 H7 -5.5051 -1.3791 -0.4805 H 1 noname 0.0454 32 H8 -7.2781 -1.3761 -0.3605 H 1 noname 0.0454 33 H9 -6.3622 0.6360 2.5356 H 1 noname 0.0454 34 H10 -7.1762 0.6510 0.9615 H 1 noname 0.0454 35 H11 -5.0642 1.9911 1.0525 H 1 noname 0.0585 36 H12 -5.0182 0.7191 -0.1864 H 1 noname 0.0585 37 H13 -1.7632 -0.5877 2.6168 H 1 noname 0.0673 38 H14 -3.0533 2.1253 -0.3443 H 1 noname 0.0650 39 H15 -0.7613 2.6953 -0.8432 H 1 noname 0.0644 40 H16 2.8756 0.4984 1.6949 H 1 noname 0.1019 41 H17 3.5805 2.8316 1.1880 H 1 noname 0.0642 42 H18 1.0735 1.9035 -2.0650 H 1 noname 0.0642 43 H19 4.9535 4.1786 -0.2629 H 1 noname 0.0623 44 H20 2.4424 3.2676 -3.5019 H 1 noname 0.0623 45 H21 4.3874 4.4087 -2.6099 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 25 1 5 2 26 1 6 3 5 1 7 3 27 1 8 3 28 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 1 16 7 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 8 35 1 21 8 36 1 22 9 10 1 23 10 11 2 24 10 12 1 25 11 13 1 26 11 37 1 27 12 14 2 28 12 38 1 29 13 15 1 30 13 16 2 31 14 16 1 32 14 39 1 33 15 17 2 34 16 18 1 35 17 18 1 36 17 40 1 37 18 19 1 38 19 20 2 39 19 21 1 40 20 22 1 41 20 41 1 42 21 23 2 43 21 42 1 44 22 24 2 45 22 43 1 46 23 24 1 47 23 44 1 48 24 45 1 @SUBSTRUCTURE 1 noname 1