@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441570 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 7.2271 -15.0175 -3.1301 O.3 1 noname -0.2572 2 C1 8.3390 -14.2815 -2.8581 C.2 1 noname 0.0502 3 C2 6.7970 -15.1485 -4.4880 C.3 1 noname 0.0425 4 C3 9.5069 -14.9095 -2.3681 C.2 1 noname 0.0376 5 C4 8.3289 -12.8846 -3.0560 C.2 1 noname 0.0376 6 O2 9.6449 -16.2464 -2.1080 O.3 1 noname -0.2650 7 C5 10.6528 -14.1335 -2.1200 C.2 1 noname -0.0203 8 O3 7.2309 -12.2195 -3.5080 O.3 1 noname -0.2650 9 C6 9.4868 -12.1306 -2.8080 C.2 1 noname -0.0203 10 C7 8.5919 -17.2043 -2.2330 C.3 1 noname 0.0424 11 C8 10.6728 -12.7365 -2.3360 C.2 1 noname -0.0338 12 C9 6.0409 -12.2085 -2.7159 C.3 1 noname 0.0424 13 C10 11.8486 -11.9645 -2.0899 C.2 1 noname -0.0360 14 C11 13.1416 -12.4924 -2.3439 C.2 1 noname 0.0071 15 C12 11.7736 -10.6415 -1.5859 C.2 1 noname -0.0161 16 N1 14.2635 -11.7614 -2.1129 N.2 1 noname -0.2508 17 C13 12.9505 -9.9005 -1.3739 C.2 1 noname -0.0015 18 C14 14.1774 -10.4994 -1.6378 C.2 1 noname 0.0626 19 C15 13.2045 -8.6116 -0.8908 C.2 1 noname -0.0127 20 N2 15.1553 -9.6404 -1.3338 N.3 1 noname -0.0385 21 C16 12.2955 -7.5986 -0.4848 C.2 1 noname -0.0114 22 C17 14.6004 -8.5065 -0.8768 C.2 1 noname -0.0988 23 C18 12.6464 -6.6446 0.4931 C.2 1 noname 0.0236 24 C19 11.0055 -7.4605 -1.0367 C.2 1 noname 0.0236 25 N3 11.7734 -5.6826 0.8761 N.2 1 noname -0.2324 26 N4 10.1705 -6.4785 -0.6207 N.2 1 noname -0.2324 27 C20 10.5415 -5.5935 0.3301 C.2 1 noname 0.0845 28 N5 9.6984 -4.6365 0.7282 N.3 1 noname -0.0803 29 H1 5.9230 -15.7994 -4.5169 H 1 noname 0.0535 30 H2 6.5240 -14.1785 -4.9049 H 1 noname 0.0535 31 H3 7.5890 -15.5935 -5.0919 H 1 noname 0.0535 32 H4 11.4857 -14.6064 -1.7650 H 1 noname 0.0657 33 H5 9.4568 -11.1255 -2.9849 H 1 noname 0.0657 34 H6 8.9668 -18.1782 -1.9190 H 1 noname 0.0535 35 H7 7.7499 -16.9293 -1.5960 H 1 noname 0.0535 36 H8 8.2648 -17.2743 -3.2709 H 1 noname 0.0535 37 H9 5.2929 -11.5945 -3.2169 H 1 noname 0.0535 38 H10 5.6419 -13.2164 -2.5959 H 1 noname 0.0535 39 H11 6.2479 -11.7815 -1.7339 H 1 noname 0.0535 40 H12 13.2505 -13.4373 -2.7148 H 1 noname 0.0846 41 H13 10.8686 -10.2315 -1.3549 H 1 noname 0.0637 42 H14 16.1052 -9.8134 -1.4218 H 1 noname 0.1537 43 H15 15.1293 -7.6855 -0.5788 H 1 noname 0.0796 44 H16 13.5643 -6.6726 0.9391 H 1 noname 0.0847 45 H17 10.6865 -8.0855 -1.7756 H 1 noname 0.0847 46 H18 9.9724 -4.0055 1.4101 H 1 noname 0.1273 47 H19 8.8154 -4.5765 0.3342 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 29 1 6 3 30 1 7 3 31 1 8 4 6 1 9 4 7 1 10 5 8 1 11 5 9 2 12 6 10 1 13 7 11 2 14 7 32 1 15 8 12 1 16 9 11 1 17 9 33 1 18 10 34 1 19 10 35 1 20 10 36 1 21 11 13 1 22 12 37 1 23 12 38 1 24 12 39 1 25 13 14 2 26 13 15 1 27 14 16 1 28 14 40 1 29 15 17 2 30 15 41 1 31 16 18 2 32 17 19 1 33 17 18 1 34 18 20 1 35 19 21 1 36 19 22 2 37 20 22 1 38 20 42 1 39 21 23 2 40 21 24 1 41 22 43 1 42 23 25 1 43 23 44 1 44 24 26 2 45 24 45 1 46 25 27 2 47 26 27 1 48 27 28 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1