@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442815 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 16.9796 -8.9071 -5.8142 O.2 1 noname -0.2583 2 C1 15.7726 -8.8900 -6.0201 C.2 1 noname 0.0879 3 O2 15.3136 -9.2210 -7.2291 O.3 1 noname -0.2076 4 C2 14.8866 -8.5380 -5.0151 C.2 1 noname 0.0015 5 C3 16.2235 -9.4919 -8.2970 C.3 1 noname 0.0567 6 C4 15.3405 -8.2530 -3.7061 C.2 1 noname 0.0087 7 C5 13.5006 -8.4540 -5.2751 C.2 1 noname -0.0038 8 C6 15.4355 -9.8269 -9.5699 C.3 1 noname -0.0292 9 C7 14.4445 -7.9070 -2.6701 C.2 1 noname -0.0212 10 C8 12.5985 -8.0949 -4.2621 C.2 1 noname -0.0380 11 C9 14.5245 -8.6579 -9.9769 C.3 1 noname -0.0539 12 C10 14.9194 -7.6299 -1.3631 C.2 1 noname -0.0156 13 C11 13.0675 -7.8209 -2.9680 C.2 1 noname -0.0207 14 C12 13.7564 -8.9908 -11.2618 C.3 1 noname -0.0653 15 C13 15.6874 -8.5589 -0.6110 C.2 1 noname -0.0129 16 C14 14.6344 -6.3629 -0.8010 C.2 1 noname 0.0035 17 C15 16.1683 -8.1828 0.6579 C.2 1 noname -0.0322 18 C16 15.9923 -9.9358 -1.0590 C.3 1 noname 0.0185 19 C17 15.1043 -5.9859 0.4769 C.2 1 noname -0.0051 20 C18 15.8823 -6.9198 1.1939 C.2 1 noname -0.0090 21 N1 17.4153 -10.0577 -1.3859 N.3 1 noname -0.3264 22 C19 14.8173 -4.7089 1.0299 C.2 1 noname 0.0853 23 O3 15.3892 -4.3718 2.0919 O.2 1 noname -0.2775 24 N2 13.9353 -3.8709 0.4090 N.3 1 noname -0.1369 25 C20 13.5182 -2.6189 0.7630 C.2 1 noname -0.0021 26 C21 13.9272 -1.9019 1.9110 C.2 1 noname -0.0020 27 C22 12.5962 -2.0139 -0.1129 C.2 1 noname -0.0020 28 C23 13.4121 -0.6179 2.1470 C.2 1 noname 0.0044 29 C24 12.1072 -0.7279 0.1641 C.2 1 noname 0.0044 30 N3 12.5271 -0.0759 1.2751 N.2 1 noname -0.2556 31 H1 16.8514 -8.6179 -8.4790 H 1 noname 0.0573 32 H2 16.8564 -10.3409 -8.0360 H 1 noname 0.0573 33 H3 16.3414 -8.3019 -3.5061 H 1 noname 0.0637 34 H4 13.1395 -8.6539 -6.2090 H 1 noname 0.0631 35 H5 16.1404 -10.0359 -10.3759 H 1 noname 0.0290 36 H6 14.8285 -10.7138 -9.3889 H 1 noname 0.0290 37 H7 11.6005 -8.0349 -4.4650 H 1 noname 0.0623 38 H8 13.8094 -8.4589 -9.1779 H 1 noname 0.0264 39 H9 15.1304 -7.7659 -10.1438 H 1 noname 0.0264 40 H10 12.3954 -7.5669 -2.2410 H 1 noname 0.0629 41 H11 13.1124 -8.1518 -11.5257 H 1 noname 0.0230 42 H12 14.4594 -9.1758 -12.0747 H 1 noname 0.0230 43 H13 13.1424 -9.8788 -11.1038 H 1 noname 0.0230 44 H14 14.0843 -5.6969 -1.3470 H 1 noname 0.0637 45 H15 16.7253 -8.8408 1.2059 H 1 noname 0.0626 46 H16 15.7513 -10.6408 -0.2610 H 1 noname 0.0476 47 H17 15.4083 -10.2228 -1.9329 H 1 noname 0.0476 48 H18 16.2453 -6.6868 2.1199 H 1 noname 0.0630 49 H19 17.5592 -11.0077 -1.7329 H 1 noname 0.1187 50 H20 17.5952 -9.4267 -2.1699 H 1 noname 0.1187 51 H21 13.5432 -4.2138 -0.4079 H 1 noname 0.1374 52 H22 14.5891 -2.2918 2.5770 H 1 noname 0.0655 53 H23 12.2802 -2.5028 -0.9518 H 1 noname 0.0655 54 H24 13.7021 -0.0938 2.9730 H 1 noname 0.0839 55 H25 11.4391 -0.2838 -0.4668 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 31 1 9 5 32 1 10 6 9 1 11 6 33 1 12 7 10 2 13 7 34 1 14 8 11 1 15 8 35 1 16 8 36 1 17 9 12 1 18 9 13 2 19 10 13 1 20 10 37 1 21 11 14 1 22 11 38 1 23 11 39 1 24 12 15 2 25 12 16 1 26 13 40 1 27 14 41 1 28 14 42 1 29 14 43 1 30 15 17 1 31 15 18 1 32 16 19 2 33 16 44 1 34 17 20 2 35 17 45 1 36 18 21 1 37 18 46 1 38 18 47 1 39 19 22 1 40 19 20 1 41 20 48 1 42 21 49 1 43 21 50 1 44 22 23 2 45 22 24 1 46 24 25 1 47 24 51 1 48 25 26 2 49 25 27 1 50 26 28 1 51 26 52 1 52 27 29 2 53 27 53 1 54 28 30 2 55 28 54 1 56 29 30 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1