@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446244 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 5.1730 -3.6805 5.9637 O.3 1 noname -0.3786 2 C1 6.2550 -4.2875 6.6668 C.3 1 noname 0.0599 3 C2 4.7609 -4.3555 4.7767 C.3 1 noname 0.0599 4 C3 5.8999 -5.7476 6.9879 C.3 1 noname 0.0282 5 C4 4.4169 -5.8165 5.1078 C.3 1 noname 0.0282 6 N1 5.5319 -6.4246 5.7759 N.3 1 noname -0.0760 7 C5 6.2209 -7.5346 5.3349 C.2 1 noname 0.0952 8 N2 7.2799 -7.9695 6.0740 N.2 1 noname -0.2136 9 C6 5.9408 -8.2805 4.1709 C.2 1 noname 0.0321 10 C7 8.0669 -9.0435 5.7800 C.2 1 noname 0.0836 11 O2 4.9847 -8.1465 3.2139 O.3 1 noname -0.3452 12 C8 6.7468 -9.3785 3.8739 C.2 1 noname 0.0991 13 N3 7.7818 -9.7515 4.6560 N.2 1 noname -0.2236 14 C9 9.1489 -9.4065 6.6200 C.2 1 noname -0.0011 15 C10 5.1797 -9.1455 2.3189 C.2 1 noname 0.1152 16 C11 6.2657 -9.9275 2.6999 C.2 1 noname 0.0961 17 C12 9.4578 -8.6494 7.7751 C.2 1 noname -0.0055 18 C13 9.9509 -10.5334 6.3261 C.2 1 noname -0.0055 19 N4 4.4846 -9.4345 1.1909 N.2 1 noname -0.1953 20 C14 6.6627 -11.0265 1.9249 C.2 1 noname 0.0040 21 C15 10.5328 -9.0053 8.6062 C.2 1 noname 0.0194 22 C16 11.0268 -10.8924 7.1571 C.2 1 noname 0.0194 23 C17 4.8336 -10.4925 0.4069 C.2 1 noname 0.0141 24 C18 5.9296 -11.3105 0.7569 C.2 1 noname -0.0165 25 O3 10.8078 -8.2633 9.7013 O.3 1 noname -0.2834 26 C19 11.3188 -10.1263 8.2962 C.2 1 noname 0.0113 27 O4 11.7828 -11.9724 6.8631 O.3 1 noname -0.2834 28 H1 6.4359 -3.7425 7.5939 H 1 noname 0.0580 29 H2 7.1560 -4.2585 6.0518 H 1 noname 0.0580 30 H3 3.8828 -3.8584 4.3648 H 1 noname 0.0580 31 H4 5.5659 -4.3285 4.0418 H 1 noname 0.0580 32 H5 5.0498 -5.7585 7.6709 H 1 noname 0.0459 33 H6 6.7489 -6.1995 7.5019 H 1 noname 0.0459 34 H7 4.1268 -6.3065 4.1858 H 1 noname 0.0459 35 H8 3.5558 -5.8295 5.7779 H 1 noname 0.0459 36 H9 8.9008 -7.8293 8.0192 H 1 noname 0.0657 37 H10 9.7558 -11.1034 5.5011 H 1 noname 0.0657 38 H11 7.4587 -11.6035 2.1990 H 1 noname 0.0631 39 H12 4.2985 -10.6944 -0.4369 H 1 noname 0.0840 40 H13 6.1876 -12.1025 0.1679 H 1 noname 0.0639 41 H14 11.5738 -8.5772 10.2264 H 1 noname 0.2181 42 H15 12.1008 -10.3863 8.8983 H 1 noname 0.0677 43 H16 11.5108 -12.4544 6.0551 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 28 1 5 2 29 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 9 11 1 20 9 12 2 21 10 13 2 22 10 14 1 23 11 15 1 24 12 16 1 25 12 13 1 26 14 17 2 27 14 18 1 28 15 19 1 29 15 16 2 30 16 20 1 31 17 21 1 32 17 36 1 33 18 22 2 34 18 37 1 35 19 23 2 36 20 24 2 37 20 38 1 38 21 25 1 39 21 26 2 40 22 27 1 41 22 26 1 42 23 24 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 47 27 43 1 @SUBSTRUCTURE 1 noname 1