@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446433 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 15.9778 -9.4953 1.8244 O.3 1 noname -0.3604 2 N1 15.6268 -8.6452 2.7474 N.2 1 noname -0.1806 3 C1 14.9058 -9.7982 1.0614 C.2 1 noname 0.0839 4 C2 14.3217 -8.3632 2.6195 C.2 1 noname 0.0774 5 C3 13.8037 -9.0922 1.5475 C.2 1 noname 0.0626 6 C4 15.0037 -10.7061 -0.0874 C.3 1 noname 0.0615 7 C5 13.6157 -7.4471 3.5215 C.3 1 noname 0.0519 8 C6 12.4697 -9.1411 1.0815 C.2 1 noname -0.0888 9 N2 11.9577 -10.1130 0.2965 N.3 1 noname -0.0237 10 C7 11.4387 -8.2331 1.3475 C.2 1 noname -0.0188 11 C8 10.6636 -9.8700 0.0426 C.2 1 noname 0.0316 12 C9 10.3097 -8.6950 0.6896 C.2 1 noname -0.0582 13 C10 9.7336 -10.5940 -0.7153 C.2 1 noname -0.0208 14 C11 9.0016 -8.2040 0.5916 C.2 1 noname 0.0022 15 C12 8.4206 -10.0859 -0.7962 C.2 1 noname 0.0269 16 N3 8.1136 -8.9210 -0.1492 N.2 1 noname -0.2871 17 N4 7.5045 -10.7739 -1.5232 N.3 1 noname 0.0101 18 C13 6.2085 -10.4119 -1.6941 C.2 1 noname -0.0039 19 C14 5.3105 -10.2768 -0.6091 C.2 1 noname -0.0029 20 C15 5.7525 -10.2098 -3.0111 C.2 1 noname -0.0495 21 O2 5.7814 -10.5278 0.6509 O.3 1 noname -0.2742 22 C16 3.9704 -9.9128 -0.8650 C.2 1 noname -0.0331 23 C17 4.4174 -9.8508 -3.2540 C.2 1 noname -0.0737 24 C18 5.0054 -10.3038 1.8299 C.3 1 noname 0.0424 25 C19 3.5264 -9.6987 -2.1800 C.2 1 noname -0.0741 26 H1 14.1057 -10.6921 -0.6993 H 1 noname 0.0301 27 H2 15.8447 -10.3961 -0.7083 H 1 noname 0.0301 28 H3 15.1827 -11.7201 0.2705 H 1 noname 0.0301 29 H4 12.7717 -7.9591 3.9836 H 1 noname 0.0296 30 H5 14.2957 -7.1091 4.3036 H 1 noname 0.0296 31 H6 13.2647 -6.5791 2.9656 H 1 noname 0.0296 32 H7 12.4476 -10.8840 -0.0273 H 1 noname 0.1528 33 H8 11.4936 -7.3840 1.9086 H 1 noname 0.0650 34 H9 9.9986 -11.4589 -1.1882 H 1 noname 0.0676 35 H10 8.7206 -7.3410 1.0577 H 1 noname 0.0847 36 H11 7.8095 -11.5648 -1.9921 H 1 noname 0.1358 37 H12 6.3954 -10.3198 -3.7970 H 1 noname 0.0640 38 H13 3.3094 -9.8077 -0.0950 H 1 noname 0.0650 39 H14 4.0944 -9.7007 -4.2100 H 1 noname 0.0623 40 H15 5.6103 -10.5517 2.7009 H 1 noname 0.0535 41 H16 4.7093 -9.2557 1.8929 H 1 noname 0.0535 42 H17 4.1173 -10.9377 1.8259 H 1 noname 0.0535 43 H18 2.5554 -9.4367 -2.3550 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 5 1 8 5 8 1 9 6 26 1 10 6 27 1 11 6 28 1 12 7 29 1 13 7 30 1 14 7 31 1 15 8 9 1 16 8 10 2 17 9 11 1 18 9 32 1 19 10 12 1 20 10 33 1 21 11 13 1 22 11 12 2 23 12 14 1 24 13 15 2 25 13 34 1 26 14 16 2 27 14 35 1 28 15 17 1 29 15 16 1 30 17 18 1 31 17 36 1 32 18 19 2 33 18 20 1 34 19 21 1 35 19 22 1 36 20 23 2 37 20 37 1 38 21 24 1 39 22 25 2 40 22 38 1 41 23 25 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1