@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445245 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 41.6752 -8.2391 -2.4492 O.3 1 noname -0.2741 2 C1 41.3472 -7.1731 -1.6682 C.2 1 noname 0.0104 3 C2 43.0002 -8.7651 -2.3452 C.3 1 noname 0.0423 4 C3 40.9442 -7.3200 -0.3151 C.2 1 noname -0.0118 5 C4 41.4332 -5.8970 -2.2542 C.2 1 noname -0.0277 6 C5 40.8171 -8.5980 0.2998 C.2 1 noname -0.0345 7 C6 40.6591 -6.1479 0.4268 C.2 1 noname -0.0404 8 C7 41.1382 -4.7500 -1.5031 C.2 1 noname -0.0535 9 C8 40.2011 -9.6840 -0.3740 C.2 1 noname 0.0106 10 C9 41.2911 -8.8280 1.6159 C.2 1 noname -0.0127 11 C10 40.7551 -4.8759 -0.1600 C.2 1 noname -0.0694 12 N1 40.0660 -10.8990 0.2189 N.2 1 noname -0.2502 13 C11 41.1560 -10.1009 2.1969 C.2 1 noname -0.0015 14 C12 40.5260 -11.1089 1.4729 C.2 1 noname 0.0660 15 C13 41.5110 -10.6309 3.4430 C.2 1 noname -0.0149 16 N2 40.4729 -12.2129 2.2240 N.3 1 noname -0.0435 17 C14 42.1909 -10.0149 4.5270 C.2 1 noname -0.0389 18 C15 41.0459 -11.9519 3.4101 C.2 1 noname -0.1071 19 C16 43.1849 -9.0319 4.3141 C.2 1 noname -0.0433 20 C17 41.9079 -10.3959 5.8601 C.2 1 noname -0.0433 21 C18 43.8579 -8.4348 5.3931 C.2 1 noname -0.0563 22 C19 42.5798 -9.8008 6.9422 C.2 1 noname -0.0563 23 C20 43.5539 -8.8188 6.7092 C.2 1 noname -0.0567 24 H1 43.1042 -9.5960 -3.0421 H 1 noname 0.0535 25 H2 43.7332 -7.9970 -2.6001 H 1 noname 0.0535 26 H3 43.1912 -9.1270 -1.3341 H 1 noname 0.0535 27 H4 41.7191 -5.8040 -3.2291 H 1 noname 0.0650 28 H5 40.3641 -6.2129 1.4029 H 1 noname 0.0630 29 H6 41.2051 -3.8259 -1.9321 H 1 noname 0.0623 30 H7 39.8340 -9.5609 -1.3190 H 1 noname 0.0846 31 H8 41.7300 -8.0719 2.1429 H 1 noname 0.0637 32 H9 40.5410 -4.0428 0.3899 H 1 noname 0.0622 33 H10 40.0809 -13.0589 1.9570 H 1 noname 0.1537 34 H11 41.1419 -12.6309 4.1671 H 1 noname 0.0796 35 H12 43.4459 -8.7538 3.3681 H 1 noname 0.0629 36 H13 41.1988 -11.1048 6.0572 H 1 noname 0.0629 37 H14 44.5729 -7.7278 5.2212 H 1 noname 0.0622 38 H15 42.3598 -10.0848 7.8972 H 1 noname 0.0622 39 H16 44.0438 -8.3868 7.4933 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 24 1 6 3 25 1 7 3 26 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 27 1 12 6 9 2 13 6 10 1 14 7 11 2 15 7 28 1 16 8 11 1 17 8 29 1 18 9 12 1 19 9 30 1 20 10 13 2 21 10 31 1 22 11 32 1 23 12 14 2 24 13 15 1 25 13 14 1 26 14 16 1 27 15 17 1 28 15 18 2 29 16 18 1 30 16 33 1 31 17 19 2 32 17 20 1 33 18 34 1 34 19 21 1 35 19 35 1 36 20 22 2 37 20 36 1 38 21 23 2 39 21 37 1 40 22 23 1 41 22 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1