@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445247 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 26.2961 -2.8884 -0.0874 O.3 1 noname -0.2769 2 C1 26.5541 -4.0964 -0.6704 C.2 1 noname 0.0040 3 C2 26.0780 -2.7413 1.3186 C.3 1 noname 0.0423 4 C3 26.6500 -5.3094 0.0436 C.2 1 noname -0.0167 5 C4 26.7290 -4.1073 -2.0634 C.2 1 noname -0.0296 6 C5 26.9170 -6.5374 -0.6103 C.2 1 noname -0.0303 7 C6 26.9930 -5.3093 -2.7364 C.2 1 noname -0.0475 8 C7 27.0179 -7.7594 0.1217 C.2 1 noname -0.0364 9 C8 27.0849 -6.5114 -2.0153 C.2 1 noname -0.0581 10 C9 26.5919 -8.9944 -0.4352 C.2 1 noname 0.0070 11 C10 27.5469 -7.7904 1.4378 C.2 1 noname -0.0162 12 N1 26.6788 -10.1574 0.2648 N.2 1 noname -0.2512 13 C11 27.6448 -9.0104 2.1308 C.2 1 noname -0.0019 14 C12 27.1878 -10.1714 1.5159 C.2 1 noname 0.0624 15 C13 28.1048 -9.3573 3.4059 C.2 1 noname -0.0150 16 N2 27.3388 -11.1974 2.3600 N.3 1 noname -0.0441 17 C14 28.6808 -8.5392 4.4140 C.2 1 noname -0.0389 18 C15 27.8767 -10.7353 3.5010 C.2 1 noname -0.1070 19 C16 28.4847 -8.8432 5.7821 C.2 1 noname -0.0433 20 C17 29.4838 -7.4202 4.0900 C.2 1 noname -0.0433 21 C18 29.0547 -8.0471 6.7912 C.2 1 noname -0.0563 22 C19 30.0538 -6.6221 5.0971 C.2 1 noname -0.0563 23 C20 29.8377 -6.9340 6.4482 C.2 1 noname -0.0567 24 H1 25.8919 -1.6892 1.5356 H 1 noname 0.0535 25 H2 25.2099 -3.3243 1.6297 H 1 noname 0.0535 26 H3 26.9590 -3.0653 1.8747 H 1 noname 0.0535 27 H4 26.5099 -5.2943 1.0537 H 1 noname 0.0656 28 H5 26.6640 -3.2362 -2.5914 H 1 noname 0.0650 29 H6 27.1210 -5.3103 -3.7484 H 1 noname 0.0623 30 H7 27.2909 -7.3683 -2.5303 H 1 noname 0.0629 31 H8 26.1928 -9.0284 -1.3742 H 1 noname 0.0846 32 H9 27.8618 -6.9313 1.8858 H 1 noname 0.0637 33 H10 27.0957 -12.1184 2.1790 H 1 noname 0.1537 34 H11 28.1007 -11.3173 4.3100 H 1 noname 0.0796 35 H12 27.9147 -9.6452 6.0581 H 1 noname 0.0629 36 H13 29.6807 -7.1871 3.1170 H 1 noname 0.0629 37 H14 28.8997 -8.2791 7.7723 H 1 noname 0.0622 38 H15 30.6307 -5.8190 4.8451 H 1 noname 0.0622 39 H16 30.2527 -6.3560 7.1793 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 27 1 10 5 7 2 11 5 28 1 12 6 8 1 13 6 9 2 14 7 9 1 15 7 29 1 16 8 10 2 17 8 11 1 18 9 30 1 19 10 12 1 20 10 31 1 21 11 13 2 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