@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444925 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 20.4211 -1.5061 -1.9494 S.3 1 noname -0.2234 2 C1 20.9871 -1.2870 -0.3213 C.2 1 noname 0.0261 3 C2 20.0470 0.1809 -2.0423 C.2 1 noname 0.0054 4 C3 21.4930 -2.3690 0.4437 C.2 1 noname -0.0241 5 C4 20.8750 0.0430 0.0947 C.2 1 noname -0.0209 6 C5 20.3440 0.8739 -0.8793 C.2 1 noname -0.0260 7 C6 21.9580 -2.2190 1.7728 C.2 1 noname 0.0009 8 C7 21.5350 -3.6530 -0.1362 C.2 1 noname -0.0217 9 C8 22.4599 -3.3070 2.5328 C.2 1 noname 0.0537 10 C9 22.0239 -4.7500 0.5848 C.2 1 noname -0.0008 11 C10 22.4779 -4.5800 1.9009 C.2 1 noname 0.0544 12 C11 22.9419 -3.2199 3.8759 C.2 1 noname 0.0335 13 N1 22.9359 -5.6689 2.5590 N.2 1 noname -0.1880 14 C12 22.9979 -2.0278 4.6570 C.2 1 noname 0.0910 15 C13 23.4069 -4.4009 4.5040 C.2 1 noname 0.0566 16 C14 23.3979 -5.6359 3.8310 C.2 1 noname 0.0568 17 O1 22.6298 -0.9048 4.2531 O.2 1 noname -0.2586 18 O2 23.4678 -2.0348 5.9251 O.3 1 noname -0.2183 19 C15 23.8458 -6.8299 4.4331 C.2 1 noname 0.0405 20 O3 24.2738 -6.8408 5.6112 O.2 1 noname -0.2855 21 N2 23.8078 -7.9838 3.7311 N.3 1 noname -0.0684 22 C16 24.2217 -9.2308 4.2662 C.3 1 noname 0.0071 23 C17 24.0437 -10.3248 3.1972 C.3 1 noname -0.0148 24 C18 24.3866 -11.6648 3.7133 C.2 1 noname -0.0663 25 C19 25.7116 -11.9627 4.0954 C.2 1 noname -0.0477 26 C20 23.4006 -12.6668 3.8223 C.2 1 noname -0.0477 27 C21 26.0436 -13.2387 4.5814 C.2 1 noname -0.0313 28 C22 23.7306 -13.9427 4.3084 C.2 1 noname -0.0313 29 C23 25.0535 -14.2297 4.6895 C.2 1 noname -0.0019 30 O4 25.3785 -15.4557 5.1566 O.3 1 noname -0.2861 31 H1 19.6479 0.6220 -2.8723 H 1 noname 0.0739 32 H2 21.1520 0.3850 1.0158 H 1 noname 0.0637 33 H3 20.1889 1.8740 -0.7552 H 1 noname 0.0631 34 H4 21.9240 -1.2919 2.1848 H 1 noname 0.0636 35 H5 21.2109 -3.8060 -1.0922 H 1 noname 0.0630 36 H6 22.0459 -5.6730 0.1488 H 1 noname 0.0645 37 H7 23.7558 -4.3698 5.4651 H 1 noname 0.0655 38 H8 23.4518 -1.1537 6.3532 H 1 noname 0.2216 39 H9 23.4758 -7.9508 2.8201 H 1 noname 0.1313 40 H10 23.6137 -9.4708 5.1412 H 1 noname 0.0436 41 H11 25.2707 -9.1677 4.5622 H 1 noname 0.0436 42 H12 24.6837 -10.0968 2.3422 H 1 noname 0.0329 43 H13 23.0056 -10.3048 2.8593 H 1 noname 0.0329 44 H14 26.4376 -11.2496 4.0184 H 1 noname 0.0626 45 H15 22.4375 -12.4677 3.5493 H 1 noname 0.0626 46 H16 27.0035 -13.4457 4.8555 H 1 noname 0.0650 47 H17 23.0095 -14.6607 4.3844 H 1 noname 0.0650 48 H18 24.6314 -16.0886 5.1976 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 31 1 7 4 7 2 8 4 8 1 9 5 6 1 10 5 32 1 11 6 33 1 12 7 9 1 13 7 34 1 14 8 10 2 15 8 35 1 16 9 11 1 17 9 12 2 18 10 11 1 19 10 36 1 20 11 13 2 21 12 14 1 22 12 15 1 23 13 16 1 24 14 17 2 25 14 18 1 26 15 16 2 27 15 37 1 28 16 19 1 29 18 38 1 30 19 20 2 31 19 21 1 32 21 22 1 33 21 39 1 34 22 23 1 35 22 40 1 36 22 41 1 37 23 24 1 38 23 42 1 39 23 43 1 40 24 25 2 41 24 26 1 42 25 27 1 43 25 44 1 44 26 28 2 45 26 45 1 46 27 29 2 47 27 46 1 48 28 29 1 49 28 47 1 50 29 30 1 51 30 48 1 @SUBSTRUCTURE 1 noname 1