@MOLECULE 50343232 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.2364 -4.2943 0.9573 S.3 1 noname -0.1494 2 C1 1.1715 -6.0215 1.3378 C.2 1 noname 0.1125 3 C2 -0.4671 -3.9636 1.2135 C.2 1 noname 0.0501 4 N1 -0.1371 -6.2259 1.6448 N.2 1 noname -0.1898 5 N2 2.1715 -6.9133 1.3261 N.3 1 noname -0.0936 6 C3 -1.0326 -5.1972 1.6013 C.2 1 noname 0.0417 7 C4 -1.2153 -2.7952 1.0931 C.2 1 noname 0.0146 8 C5 1.9324 -8.1923 1.6463 C.2 1 noname 0.1372 9 C6 -2.4078 -5.3396 1.9135 C.2 1 noname -0.0004 10 C7 -2.6222 -2.8856 1.3932 C.2 1 noname -0.0143 11 O1 2.8653 -9.0243 1.6354 O.2 1 noname -0.2752 12 C8 0.5823 -8.6142 2.0080 C.3 1 noname 0.0099 13 C9 -3.1905 -4.1546 1.8018 C.2 1 noname -0.0157 14 C10 -3.4692 -1.7135 1.2904 C.2 1 noname 0.0383 15 N3 -4.8153 -1.8065 1.5827 N.2 1 noname -0.1967 16 C11 -2.9251 -0.4409 0.8851 C.2 1 noname 0.0086 17 C12 -5.7014 -0.7722 1.5203 C.2 1 noname 0.0922 18 C13 -3.8222 0.6299 0.8166 C.2 1 noname 0.0220 19 S2 -7.3814 -0.9408 1.8972 S.3 1 noname -0.0463 20 N4 -5.1365 0.4116 1.1315 N.2 1 noname -0.2099 21 C14 -7.7105 -2.5794 2.3444 C.2 1 noname -0.0341 22 C15 -9.0016 -2.9589 2.6922 C.2 1 noname -0.0169 23 C16 -6.6837 -3.5163 2.3558 C.2 1 noname -0.0169 24 C17 -9.2660 -4.2754 3.0514 C.2 1 noname -0.0205 25 C18 -6.9481 -4.8327 2.7150 C.2 1 noname -0.0205 26 C19 -8.2393 -5.2123 3.0629 C.2 1 noname 0.0112 27 O2 -8.4961 -6.4909 3.4118 O.3 1 noname -0.2765 28 C20 -8.8434 -7.2368 2.2544 C.3 1 noname 0.0423 29 H1 3.1055 -6.6215 1.0759 H 1 noname 0.1394 30 H2 -0.7306 -1.8692 0.7838 H 1 noname 0.0645 31 H3 -2.8343 -6.2951 2.2187 H 1 noname 0.0646 32 H4 0.4893 -8.6433 3.0936 H 1 noname 0.0324 33 H5 -0.1406 -7.9077 1.6001 H 1 noname 0.0324 34 H6 0.3903 -9.6066 1.6001 H 1 noname 0.0324 35 H7 -4.2532 -4.2206 2.0352 H 1 noname 0.0630 36 H8 -1.8734 -0.2937 0.6395 H 1 noname 0.0661 37 H9 -3.4993 1.6277 0.5197 H 1 noname 0.0841 38 H10 -9.8068 -2.2242 2.6832 H 1 noname 0.0635 39 H11 -5.6713 -3.2186 2.0830 H 1 noname 0.0635 40 H12 -10.2785 -4.5731 3.3242 H 1 noname 0.0650 41 H13 -6.1430 -5.5674 2.7240 H 1 noname 0.0650 42 H14 -8.7771 -8.3021 2.4753 H 1 noname 0.0535 43 H15 -9.8622 -6.9904 1.9556 H 1 noname 0.0535 44 H16 -8.1574 -6.9904 1.4440 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 5 29 1 33 7 30 1 34 9 31 1 35 12 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 16 36 1 40 18 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 28 42 1 46 28 43 1 47 28 44 1 @SUBSTRUCTURE 1 noname 1