@MOLECULE 50343243 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 1.3535 -1.3785 -1.6404 S.3 1 noname -0.1494 2 C1 1.2171 -1.0579 -3.3739 C.2 1 noname 0.1125 3 C2 -0.3546 -1.2799 -1.2389 C.2 1 noname 0.0502 4 N1 -0.1251 -0.8969 -3.5517 N.2 1 noname -0.1898 5 N2 2.1938 -0.9899 -4.2888 N.3 1 noname -0.0936 6 C3 -0.9756 -1.0032 -2.4810 C.2 1 noname 0.0420 7 C4 -1.0660 -1.4157 -0.0356 C.2 1 noname 0.0149 8 C5 1.8952 -0.7339 -5.5698 C.2 1 noname 0.1372 9 C6 -2.3861 -0.8502 -2.5764 C.2 1 noname -0.0003 10 C7 -2.4971 -1.2633 -0.0901 C.2 1 noname -0.0142 11 O1 2.8062 -0.6704 -6.4233 O.2 1 noname -0.2752 12 C8 0.5057 -0.5291 -5.9686 C.3 1 noname 0.0099 13 C9 -3.1192 -0.9864 -1.3614 C.2 1 noname -0.0153 14 C10 -3.3040 -1.3826 1.1148 C.2 1 noname 0.0406 15 N3 -4.6708 -1.2285 1.0278 N.2 1 noname -0.1876 16 C11 -2.7564 -1.6514 2.4129 C.2 1 noname -0.0032 17 C12 -5.4954 -1.3277 2.1063 C.2 1 noname 0.1226 18 C13 -3.6156 -1.7478 3.5257 C.2 1 noname 0.0246 19 O2 -6.8261 -1.1764 1.9782 O.3 1 noname -0.2067 20 N4 -4.9500 -1.5798 3.3344 N.2 1 noname -0.2007 21 C14 -7.3361 -2.4837 1.7302 C.3 1 noname 0.0579 22 C15 -8.8264 -2.3197 1.8872 C.3 1 noname -0.0161 23 C16 -9.5621 -3.6050 1.4781 C.3 1 noname 0.0006 24 N5 -10.9934 -3.3512 1.2084 N.3 1 noname -0.2986 25 C17 -11.7481 -4.6508 1.2760 C.3 1 noname 0.0219 26 C18 -11.2309 -2.4509 0.0206 C.3 1 noname 0.0219 27 C19 -12.9211 -4.8028 0.2348 C.3 1 noname 0.0595 28 C20 -11.6126 -3.2050 -1.2845 C.3 1 noname 0.0595 29 O3 -12.6870 -4.1837 -1.0732 O.3 1 noname -0.3786 30 H1 3.1550 -1.1315 -4.0129 H 1 noname 0.1394 31 H2 -0.5352 -1.6284 0.8923 H 1 noname 0.0645 32 H3 -2.8772 -0.6406 -3.5266 H 1 noname 0.0646 33 H4 -0.1178 -0.4372 -5.0793 H 1 noname 0.0324 34 H5 0.4285 0.3819 -6.5621 H 1 noname 0.0324 35 H6 0.1690 -1.3791 -6.5621 H 1 noname 0.0324 36 H7 -4.2025 -0.8739 -1.4063 H 1 noname 0.0630 37 H8 -1.6836 -1.7828 2.5542 H 1 noname 0.0661 38 H9 -3.2491 -1.9518 4.5317 H 1 noname 0.0841 39 H10 -7.1160 -2.7225 0.6897 H 1 noname 0.0573 40 H11 -6.9671 -3.1292 2.5273 H 1 noname 0.0573 41 H12 -9.0055 -2.1790 2.9531 H 1 noname 0.0303 42 H13 -9.1229 -1.5468 1.1781 H 1 noname 0.0303 43 H14 -9.1371 -3.9269 0.5274 H 1 noname 0.0431 44 H15 -9.5398 -4.2730 2.3391 H 1 noname 0.0431 45 H16 -11.0095 -5.4109 1.0215 H 1 noname 0.0454 46 H17 -12.2104 -4.6489 2.2631 H 1 noname 0.0454 47 H18 -12.0969 -1.8460 0.2895 H 1 noname 0.0454 48 H19 -10.2705 -1.9725 -0.1716 H 1 noname 0.0454 49 H20 -13.0108 -5.8659 0.0116 H 1 noname 0.0579 50 H21 -13.7743 -4.2564 0.6367 H 1 noname 0.0579 51 H22 -12.0307 -2.4689 -1.9711 H 1 noname 0.0579 52 H23 -10.7455 -3.7955 -1.5804 H 1 noname 0.0579 @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 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 5 30 1 34 7 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 16 37 1 41 18 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1