@MOLECULE 54 57 1 SMALL USER_CHARGES @ATOM 1 C1 -4.5159 6.3465 1.6869 C.3 1 noname 0.0107 2 C2 -4.3022 5.0926 0.9129 C.2 1 noname -0.0055 3 C3 -3.0603 4.7702 0.2929 C.2 1 noname 0.0094 4 C4 -2.9507 3.5743 -0.4568 C.2 1 noname 0.0145 5 C5 -4.0403 2.6952 -0.6284 C.2 1 noname -0.0162 6 C6 -5.2457 3.0011 0.0405 C.2 1 noname -0.0265 7 C7 -5.3791 4.1831 0.7851 C.2 1 noname -0.0438 8 N1 -3.8512 1.6114 -1.4500 N.3 1 noname 0.0310 9 C8 -4.7664 1.0239 -2.2736 C.2 1 noname 0.0847 10 N2 -4.3783 0.0522 -3.1390 N.2 1 noname -0.2565 11 C9 -5.2465 -0.5010 -4.0263 C.2 1 noname 0.0086 12 C10 -6.5862 -0.0684 -4.0690 C.2 1 noname -0.0235 13 C11 -7.0102 0.9153 -3.1440 C.2 1 noname 0.0408 14 N3 -6.0636 1.4118 -2.3047 N.2 1 noname -0.2310 15 N4 -8.2962 1.4295 -3.0434 N.3 1 noname 0.0108 16 C12 -9.4606 0.5998 -3.2816 C.3 1 noname -0.0019 17 C13 -8.4589 2.7650 -2.6828 C.2 1 noname -0.0098 18 C14 -9.3557 3.1666 -1.6562 C.2 1 noname 0.0010 19 C15 -9.4295 4.5201 -1.2925 C.2 1 noname 0.0082 20 N5 -10.1985 5.1199 -0.3745 N.2 1 noname -0.3115 21 N6 -9.9264 6.3946 -0.3792 N.3 1 noname 0.0063 22 C16 -8.9689 6.6888 -1.2958 C.2 1 noname -0.0536 23 C17 -8.6380 5.4802 -1.9026 C.2 1 noname -0.0219 24 C18 -7.7434 5.1272 -2.9258 C.2 1 noname -0.0293 25 C19 -7.6759 3.7741 -3.3149 C.2 1 noname -0.0392 26 C20 -8.4126 8.0257 -1.5930 C.3 1 noname 0.0202 27 C21 -10.5790 7.3218 0.4887 C.3 1 noname -0.0269 28 S1 -1.6365 5.8374 0.3688 S 1 noname -0.1226 29 O1 -1.4069 6.4277 1.8422 O.2 1 noname -0.1995 30 O2 -1.8185 7.0593 -0.6545 O.2 1 noname -0.1995 31 N7 -0.1617 4.9855 -0.0768 N.3 1 noname -0.0105 32 H1 -4.4783 6.1258 2.7537 H 1 noname 0.0280 33 H2 -3.7355 7.0653 1.4368 H 1 noname 0.0280 34 H3 -5.4902 6.7663 1.4368 H 1 noname 0.0280 35 H4 -1.9956 3.3218 -0.9173 H 1 noname 0.0656 36 H5 -6.0883 2.3123 -0.0189 H 1 noname 0.0639 37 H6 -6.3314 4.3976 1.2702 H 1 noname 0.0626 38 H7 -2.9299 1.1974 -1.4483 H 1 noname 0.1373 39 H8 -4.8745 -1.2791 -4.6929 H 1 noname 0.0841 40 H9 -7.2784 -0.4852 -4.8006 H 1 noname 0.0672 41 H10 -9.8900 0.2938 -2.3276 H 1 noname 0.0403 42 H11 -10.2002 1.1655 -3.8482 H 1 noname 0.0403 43 H12 -9.1672 -0.2840 -3.8482 H 1 noname 0.0403 44 H13 -9.9863 2.4370 -1.1482 H 1 noname 0.0663 45 H14 -7.1192 5.8819 -3.4043 H 1 noname 0.0630 46 H15 -7.0005 3.5011 -4.1258 H 1 noname 0.0639 47 H16 -8.1965 8.5450 -0.6594 H 1 noname 0.0293 48 H17 -7.4939 7.9169 -2.1694 H 1 noname 0.0293 49 H18 -9.1372 8.6008 -2.1694 H 1 noname 0.0293 50 H19 -10.3856 7.0470 1.5256 H 1 noname 0.0453 51 H20 -10.1971 8.3254 0.3014 H 1 noname 0.0453 52 H21 -11.6526 7.3009 0.3014 H 1 noname 0.0453 53 H22 -0.1762 3.9837 -0.2046 H 1 noname 0.1404 54 H23 0.6989 5.4985 -0.2046 H 1 noname 0.1404 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 2 7 1 8 5 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 9 14 1 16 13 15 1 17 15 16 1 18 15 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 20 21 1 23 21 22 1 24 22 23 2 25 19 23 1 26 23 24 1 27 24 25 2 28 17 25 1 29 22 26 1 30 21 27 1 31 3 28 1 32 28 29 2 33 28 30 2 34 28 31 1 35 1 32 1 36 1 33 1 37 1 34 1 38 4 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 11 39 1 43 12 40 1 44 16 41 1 45 16 42 1 46 16 43 1 47 18 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 31 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1