@MOLECULE DB03558 59 60 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3551 -2.3825 0.0793 S 1 noname -0.1098 2 O1 0.0144 -2.4514 0.9155 O.2 1 noname -0.1967 3 O2 -2.3039 -1.2419 0.6856 O.2 1 noname -0.1967 4 N1 -1.0438 -1.9501 -1.5974 N.3 1 noname 0.0156 5 C1 -2.1880 -3.9363 0.1161 C.2 1 noname 0.0334 6 C2 -0.3419 -0.6742 -1.6284 C.3 1 noname 0.0916 7 C3 -0.1040 -2.8391 -2.2896 C.3 1 noname 0.0174 8 C4 -3.6180 -3.9642 0.0228 C.2 1 noname 0.0274 9 C5 -1.4061 -5.1329 0.2403 C.2 1 noname 0.0274 10 C6 0.8471 -0.7649 -0.8392 C.2 1 noname 0.0270 11 C7 0.0331 -0.5727 -3.1027 C.3 1 noname -0.0271 12 C8 0.3317 -2.0203 -3.5102 C.3 1 noname -0.0370 13 C9 -4.2934 -5.2230 0.0694 C.2 1 noname 0.0065 14 C10 -2.0688 -6.3956 0.2850 C.2 1 noname 0.0065 15 O3 1.6441 0.2809 -0.7238 O.3 1 noname -0.2605 16 N2 1.1375 -1.8561 -0.2471 N.2 1 noname -0.2245 17 C11 -3.5012 -6.4108 0.2016 C.2 1 noname 0.0172 18 C12 2.2808 -1.9434 0.5117 C.3 1 noname 0.0509 19 C13 -4.1530 -7.6375 0.2513 C.2 1 noname 0.0191 20 C14 3.1871 -3.0379 -0.0555 C.3 1 noname 0.0531 21 O4 -5.4001 -7.6860 0.1812 O.2 1 noname -0.2952 22 N3 -3.4444 -8.7682 0.3744 N.3 1 noname -0.0686 23 C15 4.4011 -3.1306 0.7502 C.2 1 noname 0.1357 24 C16 -4.1055 -10.0126 0.4248 C.3 1 noname 0.1007 25 O5 5.2826 -3.9673 0.4582 O.2 1 noname -0.2553 26 O6 4.5716 -2.3126 1.8106 O.3 1 noname -0.2184 27 C17 -5.0536 -10.0380 1.6254 C.2 1 noname 0.1440 28 C18 -3.1205 -11.0818 0.5598 C.3 1 noname -0.0184 29 O7 -6.2795 -10.2081 1.4501 O.2 1 noname -0.2494 30 O8 -4.5662 -9.8768 2.8740 O.3 1 noname -0.2138 31 C19 -2.1724 -11.0563 -0.6407 C.3 1 noname 0.0355 32 C20 -1.1875 -12.1256 -0.5058 C.2 1 noname 0.1348 33 O9 -0.3125 -12.2839 -1.3843 O.2 1 noname -0.2559 34 O10 -1.2217 -12.9433 0.5679 O.3 1 noname -0.2189 35 H1 -0.9064 0.1542 -1.2002 H 1 noname 0.0570 36 H2 0.7569 -2.9752 -1.6351 H 1 noname 0.0445 37 H3 -0.6692 -3.7052 -2.6338 H 1 noname 0.0445 38 H4 -4.1851 -3.0393 -0.0823 H 1 noname 0.0639 39 H5 -0.3188 -5.0832 0.3002 H 1 noname 0.0639 40 H6 -0.8502 -0.2439 -3.6501 H 1 noname 0.0288 41 H7 0.9607 -0.0046 -3.1730 H 1 noname 0.0288 42 H8 1.4115 -2.1241 -3.6170 H 1 noname 0.0281 43 H9 -0.3254 -2.2786 -4.3406 H 1 noname 0.0281 44 H10 -5.3803 -5.2755 0.0061 H 1 noname 0.0631 45 H11 -1.4985 -7.3197 0.3798 H 1 noname 0.0631 46 H12 1.7894 0.4716 0.2058 H 1 noname 0.2196 47 H13 2.7765 -0.9811 0.3835 H 1 noname 0.0520 48 H14 1.9388 -2.2530 1.4993 H 1 noname 0.0520 49 H15 2.6711 -3.9899 0.0692 H 1 noname 0.0391 50 H16 3.5088 -2.7181 -1.0466 H 1 noname 0.0391 51 H17 -2.4392 -8.6847 0.4277 H 1 noname 0.1322 52 H18 -4.6230 -10.1235 -0.5280 H 1 noname 0.0578 53 H19 4.6990 -2.8388 2.6034 H 1 noname 0.2213 54 H20 -2.5351 -10.8399 1.4469 H 1 noname 0.0293 55 H21 -3.6828 -12.0146 0.5156 H 1 noname 0.0293 56 H22 -4.4114 -10.7372 3.2706 H 1 noname 0.2213 57 H23 -2.7578 -11.2983 -1.5278 H 1 noname 0.0373 58 H24 -1.6102 -10.1236 -0.5965 H 1 noname 0.0373 59 H25 -1.2124 -13.8573 0.2744 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 10 16 2 16 11 12 1 17 13 17 2 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 24 22 1 26 23 25 2 27 23 26 1 28 24 27 1 29 24 28 1 30 27 29 2 31 27 30 1 32 28 31 1 33 31 32 1 34 32 33 2 35 32 34 1 36 6 35 1 37 7 36 1 38 7 37 1 39 8 38 1 40 9 39 1 41 11 40 1 42 11 41 1 43 12 42 1 44 12 43 1 45 13 44 1 46 14 45 1 47 15 46 1 48 18 47 1 49 18 48 1 50 20 49 1 51 20 50 1 52 22 51 1 53 24 52 1 54 26 53 1 55 28 54 1 56 28 55 1 57 30 56 1 58 31 57 1 59 31 58 1 60 34 59 1 @SUBSTRUCTURE 1 noname 1