# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge # Box 30 0 0 0 30 0 0 0 30 1 NA SLES 1 17.397 20.231 11.737 Na 0 0 0 0 1 2 S SLES 1 16.282 18.88 14.208 S 3 4 5 6 1.33 3 OS1 SLES 1 15.788 18.072 13.08 O 2 7 0 0 -0.28 4 OS2 SLES 1 15.674 20.071 13.658 O 2 0 0 0 -0.65 5 OS3 SLES 1 17.652 18.652 13.81 O 2 0 0 0 -0.65 6 OS4 SLES 1 15.761 18.284 15.406 O 2 0 0 0 -0.65 7 C2 SLES 1 15.018 16.938 13.128 C 3 8 9 10 -0.11 8 H2A SLES 1 14.033 17.147 13.623 H 7 0 0 0 0.09 9 H2B SLES 1 15.55 16.115 13.675 H 7 0 0 0 0.09 10 C1 SLES 1 14.84 16.605 11.631 C 7 11 12 13 -0.01 11 H1B SLES 1 14.337 17.448 11.09 H 10 0 0 0 0.09 12 H1A SLES 1 15.828 16.408 11.147 H 10 0 0 0 0.09 13 O1 SLES 1 14.087 15.49 11.279 O 10 14 0 0 -0.34 14 C2 SLES 1 13.503 14.727 12.319 C 13 15 16 17 -0.01 15 H2A SLES 1 12.804 15.366 12.931 H 14 0 0 0 0.09 16 H2B SLES 1 14.281 14.306 12.998 H 14 0 0 0 0.09 17 C1 SLES 1 12.786 13.897 11.193 C 14 18 19 20 -0.01 18 H1B SLES 1 11.806 14.197 11.587 H 17 0 0 0 0.09 19 H1A SLES 1 13.461 13.076 11.632 H 17 0 0 0 0.09 20 O1 SLES 1 12.309 12.793 10.468 O 17 21 0 0 -0.34 21 C1 SLES 1 11.479 11.857 11.141 C 20 22 23 24 -0.18 22 H11 SLES 1 10.639 12.291 11.752 H 21 0 0 0 0.09 23 H12 SLES 1 12.089 11.219 11.829 H 21 0 0 0 0.09 24 C2 SLES 1 10.959 11.079 9.933 C 21 25 26 27 -0.18 25 H21 SLES 1 10.299 11.683 9.265 H 24 0 0 0 0.09 26 H22 SLES 1 11.775 10.623 9.321 H 24 0 0 0 0.09 27 C3 SLES 1 10.166 10 10.552 C 24 28 29 30 -0.18 28 H31 SLES 1 9.374 10.53 11.148 H 27 0 0 0 0.09 29 H32 SLES 1 10.893 9.446 11.208 H 27 0 0 0 0.09 30 C4 SLES 1 9.47 8.973 9.719 C 27 31 32 33 -0.18 31 H41 SLES 1 8.721 9.443 9.035 H 30 0 0 0 0.09 32 H42 SLES 1 10.193 8.397 9.095 H 30 0 0 0 0.09 33 C5 SLES 1 8.845 8.159 10.86 C 30 34 35 36 -0.18 34 H51 SLES 1 8.187 8.811 11.494 H 33 0 0 0 0.09 35 H52 SLES 1 9.641 7.777 11.552 H 33 0 0 0 0.09 36 C6 SLES 1 8.033 6.996 10.484 C 33 37 38 39 -0.18 37 H61 SLES 1 7.025 7.151 10.956 H 36 0 0 0 0.09 38 H62 SLES 1 8.483 6.114 11.014 H 36 0 0 0 0.09 39 C7 SLES 1 7.888 6.707 8.985 C 36 40 41 42 -0.18 40 H71 SLES 1 7.373 7.516 8.415 H 39 0 0 0 0.09 41 H72 SLES 1 8.849 6.466 8.474 H 39 0 0 0 0.09 42 C8 SLES 1 7.025 5.5 9.062 C 39 43 44 45 -0.18 43 H81 SLES 1 6.09 5.813 9.606 H 42 0 0 0 0.09 44 H82 SLES 1 7.598 4.741 9.667 H 42 0 0 0 0.09 45 C9 SLES 1 6.583 4.808 7.82 C 42 46 47 48 -0.18 46 H91 SLES 1 5.987 5.501 7.185 H 45 0 0 0 0.09 47 H92 SLES 1 7.466 4.449 7.245 H 45 0 0 0 0.09 48 C10 SLES 1 5.753 3.675 8.42 C 45 49 50 51 -0.18 49 H10 SLES 1 4.924 4.1 9.048 H 48 0 0 0 0.09 50 H10 SLES 1 6.392 3.056 9.107 H 48 0 0 0 0.09 51 C11 SLES 1 5.134 2.748 7.425 C 48 52 53 54 -0.18 52 H11 SLES 1 4.484 3.362 6.759 H 51 0 0 0 0.09 53 H11 SLES 1 5.961 2.312 6.818 H 51 0 0 0 0.09 54 C12 SLES 1 4.337 1.67 8.165 C 51 55 56 57 -0.27 55 H12 SLES 1 3.268 1.727 7.882 H 54 0 0 0 0.09 56 H12 SLES 1 4.755 0.669 7.942 H 54 0 0 0 0.09 57 H12 SLES 1 4.381 1.794 9.275 H 54 0 0 0 0.09 58 - 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- 0 18.6737 27 5.49572 H 1874 0 0 0 0 1877 - - 0 17.9151 27 9 O 1878 1879 0 0 0 1878 - - 0 18.6737 27 9.50428 H 1877 0 0 0 0 1879 - - 0 18.6737 27 8.49572 H 1877 0 0 0 0 1880 - - 0 17.9151 27 12 O 1881 1882 0 0 0 1881 - - 0 18.6737 27 12.5043 H 1880 0 0 0 0 1882 - - 0 18.6737 27 11.4957 H 1880 0 0 0 0 1883 - - 0 17.9151 27 15 O 1884 1885 0 0 0 1884 - - 0 18.6737 27 15.5043 H 1883 0 0 0 0 1885 - - 0 18.6737 27 14.4957 H 1883 0 0 0 0 1886 - - 0 17.9151 27 18 O 1887 1888 0 0 0 1887 - - 0 18.6737 27 18.5043 H 1886 0 0 0 0 1888 - - 0 18.6737 27 17.4957 H 1886 0 0 0 0 1889 - - 0 17.9151 27 21 O 1890 1891 0 0 0 1890 - - 0 18.6737 27 21.5043 H 1889 0 0 0 0 1891 - - 0 18.6737 27 20.4957 H 1889 0 0 0 0 1892 - - 0 17.9151 27 24 O 1893 1894 0 0 0 1893 - - 0 18.6737 27 24.5043 H 1892 0 0 0 0 1894 - - 0 18.6737 27 23.4957 H 1892 0 0 0 0 1895 - - 0 17.9151 27 27 O 1896 1897 0 0 0 1896 - - 0 18.6737 27 27.5043 H 1895 0 0 0 0 1897 - - 0 18.6737 27 26.4957 H 1895 0 0 0 0 1898 - - 0 20.9151 0 0 O 1899 0 0 0 0 1899 - - 0 21.6737 0 0.504284 H 1898 0 0 0 0 1900 - - 0 20.9151 0 3 O 1901 1902 0 0 0 1901 - - 0 21.6737 0 3.50428 H 1900 0 0 0 0 1902 - - 0 21.6737 0 2.49572 H 1900 0 0 0 0 1903 - - 0 20.9151 0 6 O 1904 1905 0 0 0 1904 - - 0 21.6737 0 6.50428 H 1903 0 0 0 0 1905 - - 0 21.6737 0 5.49572 H 1903 0 0 0 0 1906 - - 0 20.9151 0 9 O 1907 1908 0 0 0 1907 - - 0 21.6737 0 9.50428 H 1906 0 0 0 0 1908 - - 0 21.6737 0 8.49572 H 1906 0 0 0 0 1909 - - 0 20.9151 0 12 O 1910 1911 0 0 0 1910 - - 0 21.6737 0 12.5043 H 1909 0 0 0 0 1911 - - 0 21.6737 0 11.4957 H 1909 0 0 0 0 1912 - - 0 20.9151 0 15 O 1913 1914 0 0 0 1913 - - 0 21.6737 0 15.5043 H 1912 0 0 0 0 1914 - - 0 21.6737 0 14.4957 H 1912 0 0 0 0 1915 - - 0 20.9151 0 18 O 1916 1917 0 0 0 1916 - - 0 21.6737 0 18.5043 H 1915 0 0 0 0 1917 - - 0 21.6737 0 17.4957 H 1915 0 0 0 0 1918 - - 0 20.9151 0 21 O 1919 1920 0 0 0 1919 - - 0 21.6737 0 21.5043 H 1918 0 0 0 0 1920 - - 0 21.6737 0 20.4957 H 1918 0 0 0 0 1921 - - 0 20.9151 0 24 O 1922 1923 0 0 0 1922 - - 0 21.6737 0 24.5043 H 1921 0 0 0 0 1923 - - 0 21.6737 0 23.4957 H 1921 0 0 0 0 1924 - - 0 20.9151 0 27 O 1925 1926 0 0 0 1925 - - 0 21.6737 0 27.5043 H 1924 0 0 0 0 1926 - - 0 21.6737 0 26.4957 H 1924 0 0 0 0 1927 - - 0 20.9151 3 0 O 1928 0 0 0 0 1928 - - 0 21.6737 3 0.504284 H 1927 0 0 0 0 1929 - - 0 20.9151 3 3 O 1930 1931 0 0 0 1930 - - 0 21.6737 3 3.50428 H 1929 0 0 0 0 1931 - - 0 21.6737 3 2.49572 H 1929 0 0 0 0 1932 - - 0 20.9151 3 6 O 1933 1934 0 0 0 1933 - - 0 21.6737 3 6.50428 H 1932 0 0 0 0 1934 - - 0 21.6737 3 5.49572 H 1932 0 0 0 0 1935 - - 0 20.9151 3 9 O 1936 1937 0 0 0 1936 - - 0 21.6737 3 9.50428 H 1935 0 0 0 0 1937 - - 0 21.6737 3 8.49572 H 1935 0 0 0 0 1938 - - 0 20.9151 3 12 O 1939 1940 0 0 0 1939 - - 0 21.6737 3 12.5043 H 1938 0 0 0 0 1940 - - 0 21.6737 3 11.4957 H 1938 0 0 0 0 1941 - - 0 20.9151 3 15 O 1942 1943 0 0 0 1942 - - 0 21.6737 3 15.5043 H 1941 0 0 0 0 1943 - - 0 21.6737 3 14.4957 H 1941 0 0 0 0 1944 - - 0 20.9151 3 18 O 1945 1946 0 0 0 1945 - - 0 21.6737 3 18.5043 H 1944 0 0 0 0 1946 - - 0 21.6737 3 17.4957 H 1944 0 0 0 0 1947 - - 0 20.9151 3 21 O 1948 1949 0 0 0 1948 - - 0 21.6737 3 21.5043 H 1947 0 0 0 0 1949 - - 0 21.6737 3 20.4957 H 1947 0 0 0 0 1950 - - 0 20.9151 3 24 O 1951 1952 0 0 0 1951 - - 0 21.6737 3 24.5043 H 1950 0 0 0 0 1952 - - 0 21.6737 3 23.4957 H 1950 0 0 0 0 1953 - - 0 20.9151 3 27 O 1954 1955 0 0 0 1954 - - 0 21.6737 3 27.5043 H 1953 0 0 0 0 1955 - - 0 21.6737 3 26.4957 H 1953 0 0 0 0 1956 - - 0 20.9151 6 0 O 1957 0 0 0 0 1957 - - 0 21.6737 6 0.504284 H 1956 0 0 0 0 1958 - - 0 20.9151 6 3 O 1959 1960 0 0 0 1959 - - 0 21.6737 6 3.50428 H 1958 0 0 0 0 1960 - - 0 21.6737 6 2.49572 H 1958 0 0 0 0 1961 - - 0 20.9151 6 6 O 1962 1963 0 0 0 1962 - - 0 21.6737 6 6.50428 H 1961 0 0 0 0 1963 - - 0 21.6737 6 5.49572 H 1961 0 0 0 0 1964 - - 0 20.9151 6 9 O 1965 1966 0 0 0 1965 - - 0 21.6737 6 9.50428 H 1964 0 0 0 0 1966 - - 0 21.6737 6 8.49572 H 1964 0 0 0 0 1967 - - 0 20.9151 6 12 O 1968 1969 0 0 0 1968 - - 0 21.6737 6 12.5043 H 1967 0 0 0 0 1969 - - 0 21.6737 6 11.4957 H 1967 0 0 0 0 1970 - - 0 20.9151 6 15 O 1971 1972 0 0 0 1971 - - 0 21.6737 6 15.5043 H 1970 0 0 0 0 1972 - - 0 21.6737 6 14.4957 H 1970 0 0 0 0 1973 - - 0 20.9151 6 18 O 1974 1975 0 0 0 1974 - - 0 21.6737 6 18.5043 H 1973 0 0 0 0 1975 - - 0 21.6737 6 17.4957 H 1973 0 0 0 0 1976 - - 0 20.9151 6 21 O 1977 1978 0 0 0 1977 - - 0 21.6737 6 21.5043 H 1976 0 0 0 0 1978 - - 0 21.6737 6 20.4957 H 1976 0 0 0 0 1979 - - 0 20.9151 6 24 O 1980 1981 0 0 0 1980 - - 0 21.6737 6 24.5043 H 1979 0 0 0 0 1981 - - 0 21.6737 6 23.4957 H 1979 0 0 0 0 1982 - - 0 20.9151 6 27 O 1983 1984 0 0 0 1983 - - 0 21.6737 6 27.5043 H 1982 0 0 0 0 1984 - - 0 21.6737 6 26.4957 H 1982 0 0 0 0 1985 - - 0 20.9151 9 0 O 1986 0 0 0 0 1986 - - 0 21.6737 9 0.504284 H 1985 0 0 0 0 1987 - - 0 20.9151 9 3 O 1988 1989 0 0 0 1988 - - 0 21.6737 9 3.50428 H 1987 0 0 0 0 1989 - - 0 21.6737 9 2.49572 H 1987 0 0 0 0 1990 - - 0 20.9151 9 6 O 1991 1992 0 0 0 1991 - - 0 21.6737 9 6.50428 H 1990 0 0 0 0 1992 - - 0 21.6737 9 5.49572 H 1990 0 0 0 0 1993 - - 0 20.9151 9 9 O 1994 1995 0 0 0 1994 - - 0 21.6737 9 9.50428 H 1993 0 0 0 0 1995 - 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- 0 20.9151 12 6 O 2020 2021 0 0 0 2020 - - 0 21.6737 12 6.50428 H 2019 0 0 0 0 2021 - - 0 21.6737 12 5.49572 H 2019 0 0 0 0 2022 - - 0 20.9151 12 9 O 2023 2024 0 0 0 2023 - - 0 21.6737 12 9.50428 H 2022 0 0 0 0 2024 - - 0 21.6737 12 8.49572 H 2022 0 0 0 0 2025 - - 0 20.9151 12 12 O 2026 2027 0 0 0 2026 - - 0 21.6737 12 12.5043 H 2025 0 0 0 0 2027 - - 0 21.6737 12 11.4957 H 2025 0 0 0 0 2028 - - 0 20.9151 12 15 O 2029 2030 0 0 0 2029 - - 0 21.6737 12 15.5043 H 2028 0 0 0 0 2030 - - 0 21.6737 12 14.4957 H 2028 0 0 0 0 2031 - - 0 20.9151 12 18 O 2032 2033 0 0 0 2032 - - 0 21.6737 12 18.5043 H 2031 0 0 0 0 2033 - - 0 21.6737 12 17.4957 H 2031 0 0 0 0 2034 - - 0 20.9151 12 21 O 2035 2036 0 0 0 2035 - - 0 21.6737 12 21.5043 H 2034 0 0 0 0 2036 - - 0 21.6737 12 20.4957 H 2034 0 0 0 0 2037 - - 0 20.9151 12 24 O 2038 2039 0 0 0 2038 - - 0 21.6737 12 24.5043 H 2037 0 0 0 0 2039 - - 0 21.6737 12 23.4957 H 2037 0 0 0 0 2040 - - 0 20.9151 12 27 O 2041 2042 0 0 0 2041 - - 0 21.6737 12 27.5043 H 2040 0 0 0 0 2042 - 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