
forcefield              OPLS-AA-2008

vdwindex                TYPE
vdwtype                 LENNARD-JONES
radiusrule              GEOMETRIC
radiustype              SIGMA
radiussize              DIAMETER
epsilonrule             GEOMETRIC
torsionunit             0.5
imptorunit              0.5
vdw-14-scale            2.0
chg-14-scale            2.0
electric                332.06
dielectric              1.0

angle     25      1     25   33.00  109.47
angle      1      2      2   50.00  109.50
angle      2      2      2   63.00  112.40
angle      2      2      3   63.00  112.40
angle      2      2      5   80.00  109.50
angle      2      2      6   63.00  112.40
angle      2      2     10   63.00  112.40
angle      2      2     16   50.00  114.70
angle      2      2     20   80.00  109.50
angle      2      2     24   80.00  111.20
angle      2      2     44   56.20  109.47
angle      2      2     48   63.00  112.40
angle      2      2     51   63.00  112.40
angle      2      2     53   80.00  111.20
angle      2      2     55   80.00  111.20
angle      3      2     10   63.00  112.40
angle      3      2     24   80.00  110.30
angle      3      2     44   80.00  111.20
angle      5      2      6   80.00  109.50
angle      5      2     10   80.00  109.50
angle      6      2      6   63.00  112.40
angle      6      2     10   63.00  112.40
angle      6      2     13   63.00  112.40
angle      6      2     20   80.00  109.50
angle      6      2     44   56.20  109.47
angle      6      2     51   63.00  112.40
angle     10      2     10   63.00  112.40
angle     10      2     12   63.00  114.00
angle     10      2     15   50.00  108.60
angle     10      2     16   50.00  114.70
angle     10      2     20   80.00  109.50
angle     10      2     44   56.20  109.47
angle     10      2     48   63.00  114.00
angle     10      2     80   63.00  115.60
angle     13      2     44   56.20  109.47
angle      1      3      4   80.00  121.00
angle      1      3     13   80.00  111.00
angle      2      3      4   80.00  120.40
angle      2      3     24   70.00  116.60
angle      2      3     52   70.00  117.00
angle      3      3      4   80.00  121.40
angle      3      3     13   80.00  117.20
angle      3      3     24   70.00  116.60
angle      4      3      4   80.00  126.00
angle      4      3      5   80.00  121.00
angle      4      3      6   80.00  120.40
angle      4      3     10   80.00  120.40
angle      4      3     13   80.00  120.40
angle      4      3     20   83.00  123.40
angle      4      3     21   75.00  119.00
angle      4      3     24   80.00  122.90
angle      4      3     44   80.00  120.40
angle      4      3     46   35.00  123.00
angle      4      3     47   80.00  125.30
angle      4      3     48   80.00  120.40
angle      4      3     50   80.00  124.00
angle      4      3     52   80.00  126.00
angle      4      3     56   80.00  122.50
angle      4      3     57   80.00  120.60
angle      4      3     60   80.00  128.80
angle      4      3     65   75.00  119.00
angle      4      3     84   80.00  120.40
angle      4      3     87   80.00  128.20
angle      4      3    105   80.00  120.90
angle      4      3    107   80.00  122.90
angle      5      3     10   70.00  115.00
angle      5      3     12   70.00  120.00
angle      5      3     13   70.00  108.00
angle      5      3     46   40.00  115.00
angle      5      3     48   70.00  120.00
angle      6      3     24   70.00  116.60
angle      6      3     52   70.00  117.00
angle     10      3     20   81.00  111.40
angle     10      3     24   70.00  116.60
angle     10      3     52   65.00  117.00
angle     12      3     12   85.00  120.00
angle     13      3     13   70.00  116.00
angle     13      3     20   81.00  111.40
angle     13      3     21   75.00  109.00
angle     13      3     24   70.00  116.60
angle     13      3     44   70.00  116.00
angle     13      3     46   35.00  115.00
angle     13      3     48   70.00  116.00
angle     13      3     50   70.00  116.00
angle     13      3     52   70.00  117.00
angle     13      3     65   75.00  109.00
angle     13      3    107   70.00  116.60
angle     20      3     24   81.00  111.40
angle     20      3     46   40.00  115.00
angle     20      3     48   81.00  111.40
angle     24      3     24   70.00  114.20
angle     24      3     46   40.00  114.00
angle     24      3     47   70.00  115.50
angle     24      3     48   70.00  115.50
angle     24      3     60   70.00  111.30
angle     44      3     84   70.00  116.00
angle     46      3     46   35.00  115.00
angle     46      3     48   35.00  115.00
angle     46      3     50   80.00  116.00
angle     46      3     56   35.00  122.00
angle     47      3     57   70.00  114.10
angle     48      3     48   85.00  120.00
angle     48      3     52   70.00  117.00
angle     52      3     52   80.00  126.00
angle     56      3     57   70.00  118.60
angle     56      3    105   70.00  118.60
angle     57      3     57   70.00  118.60
angle     57      3     60   70.00  111.30
angle     57      3    105   70.00  115.40
angle      3      4     25   35.00  113.00
angle     25      4     25   10.00  117.00
angle      2      5      7   55.00  108.50
angle      3      5      7   35.00  113.00
angle      6      5      7   55.00  108.50
angle      7      5     10   55.00  108.50
angle      7      5     13   55.00  108.50
angle      7      5     24   49.00  105.40
angle      7      5     25   10.00  109.47
angle      7      5     47   35.00  109.00
angle      7      5     48   35.00  113.00
angle      7      5     51   55.00  108.50
angle      7      5     64   55.00  108.50
angle      7      5     79   74.00  110.00
angle      7      5    106  100.00  126.00
angle     13      5     25   10.00  109.47
angle     13      5     64  100.00  120.50
angle     25      5     25    5.00  109.47
angle     25      5     48   10.00  109.47
angle      5      7     25   10.00  109.47
angle     25      7     25   33.00  109.47
angle      2     10      2   63.00  112.40
angle      2     10      3   63.00  111.10
angle      2     10      5   80.00  109.50
angle      2     10      6   63.00  112.40
angle      2     10     10   63.00  111.50
angle      2     10     20   80.00  109.50
angle      2     10     24   80.00  109.70
angle      2     10     44   56.20  109.47
angle      2     10     48   63.00  112.40
angle      2     10    105   80.00  109.50
angle      3     10      6   63.00  111.10
angle      3     10     10   63.00  111.10
angle      3     10     24   63.00  110.10
angle      3     10     44   80.00  109.70
angle      5     10      6   80.00  109.50
angle      5     10     10   80.00  109.50
angle      6     10      6   63.00  111.50
angle      6     10     10   63.00  111.50
angle      6     10     20   80.00  109.50
angle      6     10     24   80.00  109.50
angle      6     10     44   56.20  109.47
angle     10     10     10   63.00  111.50
angle     10     10     20   80.00  109.50
angle     10     10     24   80.00  109.70
angle     10     10     44   56.20  109.47
angle     10     10    105   80.00  109.50
angle     13     10     44   56.20  109.47
angle     20     10     48   80.00  109.50
angle     20     10    105   80.00  109.50
angle      2     11      2   70.00  124.00
angle      2     11      6   70.00  124.00
angle      2     11      9   70.00  118.00
angle      2     11     10   70.00  124.00
angle      2     11     11   70.00  118.00
angle      2     11     13   70.00  124.00
angle      6     11      6   70.00  124.00
angle      6     11      9   70.00  118.00
angle      6     11     10   70.00  124.00
angle      6     11     11   70.00  118.00
angle      6     11     13   70.00  124.00
angle      9     11     10   70.00  118.00
angle      9     11     11   70.00  118.00
angle      9     11     13   70.00  118.00
angle      9     11     14   70.00  118.00
angle      9     11     79   70.00  118.00
angle     10     11     10   70.00  124.00
angle     10     11     11   70.00  118.00
angle     10     11     13   70.00  124.00
angle     11     11     11   70.00  118.00
angle     11     11     13   70.00  118.00
angle     11     11     14   70.00  118.00
angle     13     11     13   70.00  124.00
angle      2     12     12   70.00  120.00
angle      3     12     12   85.00  120.00
angle     12     12     12   85.00  120.00
angle     12     12     48   85.00  120.00
angle     12     12     60   85.00  120.00
angle     12     12     81   85.00  120.00
angle      1     13      1   77.00  109.10
angle      1     13      3   50.00  109.50
angle      1     13     13   50.00  109.50
angle      1     13     46   40.00  107.00
angle      1     13     47   50.00  109.50
angle      1     13     48   50.00  109.50
angle      1     13     79   50.00  109.50
angle      2     13      2   40.00  109.50
angle      2     13      3   63.00  111.10
angle      2     13      6   40.00  109.50
angle      2     13     24   80.00  109.70
angle      2     13     44   56.20  109.47
angle      2     13     46   35.00  109.50
angle      2     13     48   63.00  114.00
angle      3     13      3   63.00  111.10
angle      3     13      6   63.00  109.50
angle      3     13     13   63.00  111.10
angle      3     13     20   50.00  109.50
angle      3     13     21   69.00  109.80
angle      3     13     24   63.00  110.10
angle      3     13     44   80.00  111.20
angle      3     13     46   35.00  109.50
angle      3     13     48   63.00  112.00
angle      3     13     53   80.00  111.20
angle      3     13     56   63.00  110.10
angle      3     13     65   69.00  109.80
angle      3     13     90   80.00  113.00
angle      5     13     13   50.00  109.50
angle      5     13     46   35.00  109.50
angle      5     13     48   50.00  109.50
angle      5     13     51   50.00  109.50
angle      6     13      6   40.00  109.50
angle      6     13     44   56.20  109.47
angle     10     13     44   56.20  109.47
angle     13     13     13   58.35  112.70
angle     13     13     15   50.00  108.60
angle     13     13     16   50.00  114.70
angle     13     13     19   58.35  112.70
angle     13     13     20   50.00  109.50
angle     13     13     21   69.00  109.80
angle     13     13     22   50.00  108.60
angle     13     13     24   80.00  109.70
angle     13     13     44   56.20  109.47
angle     13     13     46   37.50  110.70
angle     13     13     47   63.00  111.10
angle     13     13     48   63.00  114.00
angle     13     13     51   58.35  112.70
angle     13     13     53   80.00  111.20
angle     13     13     55   80.00  111.20
angle     13     13     56   65.00  109.00
angle     13     13     60   63.00  114.00
angle     13     13     64   43.00  109.50
angle     13     13     65   69.00  110.00
angle     13     13     66   75.00  112.00
angle     13     13     79   50.00  108.60
angle     13     13     80   63.00  115.60
angle     13     13     83   63.00  114.00
angle     13     13     84   63.00  114.00
angle     13     13     85   63.00  114.00
angle     13     13     87   63.00  115.60
angle     13     13     90   80.00  110.00
angle     13     13     95   63.00  105.00
angle     13     13    101   80.00  111.20
angle     13     13    102   63.00  111.10
angle     13     13    104   43.00  109.50
angle     13     13    105   50.00  109.50
angle     13     13    107   80.00  109.70
angle     13     13    108   60.00  112.00
angle     15     13     46   35.00  109.50
angle     16     13     44   50.00  114.70
angle     16     13     46   35.00  109.50
angle     16     13     48   50.00  114.70
angle     16     13     84   50.00  114.70
angle     18     13     46   35.00  108.50
angle     19     13     46   35.00  108.50
angle     20     13     24   50.00  109.50
angle     20     13     46   35.00  109.50
angle     20     13     48   50.00  109.50
angle     20     13    105   50.00  109.50
angle     21     13     21   78.00  111.70
angle     21     13     46   51.00  107.60
angle     22     13     46   35.00  109.50
angle     24     13     46   35.00  109.50
angle     44     13     46   35.00  109.50
angle     44     13     48   80.00  111.20
angle     46     13     46   33.00  107.80
angle     46     13     47   35.00  109.50
angle     46     13     48   35.00  109.50
angle     46     13     50   35.00  109.50
angle     46     13     51   37.50  110.70
angle     46     13     53   35.00  109.50
angle     46     13     55   35.00  109.50
angle     46     13     56   35.00  109.50
angle     46     13     57   35.00  109.50
angle     46     13     60   35.00  109.50
angle     46     13     64   41.00  109.50
angle     46     13     65   51.00  107.60
angle     46     13     66   75.00  111.00
angle     46     13     79   35.00  109.50
angle     46     13     80   35.00  109.50
angle     46     13     83   35.00  109.50
angle     46     13     84   35.00  109.50
angle     46     13     85   35.00  109.50
angle     46     13     87   35.00  109.50
angle     46     13     90   35.00  109.50
angle     46     13     91   37.50  110.70
angle     46     13     95   35.00  105.00
angle     46     13    101   35.00  109.50
angle     46     13    102   35.00  105.00
angle     46     13    104   41.00  109.50
angle     46     13    105   35.00  109.50
angle     46     13    107   35.00  109.50
angle     46     13    108   35.00  109.50
angle     47     13     47   63.00  112.40
angle     47     13     48   40.00  109.50
angle     48     13     48   40.00  109.50
angle     48     13     57   80.00  111.20
angle     48     13     64   43.00  109.50
angle     48     13     65   69.00  110.00
angle     65     13     65   78.00  111.70
angle      2     14      2   70.00  124.00
angle      2     14      6   70.00  124.00
angle      2     14      9   70.00  118.00
angle      2     14     10   70.00  124.00
angle      2     14     11   70.00  118.00
angle      2     14     13   70.00  124.00
angle      2     14     14   70.00  118.00
angle      6     14      6   70.00  124.00
angle      6     14      9   70.00  118.00
angle      6     14     10   70.00  124.00
angle      6     14     11   70.00  118.00
angle      6     14     13   70.00  124.00
angle      6     14     14   70.00  118.00
angle      9     14     10   70.00  118.00
angle      9     14     11   70.00  118.00
angle      9     14     13   70.00  118.00
angle      9     14     14   70.00  118.00
angle     10     14     10   70.00  124.00
angle     10     14     11   70.00  118.00
angle     10     14     13   70.00  124.00
angle     10     14     14   70.00  118.00
angle     11     14     11   70.00  118.00
angle     11     14     13   70.00  118.00
angle     11     14     14   70.00  118.00
angle     13     14     13   70.00  124.00
angle     13     14     14   70.00  118.00
angle     14     14     14   70.00  118.00
angle      2     15     17   44.00   96.00
angle      2     15     33  150.00   96.70
angle      6     15     17   44.00   96.00
angle      6     15     33  150.00   96.70
angle     13     15     17   44.00   96.00
angle     13     15     25   10.00  109.47
angle     13     15     33  150.00   96.70
angle     17     15     17   35.00   92.07
angle     17     15     33  150.00   96.70
angle     17     15     48   50.00   96.00
angle     25     15     25    5.00  109.47
angle     33     15     33   10.00  160.00
angle      2     16      6   62.00   98.90
angle      2     16     16   68.00  103.70
angle      2     16     33  150.00   96.70
angle      6     16     16   68.00  103.70
angle      6     16     33  150.00   96.70
angle     13     16     13   62.00   98.90
angle     13     16     16   68.00  103.70
angle     13     16     19   65.00  100.00
angle     13     16     25   10.00  109.47
angle     13     16     33  150.00   96.70
angle     13     16     48   62.00  104.20
angle     13     16     91   62.00   94.00
angle     16     16     33  150.00   96.70
angle     24     16     60   74.00   92.40
angle     25     16     25    5.00  109.47
angle     25     16     61   10.00  130.00
angle     25     16     82   10.00  130.00
angle     25     16     84   10.00  130.00
angle     33     16     33   10.00  160.00
angle     47     16     48   62.00  104.20
angle     60     16     82   74.00   97.00
angle     60     16     84   74.00   97.00
angle     82     16     84   74.00   90.00
angle     84     16     84   74.00   97.00
angle     15     17     25   10.00  109.47
angle     25     17     25   33.00  109.47
angle     13     18     19  150.00  180.00
angle     18     18     56  100.00  180.00
angle     19     18     48  170.00  180.00
angle     13     19     18  150.00  180.00
angle     13     19     19  150.00  180.00
angle     16     19     19  140.00  180.00
angle     18     19     25   10.00   90.00
angle     18     19     47  150.00  180.00
angle     18     19     48  150.00  180.00
angle     18     19     55  150.00  180.00
angle     18     19     88  150.00  180.00
angle     19     19     46  112.00  180.00
angle     19     19     47  160.00  180.00
angle     19     19     48  160.00  180.00
angle     19     19     50  160.00  180.00
angle      2     20      2  100.00  111.80
angle      2     20      3   83.00  116.90
angle      2     20      6  100.00  111.80
angle      2     20      7   55.00  108.50
angle      2     20     48  100.00  111.80
angle      2     20     51  100.00  113.00
angle      2     20     64  100.00  120.50
angle      3     20      6   83.00  116.90
angle      3     20     10   83.00  116.90
angle      3     20     13   83.00  116.90
angle      3     20     48   83.00  116.90
angle      6     20     51  100.00  113.00
angle      6     20     64  100.00  120.50
angle      7     20     10   55.00  108.50
angle     10     20     10  100.00  111.80
angle     10     20     51  100.00  113.00
angle     10     20     64  100.00  120.50
angle     13     20     13   60.00  109.50
angle     13     20     25   10.00  109.47
angle     13     20     47   75.00  111.00
angle     13     20     48   75.00  111.00
angle     13     20     51   60.00  109.50
angle     13     20     64  100.00  120.50
angle     13     20    108   40.00  130.00
angle     24     20     60   70.00  104.50
angle     25     20     25    5.00  109.47
angle     25     20     48   10.00  109.47
angle     25     20     61   10.00  125.00
angle     25     20     82   10.00  125.00
angle     25     20     84   10.00  125.00
angle     47     20     48   75.00  111.00
angle     48     20     48   75.00  111.00
angle     48     20     64  100.00  120.50
angle     60     20     82   70.00  106.50
angle     60     20     84   70.00  106.50
angle     61     20     84   70.00  108.90
angle     64     20     64  100.00  120.50
angle     82     20     82   70.00  107.00
angle     82     20     84   70.00  104.00
angle     84     20     84   70.00  106.50
angle    108     20    108   20.00  145.00
angle     25     21     25   33.00  109.47
angle     13     22     13   62.00   96.00
angle     13     22     23   74.00  107.00
angle     23     22     25   10.00   90.00
angle      2     24      3   50.00  121.90
angle      2     24      6   50.00  121.90
angle      2     24     10   50.00  118.00
angle      2     24     45   38.00  118.40
angle      3     24      3   70.00  126.40
angle      3     24      5   46.00  115.70
angle      3     24      6   50.00  121.90
angle      3     24     10   50.00  121.90
angle      3     24     13   50.00  121.90
angle      3     24     16   70.00  112.00
angle      3     24     20   70.00  108.60
angle      3     24     25   10.00  109.50
angle      3     24     45   35.00  119.80
angle      3     24     48   50.00  121.90
angle      3     24     59   70.00  125.20
angle      3     24     91   55.00  128.00
angle      3     24    106   20.00  126.00
angle      5     24     45   35.00  110.20
angle      6     24     45   38.00  118.40
angle     10     24     45   38.00  118.40
angle     13     24     13   50.00  118.00
angle     13     24     45   38.00  118.40
angle     13     24     48   50.00  118.00
angle     13     24     79   50.00  120.00
angle     16     24     86   70.00  117.00
angle     25     24     45   10.00  100.00
angle     45     24     45   35.00  120.00
angle     45     24     48   35.00  119.80
angle     45     24     59   35.00  118.00
angle     45     24     79  100.00  111.00
angle     45     24     84   35.00  119.80
angle     45     24     87   35.00  119.80
angle     45     24     88   35.00  119.80
angle     45     24     91   40.00  113.00
angle     48     24     48   70.00  118.00
angle     48     24     84   70.00  118.00
angle     48     24     87   70.00  118.00
angle     48     24     88   70.00  118.00
angle     48     24    103   70.00  121.00
angle     54     24     54   35.00  120.00
angle     25     25     25   33.00  109.47
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angle     44     91     91   37.50  117.20
angle     46     91     46   35.00  114.30
angle     46     91     47   35.00  109.50
angle     46     91     89   37.50  110.00
angle     46     91     90   35.00  111.00
angle     46     91     91   37.50  117.20
angle     47     91     91   63.00  114.00
angle     89     91     91   63.00   85.00
angle     90     91     91   80.00   89.00
angle     91     91     91   30.00   79.20
angle     13     95     13  172.80  120.00
angle     13     95     46  144.00  120.00
angle     13    101     45   35.00  109.50
angle     13    101     48   50.00  120.50
angle     45    101     45   43.60  106.40
angle     45    101     48   50.00  112.50
angle     13    102    103   80.00  117.50
angle     48    102    103   80.00  117.50
angle    103    102    103   80.00  125.00
angle     25    103     25   10.00  109.50
angle     25    103    102   10.00  109.50
angle     13    104     13   45.00  109.50
angle      3    105     10   70.00  117.60
angle      3    105     13   70.00  117.60
angle      3    105     45   35.00  119.20
angle      3    105     47   70.00  121.60
angle      3    105     51   70.00  117.60
angle      6    105     60   70.00  125.80
angle      6    105     62   70.00  128.80
angle     10    105     60   70.00  125.80
angle     10    105     62   70.00  128.80
angle     13    105     47   70.00  121.20
angle     13    105     60   70.00  125.80
angle     13    105     62   70.00  128.80
angle     45    105     47   35.00  119.20
angle     45    105     60   30.00  125.80
angle     45    105     62   30.00  128.80
angle     47    105     51   70.00  121.20
angle     51    105     60   70.00  125.80
angle     51    105     62   70.00  128.80
angle     60    105     62   70.00  105.40
angle      4    106     24   20.00  109.50
angle     24    106     24   20.00  109.50
angle      3    107     13   50.00  121.90
angle     13    107     13   50.00  118.00
angle      1    108     13   35.00  110.50
angle     13    108     13   60.00  110.00
angle     13    108     20   60.00  100.00
angle     13    108     21   35.00  110.50
angle     13    108     45   35.00  110.50
angle     13    108     46   35.00  110.50
angle     13    108     65   35.00  110.50
angle     13    108     66   35.00  110.50
angle     13    108    108   50.00  112.00
angle     20    108     20   60.00  110.00
angle     45    108     45   35.00  109.50
angle     46    108     46   35.00  109.50
angle     13    109     50   70.00  124.00
angle     13    109    109   70.00  124.00
angle     46    109     48   35.00  123.30
angle     46    109     50   35.00  120.00
angle     46    109    109   35.00  120.00
angle     48    109    109   85.00  117.00
angle     50    109    109   70.00  124.00
angle      4    110     47  160.00  180.00
angle     47    110     47  160.00  180.00

atom      1      1  F     "Fluoride -CH2-F (UA)"       9   18.9980  1
atom      2      2  C2    "Fluoride -CH2-F (UA)"       6   14.0270  2
atom      3      3  C     "Acetic Acid -COOH (UA)"     6   12.0110  3
atom      4      4  O     "Acetic Acid >C=O (UA)"      8   15.9990  1
atom      5      5  OH    "Acetic Acid -OH (UA)"       8   15.9990  2
atom      6      6  C3    "Acetic Acid CH3- (UA)"      6   15.0350  1
atom      7      7  HO    "Acetic Acid -OH (UA)"       1    1.0080  1
atom      8      8  C4    "Methane CH4 (UA)"           6   16.0430  0
atom      9      6  C3    "Ethane CH3- (UA)"           6   15.0350  1
atom     10      6  C3    "N-Alkane CH3- (UA)"         6   15.0350  1
atom     11      6  C3    "Isobutane CH3- (UA)"        6   15.0350  1
atom     12      6  C3    "Neopentane CH3- (UA)"       6   15.0350  1
atom     13      2  C2    "Alkanes -CH2- (UA)"         6   14.0270  2
atom     14      9  C9    "1-Alkene CH2= (UA)"         6   14.0270  1
atom     15     10  CH    "Isobutane CH (UA)"          6   13.0190  3
atom     16     11  C8    "2-Alkene -CH= (UA)"         6   13.0190  2
atom     17     12  CD    "Aromatic CH (UA)"           6   13.0190  2
atom     18     13  CT    "Neopentane C (UA)"          6   12.0110  4
atom     19     14  C7    "Isobutene >C= (UA)"         6   12.0110  3
atom     20      5  OH    "Alcohol OH (UA)"            8   15.9990  2
atom     21      7  HO    "Alcohol OH (UA)"            1    1.0080  1
atom     22      6  C3    "Methanol CH3- (UA)"         6   15.0350  1
atom     23      2  C2    "Ethanol -CH2OH (UA)"        6   14.0270  2
atom     24     15  SH    "Hydrogen Sulfide H2S"      16   32.0600  2
atom     25     15  SH    "Alkyl Sulfide RSH (UA)"    16   32.0600  2
atom     26     16  S     "Thioether RSR (UA)"        16   32.0600  2
atom     27     16  S     "Disulfide RSSR (UA)"       16   32.0600  2
atom     28     17  HS    "Hydrogen Sulfide H2S"       1    1.0080  1
atom     29     17  HS    "Alkyl Sulfide RSH (UA)"     1    1.0080  1
atom     30      6  C3    "Methyl Sulfide CH3 (UA)"    6   15.0350  1
atom     31      2  C2    "Alkyl Sulfide CH2 (UA)"     6   14.0270  2
atom     32      6  C3    "Thioether CH3 (UA)"         6   15.0350  1
atom     33      2  C2    "Thioether CH2 (UA)"         6   14.0270  2
atom     34      6  C3    "Disulfide CH3 (UA)"         6   15.0350  1
atom     35      2  C2    "Disulfide CH2 (UA)"         6   14.0270  2
atom     36     18  NZ    "Acetonitrile -CN (UA)"      7   14.0070  1
atom     37     19  CZ    "Acetonitrile -CN (UA)"      6   12.0110  2
atom     38      6  C3    "Acetonitrile CH3 (UA)"      6   15.0350  1
atom     39     10  CH    "Isopropanol >CHOH (UA)"     6   13.0190  3
atom     40     13  CT    "t-Butanol COH (UA)"         6   12.0110  4
atom     41     20  OS    "Ether ROR (UA)"             8   15.9990  2
atom     42      6  C3    "Ether CH3-OR (UA)"          6   15.0350  1
atom     43      2  C2    "Ether -CH2-OR (UA)"         6   14.0270  2
atom     44      2  C2    "Methylene Chloride (UA)"    6   14.0270  2
atom     45     21  Cl    "Methylene Chloride (UA)"   17   35.4530  1
atom     46     10  CH    "Chloroform CHCl3 (UA)"      6   12.0110  3
atom     47     21  Cl    "Chloroform CHCl3 (UA)"     17   35.4530  1
atom     48     13  CT    "Carbon Tetrachloride"       6   12.0110  4
atom     49     21  Cl    "Carbon Tetrachloride"      17   35.4530  1
atom     50     22  SZ    "DMSO >S=O (UA)"            16   32.0600  3
atom     51     23  OY    "DMSO >S=O (UA)"             8   15.9990  1
atom     52      6  C3    "DMSO CH3- (UA)"             6   15.0350  1
atom     53      4  O     "DMF C=O (UA)"               8   15.9990  1
atom     54     24  N     "DMF CON< (UA)"              7   14.0070  3
atom     55      3  C     "DMF C=O (UA)"               6   12.0110  3
atom     56      6  C3    "DMF CH3- (UA)"              6   15.0350  1
atom     57     25  DM    "Dummy Atom"                 0    1.0000  0
atom     58     26  He    "Helium Atom"                2    4.0030  0
atom     59     27  Ne    "Neon Atom"                 10   20.1790  0
atom     60     28  Ar    "Argon Atom"                18   39.9480  0
atom     61     29  Kr    "Krypton Atom"              36   83.8000  0
atom     62     30  Xe    "Xenon Atom"                54  131.3000  0
atom     63     31  OW    "TIP3P Water O"              8   15.9990  2
atom     64     32  HW    "TIP3P Water H"              1    1.0080  1
atom     65     31  OW    "TIP4P Water O"              8   15.9990  3
atom     66     32  HW    "TIP4P Water H"              1    1.0080  1
atom     67     33  M     "TIP4P Water M"              0    0.0000  1
atom     68     34  OW    "TIP3F Water O"              8   15.9990  2
atom     69     35  HW    "TIP3F Water H"              1    1.0080  1
atom     70     36  OW    "TIP4F Water O"              8   15.9990  3
atom     71     37  HW    "TIP4F Water H"              1    1.0080  1
atom     72     38  M     "TIP4F Water M"              0    0.0000  1
atom     73     39  OW    "TIP5P Water O"              8   15.9990  4
atom     74     40  HW    "TIP5P Water H"              1    1.0080  1
atom     75     41  LP    "TIP5P Water LP"             0    0.0000  1
atom     76     42  OW    "SPC Water O"                8   15.9990  2
atom     77     43  HW    "SPC Water H"                1    1.0080  1
atom     78     44  NT    "Ammonia NH3"                7   14.0070  3
atom     79     45  H     "Ammonia NH3"                1    1.0080  1
atom     80     13  CT    "Alkane CH3-"                6   12.0110  4
atom     81     13  CT    "Alkane -CH2-"               6   12.0110  4
atom     82     13  CT    "Alkane >CH-"                6   12.0110  4
atom     83     13  CT    "Methane CH4"                6   12.0110  4
atom     84     13  CT    "Alkane >C<"                 6   12.0110  4
atom     85     46  HC    "Alkane H-C"                 1    1.0080  1
atom     86     47  CM    "Alkene R2-C="               6   12.0110  3
atom     87     47  CM    "Alkene RH-C="               6   12.0110  3
atom     88     47  CM    "Alkene H2-C="               6   12.0110  3
atom     89     46  HC    "Alkene H-C="                1    1.0080  1
atom     90     48  CA    "Aromatic C"                 6   12.0110  3
atom     91     49  HA    "Aromatic H-C"               1    1.0080  1
atom     92     48  CA    "Naphthalene Fusion C"       6   12.0110  3
atom     93     13  CT    "Ethyl Benzene CH3-"         6   12.0110  4
atom     94     13  CT    "Ethyl Benzene -CH2-"        6   12.0110  4
atom     95     50  C=    "Diene =CH-CH="              6   12.0110  3
atom     96      5  OH    "Alcohol -OH"                8   15.9990  2
atom     97      7  HO    "Alcohol -OH"                1    1.0080  1
atom     98     46  HC    "Methanol CH3-"              1    1.0080  1
atom     99     13  CT    "Alcohol CH3OH & RCH2OH"     6   12.0110  4
atom    100     13  CT    "Alcohol R2CHOH"             6   12.0110  4
atom    101     13  CT    "Alcohol R3COH"              6   12.0110  4
atom    102     13  CT    "Trifluoroethanol -CH2-"     6   12.0110  4
atom    103     13  CT    "Trifluoroethanol CF3-"      6   12.0110  4
atom    104      5  OH    "Trifluoroethanol -OH"       8   15.9990  2
atom    105      7  HO    "Trifluoroethanol -OH"       1    1.0080  1
atom    106      1  F     "Trifluoroethanol F"         9   18.9980  1
atom    107     46  HC    "Trifluoroethanol -CH2-"     1    1.0080  1
atom    108     48  CA    "Phenol C-OH"                6   12.0110  3
atom    109      5  OH    "Phenol -OH"                 8   15.9990  2
atom    110      7  HO    "Phenol -OH"                 1    1.0080  1
atom    111      5  OH    "Diol -OH"                   8   15.9990  2
atom    112      7  HO    "Diol -OH"                   1    1.0080  1
atom    113      5  OH    "Triol -OH"                  8   15.9990  2
atom    114      7  HO    "Triol -OH"                  1    1.0080  1
atom    115     13  CT    "Diol & Triol -CH2OH"        6   12.0110  4
atom    116     13  CT    "Diol & Triol -CHROH"        6   12.0110  4
atom    117     13  CT    "Diol & Triol -CR2OH"        6   12.0110  4
atom    118     46  HC    "Diol & Triol H-COH"         1    1.0080  1
atom    119     20  OS    "Diphenyl Ether"             8   15.9990  2
atom    120     50  C=    "Diene =CR-CR="              6   12.0110  3
atom    121     20  OS    "Anisole -OCH3"              8   15.9990  2
atom    122     20  OS    "Dialkyl Ether -O-"          8   15.9990  2
atom    123     13  CT    "Methyl Ether CH3OR"         6   12.0110  4
atom    124     13  CT    "Ethyl Ether -CH2OR"         6   12.0110  4
atom    125     13  CT    "Isopropyl Ether >CHOR"      6   12.0110  4
atom    126     13  CT    "t-Butyl Ether COR"          6   12.0110  4
atom    127     46  HC    "Alkyl Ether H-COR"          1    1.0080  1
atom    128     20  OS    "Acetal RO-CR2OX"            8   15.9990  2
atom    129      5  OH    "Hemiacetal -OH"             8   15.9990  2
atom    130      7  HO    "Hemiacetal -OH"             1    1.0080  1
atom    131     51  CO    "Acetal RO-CH2-OR"           6   12.0110  4
atom    132     46  HC    "Acetal RO-CH2-OR"           1    1.0080  1
atom    133     51  CO    "Hemiacetal RO-CH2-OH"       6   12.0110  4
atom    134     46  HC    "Hemiacetal RO-CH2-OH"       1    1.0080  1
atom    135     51  CO    "Acetal RO-CHR-OR"           6   12.0110  4
atom    136     46  HC    "Acetal RO-CHR-OR"           1    1.0080  1
atom    137     51  CO    "Hemiacetal RO-CHR-OH"       6   12.0110  4
atom    138     46  HC    "Hemiacetal RO-CHR-OH"       1    1.0080  1
atom    139     51  CO    "Acetal RO-CR2-OR"           6   12.0110  4
atom    140     51  CO    "Hemiacetal RO-CR2-OH"       6   12.0110  4
atom    141     48  CA    "Anisole C-OCH3"             6   12.0110  3
atom    142     15  SH    "Thiol -SH"                 16   32.0600  2
atom    143     15  SH    "Hydrogen Sulfide H2S"      16   32.0600  2
atom    144     16  S     "Sulfide -S-"               16   32.0600  2
atom    145     16  S     "Disulfide -S-S-"           16   32.0600  2
atom    146     17  HS    "Thiol -SH"                  1    1.0080  1
atom    147     17  HS    "Hydrogen Sulfide H2S"       1    1.0080  1
atom    148     13  CT    "Thiol -CH2-SH"              6   12.0110  4
atom    149     13  CT    "Thiol >CH-SH"               6   12.0110  4
atom    150     13  CT    "Thiol C-SH"                 6   12.0110  4
atom    151     13  CT    "Methyl Sulfide CH3-SR"      6   12.0110  4
atom    152     13  CT    "Sulfide RCH2-SR"            6   12.0110  4
atom    153     13  CT    "Sulfide R2CH-SR"            6   12.0110  4
atom    154     13  CT    "Sulfide R3C-SR"             6   12.0110  4
atom    155     13  CT    "Disulfide CH3-S-SR"         6   12.0110  4
atom    156     13  CT    "Disulfide RCH2-S-SR"        6   12.0110  4
atom    157     13  CT    "Disulfide R2CH-S-SR"        6   12.0110  4
atom    158     13  CT    "Disulfide R3C-S-SR"         6   12.0110  4
atom    159     13  CT    "Methanethiol CH3-SH"        6   12.0110  4
atom    160     13  CT    "Benzyl Alcohol -CH2OH"      6   12.0110  4
atom    161     13  CT    "Benzyl Alcohol -CHROH"      6   12.0110  4
atom    162     13  CT    "Benzyl Alcohol -CR2OH"      6   12.0110  4
atom    163     48  CA    "Benzyl Alcohol/Nitrile"     6   12.0110  3
atom    164     16  S     "Thioanisole -SCH3"         16   32.0600  2
atom    165     13  CT    "RCH2-NH2 & GLY CA"          6   12.0110  4
atom    166     13  CT    "RCHR-NH2 & ALA CA"          6   12.0110  4
atom    167     13  CT    "R3C-NH2 & AIB CA"           6   12.0110  4
atom    168     21  Cl    "Chloroalkene Cl-CH="       17   35.4530  1
atom    169     47  CM    "Chloroalkene Cl-CH="        6   12.0110  3
atom    170     48  CA    "Thioanisole C-SCH3"         6   12.0110  3
atom    171     13  CT    "Amide -NH-CHR2"             6   12.0110  4
atom    172     13  CT    "Amide -NH-CR3"              6   12.0110  4
atom    173      3  C     "Benzophenone C=O"           6   12.0110  3
atom    174      3  C     "Benzaldehyde C=O"           6   12.0110  3
atom    175      3  C     "Acetophenone C=O"           6   12.0110  3
atom    176      3  C     "Benzamide C=O"              6   12.0110  3
atom    177      3  C     "Amide C=O"                  6   12.0110  3
atom    178      4  O     "Amide C=O"                  8   15.9990  1
atom    179     24  N     "Amide -CO-NH2"              7   14.0070  3
atom    180     24  N     "Amide -CO-NHR"              7   14.0070  3
atom    181     24  N     "Amide -CO-NR2"              7   14.0070  3
atom    182     45  H     "Amide -CO-NH2"              1    1.0080  1
atom    183     45  H     "Amide -CO-NHR"              1    1.0080  1
atom    184     13  CT    "Amide -NH-CH3"              6   12.0110  4
atom    185     13  CT    "Amide -NR-CH3"              6   12.0110  4
atom    186     13  CT    "Amide -NH-CH2R"             6   12.0110  4
atom    187     13  CT    "Amide -NR-CH2R & PRO CD"    6   12.0110  4
atom    188     13  CT    "Amide -NR-CHR2 & PRO CA"    6   12.0110  4
atom    189      3  C     "Urea C=O"                   6   12.0110  3
atom    190      4  O     "Urea C=O"                   8   15.9990  1
atom    191     24  N     "Urea -NH2"                  7   14.0070  3
atom    192     45  H     "Urea -NH2"                  1    1.0080  1
atom    193     24  N     "Imide -NH-"                 7   14.0070  3
atom    194      3  C     "Imide C=O"                  6   12.0110  3
atom    195      4  O     "Imide C=O"                  8   15.9990  1
atom    196     45  H     "Imide -NH-"                 1    1.0080  1
atom    197     46  HC    "Formimide H-C=O"            1    1.0080  1
atom    198     13  CT    "Imide CH3-CONHCO-"          6   12.0110  4
atom    199     13  CT    "Imide -CH2-CONHCO-"         6   12.0110  4
atom    200     13  CT    "Imide >CH-CONHCO-"          6   12.0110  4
atom    201     13  CT    "Imide C-CONHCO-"            6   12.0110  4
atom    202     48  CA    "Benzonitrile C-CN"          6   12.0110  3
atom    203     19  CZ    "Benzonitrile -CN"           6   12.0110  2
atom    204     18  NZ    "Benzonitrile -CN"           7   14.0070  1
atom    205     48  CA    "Chlorobenzene C-Cl"         6   12.0110  3
atom    206     21  Cl    "Chlorobenzene C-Cl"        17   35.4530  1
atom    207     24  N     "N-Phenylacetamide N"        7   14.0070  3
atom    208     48  CA    "N-Phenylacetamide N-CA"     6   12.0110  3
atom    209      3  C     "Carboxylic Acid -COOH"      6   12.0110  3
atom    210      4  O     "Carboxylic Acid C=O"        8   15.9990  1
atom    211      5  OH    "Carboxylic Acid -OH"        8   15.9990  2
atom    212      7  HO    "Carboxylic Acid -COOH"      1    1.0080  1
atom    213      3  C     "Carboxylate COO-"           6   12.0110  3
atom    214     52  O2    "Carboxylate COO-"           8   15.9990  1
atom    215     13  CT    "Carboxylate CH3-COO-"       6   12.0110  4
atom    216     13  CT    "Carboxylate RCH2-COO-"      6   12.0110  4
atom    217     13  CT    "Carboxylate R2CH-COO-"      6   12.0110  4
atom    218     13  CT    "Carboxylate R3C-COO-"       6   12.0110  4
atom    219      3  C     "Aldehyde/Acyl Halide C=O"    6   12.0110  3
atom    220      4  O     "Aldehyde/Acyl Halide C=O"    8   15.9990  1
atom    221     46  HC    "Aldehyde/Formamide H-C=O"    1    1.0080  1
atom    222      3  C     "Ketone C=O"                 6   12.0110  3
atom    223      4  O     "Ketone C=O"                 8   15.9990  1
atom    224     46  HC    "Acyl H-C-COX"               1    1.0080  1
atom    225     13  CT    "C-Terminal ALA CA"          6   12.0110  4
atom    226     13  CT    "C-Terminal GLY CA"          6   12.0110  4
atom    227     13  CT    "C-Terminal AIB CA"          6   12.0110  4
atom    228     13  CT    "C-Terminal PRO CA"          6   12.0110  4
atom    229     53  N3    "Ammonium NH4+"              7   14.0070  4
atom    230     53  N3    "Ammonium RNH3+"             7   14.0070  4
atom    231     53  N3    "Ammonium R4N+"              7   14.0070  4
atom    232     54  H3    "Ammonium NH4+"              1    1.0080  1
atom    233     54  H3    "Ammonium RNH3+"             1    1.0080  1
atom    234     13  CT    "Ammonium CH3-NH3+"          6   12.0110  4
atom    235     13  CT    "CH3NH3+/N-Term GLY CA"      6   12.0110  4
atom    236     13  CT    "RCH2NH3+/N-Term ALA CA"     6   12.0110  4
atom    237     13  CT    "R3C-NH3+/N-Term AIB CA"     6   12.0110  4
atom    238     13  CT    "N-Terminal PRO CA"          6   12.0110  4
atom    239     13  CT    "N-Terminal PRO CD"          6   12.0110  4
atom    240     13  CT    "Ammonium CH3-NH2R+"         6   12.0110  4
atom    241     13  CT    "GLY Zwitterion CA"          6   12.0110  4
atom    242     13  CT    "ALA Zwitterion CA"          6   12.0110  4
atom    243     55  N2    "Guanidinium -NH2"           7   14.0070  3
atom    244     54  H3    "Guanidinium -NH2"           1    1.0080  1
atom    245     48  CA    "Guanidinium C+"             6   12.0110  3
atom    246     55  N2    "Guanidinium -NHR"           7   14.0070  3
atom    247     54  H3    "Guanidinium -NHR"           1    1.0080  1
atom    248     13  CT    "Me Guanidinium CH3-"        6   12.0110  4
atom    249     13  CT    "Et Guanidinium CH3-"        6   12.0110  4
atom    250     13  CT    "Et Guan -CH2- & ARG CD"     6   12.0110  4
atom    251     13  CT    "Pr Guan -CH2- & ARG CG"     6   12.0110  4
atom    252     53  N3    "Ammonium R2NH2+"            7   14.0070  4
atom    253     54  H3    "Ammonium R2NH2+"            1    1.0080  1
atom    254     56  NC    "Diaminopyridine N1"         7   14.0070  2
atom    255     48  CA    "Diaminopyridine C2"         6   12.0110  3
atom    256     55  N2    "Diaminopyridine -NH2"       7   14.0070  3
atom    257     45  H     "Diaminopyridine -NH2"       1    1.0080  3
atom    258     48  CA    "Diaminopyridine C3"         6   12.0110  3
atom    259     49  HA    "Diaminopyridine H3"         1    1.0080  1
atom    260     48  CA    "Diaminopyridine C4"         6   12.0110  3
atom    261     49  HA    "Diaminopyridine H4"         1    1.0080  1
atom    262     57  NA    "Uracil & Thymine N1"        7   14.0070  3
atom    263      3  C     "Uracil & Thymine C2"        6   12.0110  3
atom    264     57  NA    "Uracil & Thymine N3"        7   14.0070  3
atom    265      3  C     "Uracil & Thymine C4"        6   12.0110  3
atom    266     47  CM    "Uracil & Thymine C5"        6   12.0110  3
atom    267     47  CM    "Uracil & Thymine C6"        6   12.0110  3
atom    268     45  H     "Uracil & Thymine HN1"       1    1.0080  1
atom    269      4  O     "Uracil & Thymine O2"        8   15.9990  1
atom    270     45  H     "Uracil & Thymine HN3"       1    1.0080  1
atom    271      4  O     "Uracil & Thymine O4"        8   15.9990  1
atom    272     46  HC    "Uracil & Thymine HC5"       1    1.0080  1
atom    273     46  HC    "Uracil & Thymine HC6"       1    1.0080  1
atom    274     13  CT    "Thymine CH3-"               6   12.0110  4
atom    275     46  HC    "Thymine CH3-"               1    1.0080  1
atom    276     57  NA    "Cytosine N1"                7   14.0070  3
atom    277      3  C     "Cytosine C2"                6   12.0110  3
atom    278     56  NC    "Cytosine N3"                7   14.0070  2
atom    279     48  CA    "Cytosine C4"                6   12.0110  3
atom    280     47  CM    "Cytosine C5"                6   12.0110  3
atom    281     47  CM    "Cytosine C6"                6   12.0110  3
atom    282     45  H     "Cytosine HN1"               1    1.0080  1
atom    283      4  O     "Cytosine O2"                8   15.9990  1
atom    284     55  N2    "Cytosine NH2-"              7   14.0070  3
atom    285     45  H     "Cytosine NH2- (N3)"         1    1.0080  1
atom    286     45  H     "Cytosine NH2- (C5)"         1    1.0080  1
atom    287     46  HC    "Cytosine HC5"               1    1.0080  1
atom    288     58  H4    "Cytosine HC6"               1    1.0080  1
atom    289     56  NC    "Adenine N1"                 7   14.0070  2
atom    290     59  CQ    "Adenine C2"                 6   12.0110  3
atom    291     56  NC    "Adenine N3"                 7   14.0070  2
atom    292     60  CB    "Adenine C4"                 6   12.0110  3
atom    293     60  CB    "Adenine C5"                 6   12.0110  3
atom    294     48  CA    "Adenine C6"                 6   12.0110  3
atom    295     61  NB    "Adenine & Guanine N7"       7   14.0070  2
atom    296     62  CK    "Adenine & Guanine C8"       6   12.0110  3
atom    297     57  NA    "Adenine & Guanine N9"       7   14.0070  2
atom    298     63  H5    "Adenine HC2"                1    1.0080  1
atom    299     55  N2    "Adenine NH2-"               7   14.0070  3
atom    300     45  H     "Adenine NH2- (N1)"          1    1.0080  1
atom    301     45  H     "Adenine NH2- (C5)"          1    1.0080  1
atom    302     63  H5    "Adenine & Guanine HC8"      1    1.0080  1
atom    303     45  H     "Adenine & Guanine HN9"      1    1.0080  1
atom    304     57  NA    "Guanine N1"                 7   14.0070  3
atom    305     48  CA    "Guanine C2"                 6   12.0110  3
atom    306     56  NC    "Guanine N3"                 7   14.0070  2
atom    307     60  CB    "Guanine C4"                 6   12.0110  3
atom    308     60  CB    "Guanine C5"                 6   12.0110  3
atom    309      3  C     "Guanine C6"                 6   12.0110  3
atom    310     45  H     "Guanine HN1"                1    1.0080  1
atom    311     55  N2    "Guanine NH2-"               7   14.0070  3
atom    312     45  H     "Guanine NH2-"               1    1.0080  1
atom    313      4  O     "Guanine O6"                 8   15.9990  1
atom    314     13  CT    "9-Me A & 9-Me-G CH3-"       6   12.0110  4
atom    315     46  HC    "9-Me-A & 9-Me-G CH3-"       1    1.0080  1
atom    316     13  CT    "1-Me-U & 1-Me-T CH3-"       6   12.0110  4
atom    317     46  HC    "1-Me-U & 1-Me-T CH3-"       1    1.0080  1
atom    318     13  CT    "1-Me-Cytosine CH3-"         6   12.0110  4
atom    319     46  HC    "1-Me-Cytosine CH3-"         1    1.0080  1
atom    320     57  NA    "CytosineH+ N1"              7   14.0070  3
atom    321      3  C     "CytosineH+ C2"              6   12.0110  3
atom    322     57  NA    "CytosineH+ N3"              7   14.0070  3
atom    323     48  CA    "CytosineH+ C4"              6   12.0110  3
atom    324     47  CM    "CytosineH+ C5"              6   12.0110  3
atom    325     47  CM    "CytosineH+ C6"              6   12.0110  3
atom    326     45  H     "CytosineH+ HN1"             1    1.0080  1
atom    327      4  O     "CytosineH+ O2"              8   15.9990  1
atom    328     45  H     "CytosineH+ HN3"             1    1.0080  1
atom    329     55  N2    "CytosineH+ NH2-"            7   14.0070  3
atom    330     45  H     "CytosineH+ NH2- (N3)"       1    1.0080  1
atom    331     45  H     "CytosineH+ NH2- (C5)"       1    1.0080  1
atom    332     49  HA    "CytosineH+ HC5"             1    1.0080  1
atom    333     58  H4    "CytosineH+ HC6"             1    1.0080  1
atom    334     13  CT    "1-Me-CytosineH+ CH3-"       6   12.0110  4
atom    335     46  HC    "1-Me-CytosineH+ CH3-"       1    1.0080  1
atom    336     64  P     "DiMePhosphate P (UA)"      15   30.9740  4
atom    337     52  O2    "DiMePhosphate O=P-O (UA)"    8   15.9990  1
atom    338     20  OS    "DiMePhosphate CH3-O (UA)"    8   15.9990  2
atom    339     13  CT    "DiMePhosphate CH3-O (UA)"    6   15.0350  1
atom    340     47  CM    "Trifluorothymine CF3-"      6   12.0110  4
atom    341     21  Cl    "Chloroalkene Cl2-C="       17   35.4530  1
atom    342     47  CM    "Chloroalkene Cl2-C="        6   12.0110  3
atom    343      1  F     "Fluoride Ion F-"            9   18.9980  0
atom    344     21  Cl    "Chloride Ion Cl-"          17   35.4530  0
atom    345     65  Br    "Bromide Ion Br-"           35   79.9040  0
atom    346     66  I     "Iodide Ion I-"             53  126.9050  0
atom    347     67  N4    "Ammonium Ion NH4+ (UA)"     7   18.0390  0
atom    348     68  Li    "Lithium Ion Li+"            3    6.9410  0
atom    349     69  Na    "Sodium Ion Na+"            11   22.9900  0
atom    350     70  K     "Potassium Ion K+"          19   39.0980  0
atom    351     71  Rb    "Rubidium Ion Rb+"          37   85.4680  0
atom    352     72  Cs    "Cesium Ion Cs+"            55  132.9050  0
atom    353     73  Mg    "Magnesium Ion Mg+2"        12   24.3050  0
atom    354     74  Ca    "Calcium Ion Ca+2"          20   40.0800  0
atom    355     75  Sr    "Strontium Ion Sr+2"        38   87.6200  0
atom    356     76  Ba    "Barium Ion Ba+2"           56  137.3300  0
atom    357      6  C3    "Methyl Thiolate CH3S-"      6   12.0110  4
atom    358     46  HC    "Methyl Thiolate CH3S-"      1    1.0080  1
atom    359     15  SH    "Methyl Thiolate CH3S-"     16   32.0600  1
atom    360      6  C3    "Methoxide CH3O-"            6   12.0110  4
atom    361     46  HC    "Methoxide CH3O-"            1    1.0080  1
atom    362      5  OH    "Methoxide CH3O-"            8   15.9990  1
atom    363     13  CT    "Nitrile Anion CNCH2-"       6   12.0110  3
atom    364     46  HC    "Nitrile Anion CNCH2-"       1    1.0080  1
atom    365     19  CZ    "Nitrile Anion CNCH2-"       6   12.0110  2
atom    366     18  NZ    "Nitrile Anion CNCH2-"       7   14.0070  1
atom    367      6  C3    "Me Amine Anion CH3NH-"      6   12.0110  4
atom    368     46  HC    "Me Amine Anion CH3NH-"      1    1.0080  1
atom    369     53  N3    "Me Amine Anion CH3NH-"      7   14.0070  2
atom    370     45  H     "Methyl Amine Anion"         1    1.0080  1
atom    371      6  C3    "Ethyl Anion CH3-CH2-"       6   12.0110  4
atom    372     46  HC    "Ethyl Anion CH3-CH2-"       1    1.0080  1
atom    373     13  CT    "Ethyl Anion CH3-CH2-"       6   12.0110  4
atom    374     46  HC    "Ethyl Anion CH3-CH2-"       1    1.0080  1
atom    375     33  LP    "Ethyl Anion CH3-CH2-"       0    0.0000  1
atom    376      5  OH    "Hydroxide Ion OH-"          8   15.9990  1
atom    377      7  HO    "Hydroxide Ion OH-"          1    1.0080  1
atom    378     77  U     "Uranyl Ion UO2+"           92  238.0290  2
atom    379     78  OU    "Uranyl Ion UO2+"            8   15.9990  1
atom    380     20  OS    "GTP O-(POn)2"               8   15.9990  2
atom    381     64  P     "DiMe Phosphate P"          15   30.9740  4
atom    382     52  O2    "DiMe Phosphate O=P-O"       8   15.9990  1
atom    383     20  OS    "DiMe Phosphate CH3-O"       8   15.9990  2
atom    384     13  CT    "DiMe Phosphate CH3-O"       6   12.0110  4
atom    385     46  HC    "DiMe Phosphate CH3-O"       1    1.0080  1
atom    386     64  P     "Me Phosphate P"            15   30.9740  4
atom    387     52  O2    "Me Phosphate O=PO2"         8   15.9990  1
atom    388     20  OS    "Me Phosphate CH3-O"         8   15.9990  2
atom    389     13  CT    "Me Phosphate CH3-O"         6   12.0110  4
atom    390     46  HC    "Me Phosphate CH3-O"         1    1.0080  1
atom    391     64  P     "Me MePhosphonate P"        15   30.9740  4
atom    392     52  O2    "Me MePhosphonate O=P-O"     8   15.9990  1
atom    393     20  OS    "Me MePhosphonate CH3-O"     8   15.9990  2
atom    394     13  CT    "Me MePhosphonate CH3-O"     6   12.0110  4
atom    395     46  HC    "Me MePhosphonate CH3-O"     1    1.0080  1
atom    396     13  CT    "Me MePhosphonate CH3-P"     6   12.0110  4
atom    397     46  HC    "Me MePhosphonate CH3-P"     1    1.0080  1
atom    398     48  CA    "Bz MePhosphonate Cipso"     6   12.0110  3
atom    399     13  CT    "Bz MePhosphonate CH3-O"     6   12.0110  4
atom    400     46  HC    "Bz MePhosphonate CH3-O"     1    1.0080  1
atom    401     48  CA    "Me BzPhosphonate Cipso"     6   12.0110  3
atom    402     13  CT    "Me BzPhosphonate CH3-P"     6   12.0110  4
atom    403     46  HC    "Me BzPhosphonate CH3-P"     1    1.0080  1
atom    404     48  CA    "Ph Phosphate Cipso"         6   12.0110  3
atom    405     13  CT    "Barbiturate C6(R2)"         6   12.0110  4
atom    406      3  C     "Ester -COOR"                6   12.0110  3
atom    407      4  O     "Ester C=O"                  8   15.9990  1
atom    408     20  OS    "Ester CO-O-R"               8   15.9990  2
atom    409     13  CT    "Methyl Ester -OCH3"         6   12.0110  4
atom    410     46  HC    "Ester -OCH<"                1    1.0080  1
atom    411      3  C     "Benzoic Acid -COOH"         6   12.0110  3
atom    412      3  C     "Aryl Ester -COOR"           6   12.0110  3
atom    413     48  CA    "Phenyl Ester Cipso"         6   12.0110  3
atom    414     20  OS    "Phenyl Ester -OPh"          8   15.9990  2
atom    415     79  SY    "Sulfonamide -SO2N<"        16   32.0600  4
atom    416     23  OY    "Sulfonamide -SO2N<"         8   15.9990  1
atom    417     13  CT    "Sulfonamide CH3-S"          6   12.0110  4
atom    418     46  HC    "Sulfonamide CH3-S"          1    1.0080  1
atom    419     24  N     "Sulfonamide -SO2NH2"        7   14.0070  3
atom    420     45  H     "Sulfonamide -SO2NH2"        1    1.0080  1
atom    421     24  N     "Sulfonamide -SO2NHR"        7   14.0070  3
atom    422     45  H     "Sulfonamide -SO2NHR"        1    1.0080  1
atom    423     13  CT    "N-Me Sulfonamide CH3-"      6   12.0110  4
atom    424     46  HC    "N-Me Sulfonamide CH3-"      1    1.0080  1
atom    425     13  CT    "Sulfonamide N-CH2-R"        6   12.0110  4
atom    426     46  HC    "Sulfonamide N-CH2-R"        1    1.0080  1
atom    427     13  CT    "N-Et Sulfonamide CH3-"      6   12.0110  4
atom    428     46  HC    "N-Et Sulfonamide CH3-"      1    1.0080  1
atom    429     48  CA    "Aryl Sulfonamide C-SO2N"    6   12.0110  3
atom    430     48  CA    "Aryl Sulfoxide C-S=O"       6   12.0110  3
atom    431     13  CT    "Et Ester -OCH2R"            6   12.0110  4
atom    432     13  CT    "i-Pr Ester -OCHR2"          6   12.0110  4
atom    433     13  CT    "t-Bu Ester -OCR3"           6   12.0110  4
atom    434     79  SY    "Sulfone R-SO2-R"           16   32.0600  4
atom    435     23  OY    "Sulfone R-SO2-R"            8   15.9990  1
atom    436     22  SZ    "Alkyl Aryl Sulfoxide"      16   32.0600  3
atom    437     22  SZ    "Dialkyl Sulfoxide"         16   32.0600  3
atom    438     23  OY    "Sulfoxide R-SO-R"           8   15.9990  1
atom    439     13  CT    "Sulfoxide CH3-SO-R"         6   12.0110  4
atom    440     13  CT    "Sulfoxide -CH2-SO-R"        6   12.0110  4
atom    441     80  C*    "TRP CG"                     6   12.0110  3
atom    442     60  CB    "TRP CD"                     6   12.0110  3
atom    443     81  CN    "TRP CE"                     6   12.0110  3
atom    444     57  NA    "TRP NE, HID ND & HIE NE"    7   14.0070  3
atom    445     45  H     "TRP HNE & HID/HIE HN"       1    1.0080  1
atom    446     13  CT    "HIS CB"                     6   12.0110  4
atom    447     82  CR    "HID & HIE CE1"              6   12.0110  3
atom    448     83  CV    "HID CD2 & HIE CG"           6   12.0110  3
atom    449     84  CW    "HID CG & HIE CD2"           6   12.0110  3
atom    450     82  CR    "HIP CE1"                    6   12.0110  3
atom    451     85  CX    "HIP CG & CD2"               6   12.0110  3
atom    452     61  NB    "HID NE & HIE ND"            7   14.0070  2
atom    453     57  NA    "HIP ND & NE"                7   14.0070  3
atom    454     45  H     "HIP HND & HNE"              1    1.0080  1
atom    455     84  CW    "TRP CD1"                    6   12.0110  3
atom    456     13  CT    "i-Pr Benzene -CHMe2"        6   12.0110  4
atom    457     13  CT    "t-Bu Benzene -CMe3"         6   12.0110  4
atom    458     47  CM    "Vinyl Ether =CH-OR"         6   12.0110  3
atom    459     47  CM    "Vinyl Ether =CR-OR"         6   12.0110  3
atom    460     86  C!    "Biphenyl C1"                6   12.0110  3
atom    461     56  NC    "Pyridine N"                 7   14.0070  2
atom    462     48  CA    "Pyridine C1"                6   12.0110  3
atom    463     48  CA    "Pyridine C2"                6   12.0110  3
atom    464     48  CA    "Pyridine C3"                6   12.0110  3
atom    465     49  HA    "Pyridine H1"                1    1.0080  1
atom    466     49  HA    "Pyridine H2"                1    1.0080  1
atom    467     49  HA    "Pyridine H3"                1    1.0080  1
atom    468     56  NC    "Pyrazine N"                 7   14.0070  2
atom    469     48  CA    "Pyrazine CH"                6   12.0110  3
atom    470     49  HA    "Pyrazine CH"                1    1.0080  1
atom    471     56  NC    "Pyrimidine N"               7   14.0070  2
atom    472     59  CQ    "Pyrimidine C2"              6   12.0110  3
atom    473     48  CA    "Pyrimidine C4"              6   12.0110  3
atom    474     48  CA    "Pyrimidine C5"              6   12.0110  3
atom    475     49  HA    "Pyrimidine HC2"             1    1.0080  1
atom    476     49  HA    "Pyrimidine HC4"             1    1.0080  1
atom    477     49  HA    "Pyrimidine HC5"             1    1.0080  1
atom    478     56  NC    "Pyridazine N"               7   14.0070  2
atom    479     48  CA    "Pyridazine C3"              6   12.0110  3
atom    480     48  CA    "Pyridazine C4"              6   12.0110  3
atom    481     49  HA    "Pyridazine HC3"             1    1.0080  1
atom    482     49  HA    "Pyridazine HC4"             1    1.0080  1
atom    483     57  NA    "Pyrrole N"                  7   14.0070  3
atom    484     84  CW    "Pyrrole C2"                 6   12.0110  3
atom    485     87  CS    "Pyrrole C3"                 6   12.0110  3
atom    486     45  H     "Pyrrole HN"                 1    1.0080  1
atom    487     49  HA    "Pyrrole HC2"                1    1.0080  1
atom    488     49  HA    "Pyrrole HC3"                1    1.0080  1
atom    489     57  NA    "Pyrazole N1"                7   14.0070  3
atom    490     61  NB    "Pyrazole N2"                7   14.0070  2
atom    491     88  CU    "Pyrazole C3"                6   12.0110  3
atom    492     87  CS    "Pyrazole C4"                6   12.0110  3
atom    493     84  CW    "Pyrazole C5"                6   12.0110  3
atom    494     45  H     "Pyrazole HN1"               1    1.0080  1
atom    495     49  HA    "Pyrazole HC3"               1    1.0080  1
atom    496     49  HA    "Pyrazole HC4"               1    1.0080  1
atom    497     49  HA    "Pyrazole HC5"               1    1.0080  1
atom    498     57  NA    "Imidazole N1"               7   14.0070  3
atom    499     82  CR    "Imidazole C2"               6   12.0110  3
atom    500     61  NB    "Imidazole N3"               7   14.0070  2
atom    501     83  CV    "Imidazole C4"               6   12.0110  3
atom    502     84  CW    "Imidazole C5"               6   12.0110  3
atom    503     45  H     "Imidazole HN1"              1    1.0080  1
atom    504     49  HA    "Imidazole HC2"              1    1.0080  1
atom    505     49  HA    "Imidazole HC4"              1    1.0080  1
atom    506     49  HA    "Imidazole HC5"              1    1.0080  1
atom    507     20  OS    "Furan O"                    8   15.9990  2
atom    508     84  CW    "Furan C2"                   6   12.0110  3
atom    509     87  CS    "Furan C3"                   6   12.0110  3
atom    510     49  HA    "Furan HC2"                  1    1.0080  1
atom    511     49  HA    "Furan HC3"                  1    1.0080  1
atom    512     20  OS    "Oxazole O"                  8   15.9990  2
atom    513     82  CR    "Oxazole C2"                 6   12.0110  3
atom    514     61  NB    "Oxazole N"                  7   14.0070  2
atom    515     83  CV    "Oxazole C4"                 6   12.0110  3
atom    516     84  CW    "Oxazole C5"                 6   12.0110  3
atom    517     49  HA    "Oxazole HC2"                1    1.0080  1
atom    518     49  HA    "Oxazole HC4"                1    1.0080  1
atom    519     49  HA    "Oxazole HC5"                1    1.0080  1
atom    520     20  OS    "Isoxazole O"                8   15.9990  2
atom    521     61  NB    "Isoxazole N"                7   14.0070  2
atom    522     88  CU    "Isoxazole C3"               6   12.0110  3
atom    523     87  CS    "Isoxazole C4"               6   12.0110  3
atom    524     84  CW    "Isoxazole C5"               6   12.0110  3
atom    525     49  HA    "Isoxazole HC3"              1    1.0080  1
atom    526     49  HA    "Isoxazole HC4"              1    1.0080  1
atom    527     49  HA    "Isoxazole HC5"              1    1.0080  1
atom    528     57  NA    "Indole N1"                  7   14.0070  3
atom    529     84  CW    "Indole C2"                  6   12.0110  3
atom    530     87  CS    "Indole C3"                  6   12.0110  3
atom    531     48  CA    "Indole C4"                  6   12.0110  3
atom    532     48  CA    "Indole C5"                  6   12.0110  3
atom    533     48  CA    "Indole C6"                  6   12.0110  3
atom    534     48  CA    "Indole C7"                  6   12.0110  3
atom    535     81  CN    "Indole C8"                  6   12.0110  3
atom    536     60  CB    "Indole C9"                  6   12.0110  3
atom    537     45  H     "Indole HN1"                 1    1.0080  1
atom    538     49  HA    "Indole HC2"                 1    1.0080  1
atom    539     49  HA    "Indole HC3"                 1    1.0080  1
atom    540     49  HA    "Indole HC4"                 1    1.0080  1
atom    541     49  HA    "Indole HC5"                 1    1.0080  1
atom    542     49  HA    "Indole HC6"                 1    1.0080  1
atom    543     49  HA    "Indole HC7"                 1    1.0080  1
atom    544     56  NC    "Quinoline N1"               7   14.0070  2
atom    545     48  CA    "Quinoline C2"               6   12.0110  3
atom    546     48  CA    "Quinoline C3"               6   12.0110  3
atom    547     48  CA    "Quinoline C4"               6   12.0110  3
atom    548     48  CA    "Quinoline C5"               6   12.0110  3
atom    549     48  CA    "Quinoline C6"               6   12.0110  3
atom    550     48  CA    "Quinoline C7"               6   12.0110  3
atom    551     48  CA    "Quinoline C8"               6   12.0110  3
atom    552     48  CA    "Quinoline C9"               6   12.0110  3
atom    553     48  CA    "Quinoline C10"              6   12.0110  3
atom    554     49  HA    "Quinoline HC2"              1    1.0080  1
atom    555     49  HA    "Quinoline HC3"              1    1.0080  1
atom    556     49  HA    "Quinoline HC4"              1    1.0080  1
atom    557     49  HA    "Quinoline HC5"              1    1.0080  1
atom    558     49  HA    "Quinoline HC6"              1    1.0080  1
atom    559     49  HA    "Quinoline HC7"              1    1.0080  1
atom    560     49  HA    "Quinoline HC8"              1    1.0080  1
atom    561     56  NC    "Purine N1"                  7   14.0070  2
atom    562     59  CQ    "Purine C2"                  6   12.0110  3
atom    563     56  NC    "Purine N3"                  7   14.0070  2
atom    564     60  CB    "Purine C4"                  6   12.0110  3
atom    565     60  CB    "Purine C5"                  6   12.0110  3
atom    566     48  CA    "Purine C6"                  6   12.0110  3
atom    567     61  NB    "Purine N7"                  7   14.0070  2
atom    568     62  CK    "Purine C8"                  6   12.0110  3
atom    569     57  NA    "Purine N9"                  7   14.0070  3
atom    570     49  HA    "Purine HC2"                 1    1.0080  1
atom    571     49  HA    "Purine HC6"                 1    1.0080  1
atom    572     49  HA    "Purine HC8"                 1    1.0080  1
atom    573     45  H     "Purine HN9"                 1    1.0080  1
atom    574     16  S     "Thiazole S"                16   32.0600  2
atom    575     82  CR    "Thiazole C2"                6   12.0110  3
atom    576     61  NB    "Thiazole N"                 7   14.0070  2
atom    577     83  CV    "Thiazole C4"                6   12.0110  3
atom    578     84  CW    "Thiazole C5"                6   12.0110  3
atom    579     49  HA    "Thiazole HC2"               1    1.0080  1
atom    580     49  HA    "Thiazole HC4"               1    1.0080  1
atom    581     49  HA    "Thiazole HC5"               1    1.0080  1
atom    582     56  NC    "1,3,5-Triazine N"           7   14.0070  2
atom    583     59  CQ    "1,3,5-Triazine CH"          6   12.0110  3
atom    584     49  HA    "1,3,5-Triazine CH"          1    1.0080  1
atom    585     48  CA    "Serotonin C5-OH"            6   12.0110  3
atom    586     13  CT    "Serotonin CH2 on C3"        6   12.0110  4
atom    587     56  NC    "1,10-Phenanthroline N"      7   14.0070  2
atom    588     48  CA    "1,10-Phenanthroline C2"     6   12.0110  3
atom    589     48  CA    "1,10-Phenanthroline C3"     6   12.0110  3
atom    590     48  CA    "1,10-Phenanthroline C4"     6   12.0110  3
atom    591     48  CA    "1,10-Phenanthroline C12"    6   12.0110  3
atom    592     48  CA    "1,10-Phenanthroline C11"    6   12.0110  3
atom    593     48  CA    "1,10-Phenanthroline C5"     6   12.0110  3
atom    594     49  HA    "1,10-Phenanthroline HC2"    1    1.0080  1
atom    595     49  HA    "1,10-Phenanthroline HC3"    1    1.0080  1
atom    596     49  HA    "1,10-Phenanthroline HC4"    1    1.0080  1
atom    597     49  HA    "1,10-Phenanthroline HC5"    1    1.0080  1
atom    598     57  NA    "1-Methylimidazole N1"       7   14.0070  3
atom    599     82  CR    "1-Methylimidazole C2"       6   12.0110  3
atom    600     61  NB    "1-Methylimidazole N3"       7   14.0070  2
atom    601     83  CV    "1-Methylimidazole C4"       6   12.0110  3
atom    602     84  CW    "1-Methylimidazole C5"       6   12.0110  3
atom    603     13  CT    "1-Methylimidazole CH3-"     6   12.0110  4
atom    604     49  HA    "1-Methylimidazole HC2"      1    1.0080  1
atom    605     49  HA    "1-Methylimidazole HC4"      1    1.0080  1
atom    606     49  HA    "1-Methylimidazole HC5"      1    1.0080  1
atom    607     46  HC    "1-Methylimidazole CH3-"     1    1.0080  1
atom    608     13  CT    "1-Et Imidazole RCH2-"       6   12.0110  4
atom    609     13  CT    "1-iPr Imidazole R2CH-"      6   12.0110  4
atom    610     13  CT    "1-MeO-Me-Imidazole CH2"     6   12.0110  4
atom    611     13  CT    "2-Me Pyridine CH3"          6   12.0110  4
atom    612     13  CT    "2-Et Pyridine CH2"          6   12.0110  4
atom    613     13  CT    "3-Me Pyridazine CH3"        6   12.0110  4
atom    614     13  CT    "3-Et Pyridazine CH2"        6   12.0110  4
atom    615     13  CT    "4-Me Pyrimidine CH3"        6   12.0110  4
atom    616     13  CT    "4-Et Pyrimidine CH2"        6   12.0110  4
atom    617     13  CT    "2-Me Pyrazine CH3"          6   12.0110  4
atom    618     13  CT    "2-Et Pyrazine CH2"          6   12.0110  4
atom    619     13  CT    "2-Me Pyrrole CH3"           6   12.0110  4
atom    620     13  CT    "2-Et Pyrrole CH2"           6   12.0110  4
atom    621     13  CT    "2-Me Furan CH3"             6   12.0110  4
atom    622     13  CT    "2-Et Furan CH2"             6   12.0110  4
atom    623     15  SH    "6-Mercaptopurine SH"       16   32.0600  2
atom    624     17  HS    "6-Mercaptopurine SH"        1    1.0080  1
atom    625     48  CA    "6-Mercaptopurine C6"        6   12.0110  3
atom    626     89  C$    "Beta-Lactam N-C=O"          6   12.0110  3
atom    627     90  N$    "Beta-Lactam N-C=O"          7   14.0070  4
atom    628     91  CY    "Penicillin CH-N"            6   12.0110  4
atom    629     91  CY    "Penicillin CH-CO"           6   12.0110  4
atom    630     13  CT    "3-Me Indole CH3"            6   12.0110  4
atom    631     86  C!    "2-Phenyl Pyridine C2"       6   12.0110  3
atom    632     86  C!    "2-Phenyl Pyridine C2"      6   12.0110  3
atom    633     86  C!    "2-Phenyl Pyridine C3"       6   12.0110  3
atom    634     86  C!    "2-Phenyl Pyridine C3"      6   12.0110  3
atom    635     86  C!    "2-Phenyl Pyridine C4"       6   12.0110  3
atom    636     86  C!    "2-Phenyl Pyridine C4"      6   12.0110  3
atom    637     16  S     "Diphenyl Thioether S"      16   32.0600  2
atom    638     92  Ac    "Actinium Ion Ac+3"         89  227.0000  0
atom    639     93  Th    "Thorium Ion Th+4"          90  232.0380  0
atom    640     94  Am    "Americium Ion Am+3"        95  243.0000  0
atom    641     95  C+    "t-Butyl Cation C+"          6   12.0110  3
atom    642     13  CT    "t-Butyl Cation CH3-"        6   12.0110  4
atom    643     46  HC    "t-Butyl Cation CH3-"        1    1.0080  1
atom    644     96  La    "Lanthanum Ion La+3"        57  138.9060  0
atom    645     97  Nd    "Neodymium Ion Nd+3"        60  144.2400  0
atom    646     98  Eu    "Europium Ion Eu+3"         63  151.9600  0
atom    647     99  Gd    "Gadolinium Ion Gd+3"       64  157.2500  0
atom    648    100  Yb    "Ytterbium Ion Yb+3"        70  173.0400  0
atom    649     47  CM    "Cl..CH3..Cl- Sn2 TS"        6   12.0110  5
atom    650     21  Cl    "Cl..CH3..Cl- Sn2 TS"       17   35.4530  1
atom    651     46  HC    "Cl..CH3..Cl- Sn2 TS"        1    1.0080  1
atom    652     91  CY    "Cyclopropane -CH2-"         6   12.0110  4
atom    653     91  CY    "Cyclopropane -CHR-"         6   12.0110  4
atom    654     91  CY    "Cyclopropane -CR2-"         6   12.0110  4
atom    655     48  CA    "Cyclopentadienyl Anion"     6   12.0110  3
atom    656     49  HA    "Cyclopentadienyl Anion"     1    1.0080  1
atom    657     48  CA    "Cyclopentadienyl Radical"    6   12.0110  3
atom    658     49  HA    "Cyclopentadienyl Radical"    1    1.0080  1
atom    659     48  CA    "Fluorobenzene CF"           6   12.0110  3
atom    660      1  F     "Fluorobenzene CF"           9   18.9980  1
atom    661     48  CA    "Hexafluorobenzene CF"       6   12.0110  3
atom    662      1  F     "Hexafluorobenzene CF"       9   18.9980  1
atom    663     65  Br    "Bromide -CH2-Br (UA)"      35   79.9040  1
atom    664      2  C2    "Bromide -CH2-Br (UA)"       6   14.0270  0
atom    665     48  CA    "TrifluoroMeBenzene C-CF3"    6   12.0110  3
atom    666     13  CT    "TrifluoroMeBenzene CF3-"    6   12.0110  4
atom    667      1  F     "TrifluoroMeBenzene CF3-"    9   18.9980  1
atom    668     48  CA    "Difluorobenzene CF"         6   12.0110  3
atom    669      1  F     "Difluorobenzene CF"         9   18.9980  1
atom    670     48  CA    "Bromobenzene CBr"           6   12.0110  3
atom    671     65  Br    "Bromobenzene CBr"          35   79.9040  1
atom    672     48  CA    "Iodobenzene CI"             6   12.0110  3
atom    673     66  I     "Iodobenzene CI"            53  126.9050  1
atom    674     91  CY    "cProp/cBut Benzene C-Ar"    6   12.0110  4
atom    675     15  SH    "Thiophenol SH"             16   32.0600  2
atom    676     48  CA    "Thiophenol C-SH"            6   12.0110  3
atom    677     48  CA    "Benzamidine CG"             6   12.0110  3
atom    678     48  CA    "Benzamidine CD"             6   12.0110  3
atom    679     48  CA    "Benzamidine CE"             6   12.0110  3
atom    680     48  CA    "Benzamidine CZ"             6   12.0110  3
atom    681     49  HA    "Benzamidine HCD"            1    1.0080  1
atom    682     49  HA    "Benzamidine HCE"            1    1.0080  1
atom    683     48  CA    "Benzamidine C+"             6   12.0110  3
atom    684     55  N2    "Benzamidine -NH2"           7   14.0070  3
atom    685     45  H     "Benzamidine H1-N"           1    1.0080  1
atom    686     45  H     "Benzamidine H2-N"           1    1.0080  1
atom    687     49  HA    "Benzamidine HCG"            1    1.0080  1
atom    688     13  CT    "Neutral MeGdn CH3-"         6   12.0110  4
atom    689     13  CT    "Neutral ARG CD"             6   12.0110  4
atom    690    101  NY    "Neutral ARG NE"             7   14.0070  3
atom    691     56  NC    "Neutral ARG N1 (HN=C)"      7   14.0070  2
atom    692    101  NY    "Neutral ARG N2 (H2N-C)"     7   14.0070  3
atom    693     48  CA    "Neutral ARG CZ (>C=)"       6   12.0110  3
atom    694     18  NZ    "Alkyl Nitrile -CN"          7   14.0070  1
atom    695     19  CZ    "Alkyl Nitrile -CN"          6   12.0110  2
atom    696     13  CT    "Acetonitrile CH3-CN"        6   12.0110  4
atom    697     13  CT    "Alkyl Nitrile RCH2-CN"      6   12.0110  4
atom    698     13  CT    "Alkyl Nitrile R2CH-CN"      6   12.0110  4
atom    699     13  CT    "Alkyl Nitrile R3C-CN"       6   12.0110  4
atom    700     46  HC    "Alkyl Nitrile H-C-CN"       1    1.0080  1
atom    701    102  NO    "Nitroalkane -NO2"           7   14.0070  3
atom    702    103  ON    "Nitroalkane -NO2"           8   15.9990  1
atom    703     13  CT    "Nitromethane CH3-NO2"       6   12.0110  4
atom    704     46  HC    "Nitroalkane H-C-NO2"        1    1.0080  1
atom    705     13  CT    "Nitroalkane RCH2-NO2"       6   12.0110  4
atom    706     13  CT    "Nitroalkane R2CH-NO2"       6   12.0110  4
atom    707     13  CT    "Nitroalkane R3C-NO2"        6   12.0110  4
atom    708    102  NO    "Nitrobenzene -NO2"          7   14.0070  3
atom    709     48  CA    "Nitrobenzene C-NO2"         6   12.0110  3
atom    710     13  CT    "Benzonitrile -CH2-"         6   12.0110  0
atom    711     56  NC    "Neutral Benzamidine N"      7   14.0070  2
atom    712      4  O     "Propylene Carbonate C=O"    8   15.9990  1
atom    713      3  C     "Propylene Carbonate C=O"    6   12.0110  3
atom    714     20  OS    "Propylene Carbonate C-O"    8   15.9990  2
atom    715     13  CT    "Propylene Carbonate CH2"    6   12.0110  4
atom    716     13  CT    "Propylene Carbonate CH"     6   12.0110  4
atom    717     13  CT    "Propylene Carbonate CH3"    6   12.0110  4
atom    718     46  HC    "Propylene Carbonate CH2"    1    1.0080  1
atom    719     46  HC    "Propylene Carbonate CH"     1    1.0080  1
atom    720     46  HC    "Propylene Carbonate CH3"    1    1.0080  1
atom    721     20  OS    "GTP O-(POn)2"               8   15.9990  2
atom    722    104  P+    "Phosphonium R4P+"          15   30.9740  4
atom    723     13  CT    "Phosphonium CH3-PR3+"       6   12.0110  4
atom    724     13  CT    "Phosphonium RCH2-PR3+"      6   12.0110  4
atom    725     46  HC    "Phosphonium CH3-PR3+"       1    1.0080  1
atom    726     64  P     "Hexafluorophosphate Ion"   15   30.9740  6
atom    727      1  F     "Hexafluorophosphate Ion"    9   18.9980  1
atom    728     24  N     "Nitrate Ion NO3-"           7   14.0070  3
atom    729      4  O     "Nitrate Ion NO3-"           8   15.9990  1
atom    730     44  NT    "Amine RNH2"                 7   14.0070  3
atom    731     44  NT    "Amine R2NH"                 7   14.0070  3
atom    732     44  NT    "Amine R3N"                  7   14.0070  3
atom    733     13  CT    "Amine CH3-NH2"              6   12.0110  4
atom    734     13  CT    "Amine CH3-NHR"              6   12.0110  4
atom    735     13  CT    "Amine CH3-NR2"              6   12.0110  4
atom    736     13  CT    "Amine RCH2-NH2"             6   12.0110  4
atom    737     13  CT    "Amine RCH2-NHR"             6   12.0110  4
atom    738     13  CT    "Amine RCH2-NR2"             6   12.0110  4
atom    739     45  H     "Amine RNH2"                 1    1.0080  1
atom    740     45  H     "Amine R2NH"                 1    1.0080  1
atom    741     46  HC    "Amine H-C-N"                1    1.0080  1
atom    742     13  CT    "Amine R2CH-NH2"             6   12.0110  4
atom    743     13  CT    "Amine R3C-NH2"              6   12.0110  4
atom    744     13  CT    "Amine R2CH-NHR"             6   12.0110  4
atom    745     13  CT    "Amine R2CH-NR2"             6   12.0110  4
atom    746     48  CA    "Aniline C-NH2"              6   12.0110  3
atom    747     48  CA    "N-Me Aniline C-NHR"         6   12.0110  3
atom    748     48  CA    "N-DiMe Aniline C-NR2"       6   12.0110  3
atom    749     13  CT    "Benzyl Amine -CH2NH2"       6   12.0110  4
atom    750     13  CT    "Benzyl Amine -CHRNH2"       6   12.0110  4
atom    751     13  CT    "Benzyl Amine -CR2NH2"       6   12.0110  4
atom    752     13  CT    "Benzyl Ether -CH2OR"        6   12.0110  4
atom    753     13  CT    "Benzyl Sulfide -CH2SH"      6   12.0110  4
atom    754     13  CT    "Benzyl Amine -CH2NHR"       6   12.0110  4
atom    755     19  CZ    "Alkyne HCC-"                6   12.0110  2
atom    756     46  HC    "Alkyne HCC-"                1    1.0080  1
atom    757     19  CZ    "Alkyne RCCH R w/ 2/3 H"     6   12.0110  2
atom    758     19  CZ    "Alkyne RCCH R w/ 1 H"       6   12.0110  2
atom    759     19  CZ    "Alkyne RCCH R w/ O H/Ph"    6   12.0110  2
atom    760     46  HC    "Alkyne H-C-CC-"             1    1.0080  1
atom    761     51  CO    "A & G Sugar C1"            6   12.0110  4
atom    762     51  CO    "C Sugar C1"                6   12.0110  4
atom    763     51  CO    "U & T Sugar C1"            6   12.0110  4
atom    764      5  OH    "Sugar O5"                  8   15.9990  5
atom    765      7  HO    "Sugar H3 (-OH)"            1    1.0080  1
atom    766    105  N*    "A & G Nucleoside N9"        7   14.0070  3
atom    767    105  N*    "C Nucleoside N1"            7   14.0070  3
atom    768    105  N*    "U & T Nucleoside N1"        7   14.0070  3
atom    769     19  CZ    "Alkyne RCCR"                6   12.0110  2
atom    770     53  N3    "Ammonium R3NH+"             7   14.0070  4
atom    771     54  H3    "Ammonium R3NH+"             1    1.0080  1
atom    772     13  CT    "Ammonium CH3-NHR2+"         6   12.0110  4
atom    773     13  CT    "Ammonium RCH2-NHR2+"        6   12.0110  4
atom    774     13  CT    "Ammonium R2CH-NHR2+"        6   12.0110  4
atom    775     13  CT    "Ammonium R3C-NHR2+"         6   12.0110  4
atom    776     84  CW    "2-Phenyl Furan C2"          6   12.0110  3
atom    777     87  CS    "2-Phenyl Furan C3"          6   12.0110  3
atom    778     86  C!    "2-Phenyl Furan C2"         6   12.0110  3
atom    779     86  C!    "2-Phenyl Furan C3"         6   12.0110  3
atom    780     46  HC    "GLY Zwitterion HA"          1    1.0080  1
atom    781     13  CT    "GLY Zwitterion CA"          6   12.0110  4
atom    782      3  C     "GLY Zwitterion C"           6   12.0110  3
atom    783     53  N3    "GLY Zwitterion N"           7   14.0070  4
atom    784     52  O2    "GLY Zwitterion O"           8   15.9990  1
atom    785     54  H3    "GLY Zwitterion HN"          1    1.0080  1
atom    786      1  F     "Alkyl Fluoride C-F"         9   18.9980  1
atom    787     13  CT    "Alkyl Fluoride RCH2-F"      6   12.0110  4
atom    788     46  HC    "Alkyl Fluoride H-C-F"       1    1.0080  1
atom    789     13  CT    "Alkyl Fluoride R2CH-F"      6   12.0110  4
atom    790     13  CT    "Alkyl Fluoride R3C-F"       6   12.0110  4
atom    791     13  CT    "Perfluoroalkane CF3-"       6   12.0110  4
atom    792     13  CT    "Perfluoroalkane -CF2-"      6   12.0110  4
atom    793     13  CT    "Perfluoroalkane >CF-"       6   12.0110  4
atom    794     13  CT    "Tetrafluoromethane CF4"     6   12.0110  4
atom    795      1  F     "Perfluoroalkane C-F"        9   18.9980  1
atom    796     13  CT    "DifluoroMeBenzene -CHF2"    6   12.0110  4
atom    797     46  HC    "DifluoroMeBenzene -CHF2"    1    1.0080  1
atom    798     13  CT    "Fluoroacetate FCH2-COO-"    6   12.0110  4
atom    799     13  CT    "Chloroacetate ClCH2-COO-"    6   12.0110  4
atom    800     21  Cl    "Alkyl Chloride C-Cl"       17   35.4530  1
atom    801     13  CT    "Alkyl Chloride RCH2-Cl"     6   12.0110  4
atom    802     46  HC    "Alkyl Chloride H-C-Cl"      1    1.0080  1
atom    803     13  CT    "Alkyl Chloride R2CH-Cl"     6   12.0110  4
atom    804     13  CT    "Alkyl Chloride R3C-Cl"      6   12.0110  4
atom    805     65  Br    "Alkyl Bromide C-Br"        35   79.9040  1
atom    806     13  CT    "Alkyl Bromide RCH2-Br"      6   12.0110  4
atom    807     46  HC    "Alkyl Bromide H-C-Br"       1    1.0080  1
atom    808     13  CT    "Alkyl Bromide R2CH-Br"      6   12.0110  4
atom    809     13  CT    "Alkyl Bromide R3C-Br"       6   12.0110  4
atom    810      1  F     "Acyl Fluoride F-C=O"        9   18.9980  1
atom    811     21  Cl    "Acyl Chloride Cl-C=O"      17   35.4530  1
atom    812     65  Br    "Acyl Bromide Br-C=O"       35   79.9040  1
atom    813     48  CA    "Trifluoroanisole C-OCF3"    6   12.0110  3
atom    814     20  OS    "Trifluoroanisole -OCF3"     8   15.9990  2
atom    815     13  CT    "Trifluoroanisole -OCF3"     6   12.0110  4
atom    816      1  F     "Trifluoroanisole -OCF3"     9   18.9980  1
atom    817     24  N     "N-Me,N-PhAcetamide N"       7   14.0070  3
atom    818     48  CA    "N-Me,N-PhAcetamide Cipso"    6   12.0110  3
atom    819     13  CT    "Benzyl Amine -CH2NR2"       6   12.0110  4
atom    820      3  C     "Alkyl Hydroxamic Acid C"    6   12.0110  3
atom    821      3  C     "Aryl Hydroxamic Acid C"     6   12.0110  3
atom    822      4  O     "Hydroxamic Acid C=O"        8   15.9990  1
atom    823     24  N     "Hydroxamic Acid N"          7   14.0070  3
atom    824     45  H     "Hydroxamic Acid HN"         1    1.0080  1
atom    825      5  OH    "Hydroxamic Acid OH"         8   15.9990  2
atom    826      7  HO    "Hydroxamic Acid OH"         1    1.0080  1
atom    827     13  CT    "Benzyl Ether -CHROR"        6   12.0110  4
atom    828     13  CT    "Benzyl Ether -CR2OR"        6   12.0110  4
atom    829     86  C!    "3-Phenyl Pyrrole C3"        6   12.0110  3
atom    830     86  C!    "3-Phenyl Pyrrole C3"       6   12.0110  3
atom    831     86  C!    "4-Phenyl Imidazole C4"      6   12.0110  3
atom    832     86  C!    "4-Phenyl Imidazole C4"     6   12.0110  3
atom    833     48  CA    "Diphenylmethane Cipso"      6   12.0110  3
atom    834    106  Zn    "Zinc Ion Zn+2"             30   65.3800  0
atom    835     13  CT    "Alkyl Iodide RCH2-I"        6   12.0110  4
atom    836     13  CT    "Alkyl Iodide R2CH-I"        6   12.0110  4
atom    837     13  CT    "Alkyl Iodide R3C-I"         6   12.0110  4
atom    838     66  I     "Alkyl Iodide C-I"          53  126.9050  1
atom    839     46  HC    "Alkyl Iodide H-C-I"         1    1.0080  1
atom    840     24  N     "N-Ph Sulfonamide -NHPh"     7   14.0070  3
atom    841     48  CA    "N-Ph Sulfonamide Cipso"     6   12.0110  3
atom    842     48  CA    "Benzoate C-COO-"            6   12.0110  3
atom    843     24  N     "N-Phenyl Urea N"            7   14.0070  3
atom    844     48  CA    "N-Phenyl Urea Cipso"        6   12.0110  3
atom    845      3  C     "Tertiary Amide -CO-NR2"     6   12.0110  3
atom    846      4  O     "Tertiary Amide -CO-NR2"     8   15.9990  1
atom    847    107  NM    "Tertiary Amide -CO-NR2"     7   14.0070  3
atom    848     13  CT    "Tertiary Amide -NRCH3"      6   12.0110  4
atom    849     13  CT    "Tertiary Amide -NRCH2R"     6   12.0110  4
atom    850     13  CT    "Tertiary Amide -NRCHR2"     6   12.0110  4
atom    851     13  CT    "Tertiary Amide -NRCR3"      6   12.0110  4
atom    852     46  HC    "Tertiary Amide H-C-N"       1    1.0080  2
atom    853      3  C     "Tertiary Formamide C=O"     6   12.0110  3
atom    854      4  O     "Tertiary Formamide C=O"     8   15.9990  1
atom    855     46  HC    "Tertiary Formamide H-C=O"    1    1.0080  1
atom    856     13  CT    "B2-Peptide CA"              6   12.0110  4
atom    857     13  CT    "B3-Peptide CA Main/N-Ter"    6   12.0110  4
atom    858     13  CT    "B3-Pep CB GLY Main/C-Ter"    6   12.0110  4
atom    859     13  CT    "B3-Pep CB ALA Main/C-Ter"    6   12.0110  4
atom    860     13  CT    "B3-Pep CB PRO Main/C-Ter"    6   12.0110  4
atom    861     13  CT    "B3-Peptide CA C-Ter"        6   12.0110  4
atom    862     13  CT    "B3-Peptide CB ALA N-Ter"    6   12.0110  4
atom    863     13  CT    "B3-Peptide CB GLY N-Ter"    6   12.0110  4
atom    864     13  CT    "B3-Peptide CB PRO N-Ter"    6   12.0110  4
atom    865     13  CT    "B3-Peptide CE PRO N-Ter"    6   12.0110  4
atom    866    108  Si    "Alkyl Silane R4Si"         14   28.0860  4
atom    867    108  Si    "Alkyl Silane R3SiH"        14   28.0860  4
atom    868    108  Si    "Alkyl Silane R2SiH2"       14   28.0860  4
atom    869    108  Si    "Alkyl Silane RSiH3"        14   28.0860  4
atom    870     45  H     "Alkyl Silane H-C-Si"        1    1.0080  1
atom    871     13  CT    "Methyl Silane CH3-Si"       6   12.0110  4
atom    872     13  CT    "Alkyl Silane RCH2-Si"       6   12.0110  4
atom    873     13  CT    "Alkyl Silane R2CH-Si"       6   12.0110  4
atom    874     13  CT    "Alkyl Silane R3C-Si"        6   12.0110  4
atom    875      1  F     "Fluoride Ion (GBSA)"        9   18.9980  0
atom    876     21  Cl    "Chloride Ion (GBSA)"       17   35.4530  0
atom    877     65  Br    "Bromide Ion (GBSA)"        35   79.9040  0
atom    878     66  I     "Iodide Ion (GBSA)"         53  126.9050  0
atom    879     68  Li    "Lithium Ion (GBSA)"         3    6.9410  0
atom    880     69  Na    "Sodium Ion (GBSA)"         11   22.9900  0
atom    881     70  K     "Potassium Ion (GBSA)"      19   39.0980  0
atom    882     71  Rb    "Rubidium Ion (GBSA)"       37   85.4680  0
atom    883     72  Cs    "Cesium Ion (GBSA)"         55  132.9050  0
atom    884     73  Mg    "Magnesium Ion (GBSA)"      12   24.3050  0
atom    885     74  Ca    "Calcium Ion (GBSA)"        20   40.0800  0
atom    886     75  Sr    "Strontium Ion (GBSA)"      38   87.6200  0
atom    887     76  Ba    "Barium Ion (GBSA)"         56  137.3300  0
atom    888     13  CT    "Ammonium CH3-NR3+"          6   12.0110  4
atom    889     13  CT    "Ammonium RCH2-NR3+"         6   12.0110  4
atom    890     13  CT    "Ammonium R2CH-NR3+"         6   12.0110  4
atom    891     13  CT    "Ammonium R3C-NR3+"          6   12.0110  4
atom    892     46  HC    "Ammonium CH3-NR3+"          1    1.0080  1
atom    893     53  N3    "Anilinium Ar-NR3+"          7   14.0070  4
atom    894     48  CA    "Anilinium C-NR3+"           6   12.0110  3
atom    895     53  N3    "Anilinium Ar-NHR2+"         7   14.0070  4
atom    896     48  CA    "Anilinium C-NHR2+"          6   12.0110  3
atom    897    109  CP    "Triene R2-C= (mid C=C)"     6   12.0110  3
atom    898    109  CP    "Triene RH-C= (mid C=C)"     6   12.0110  3
atom    899     46  HC    "Allene/Ketene H-C=C=X"      1    1.0080  1
atom    900     47  CM    "Allene/Ketene H2C=C=X"      6   12.0110  3
atom    901     47  CM    "Allene/Ketene HRC=C=X"      6   12.0110  3
atom    902     47  CM    "Allene/Ketene R2C=C=X"      6   12.0110  3
atom    903    110  C:    "Allene =C="                 6   12.0110  2
atom    904    110  C:    "Ketene =C="                 6   12.0110  2
atom    905      4  O     "Ketene C=O"                 8   15.9990  1
atom    906     13  CT    "N-Me-HIS CB"                6   12.0110  4

biotype      1  N     "Glycine"    180
biotype      2  CA    "Glycine"    165
biotype      3  C     "Glycine"    177
biotype      4  HN    "Glycine"    183
biotype      5  O     "Glycine"    178
biotype      6  HA    "Glycine"     85
biotype      7  N     "Alanine"    180
biotype      8  CA    "Alanine"    166
biotype      9  C     "Alanine"    177
biotype     10  HN    "Alanine"    183
biotype     11  O     "Alanine"    178
biotype     12  HA    "Alanine"     85
biotype     13  CB    "Alanine"     80
biotype     14  HB    "Alanine"     85
biotype     15  N     "Valine"    180
biotype     16  CA    "Valine"    166
biotype     17  C     "Valine"    177
biotype     18  HN    "Valine"    183
biotype     19  O     "Valine"    178
biotype     20  HA    "Valine"     85
biotype     21  CB    "Valine"     82
biotype     22  HB    "Valine"     85
biotype     23  CG1   "Valine"     80
biotype     24  HG1   "Valine"     85
biotype     25  CG2   "Valine"     80
biotype     26  HG2   "Valine"     85
biotype     27  N     "Leucine"    180
biotype     28  CA    "Leucine"    166
biotype     29  C     "Leucine"    177
biotype     30  HN    "Leucine"    183
biotype     31  O     "Leucine"    178
biotype     32  HA    "Leucine"     85
biotype     33  CB    "Leucine"     81
biotype     34  HB    "Leucine"     85
biotype     35  CG    "Leucine"     82
biotype     36  HG    "Leucine"     85
biotype     37  CD1   "Leucine"     80
biotype     38  HD1   "Leucine"     85
biotype     39  CD2   "Leucine"     80
biotype     40  HD2   "Leucine"     85
biotype     41  N     "Isoleucine"    180
biotype     42  CA    "Isoleucine"    166
biotype     43  C     "Isoleucine"    177
biotype     44  HN    "Isoleucine"    183
biotype     45  O     "Isoleucine"    178
biotype     46  HA    "Isoleucine"     85
biotype     47  CB    "Isoleucine"     82
biotype     48  HB    "Isoleucine"     85
biotype     49  CG1   "Isoleucine"     81
biotype     50  HG1   "Isoleucine"     85
biotype     51  CG2   "Isoleucine"     80
biotype     52  HG2   "Isoleucine"     85
biotype     53  CD    "Isoleucine"     80
biotype     54  HD    "Isoleucine"     85
biotype     55  N     "Serine"    180
biotype     56  CA    "Serine"    166
biotype     57  C     "Serine"    177
biotype     58  HN    "Serine"    183
biotype     59  O     "Serine"    178
biotype     60  HA    "Serine"     85
biotype     61  CB    "Serine"     99
biotype     62  HB    "Serine"     85
biotype     63  OG    "Serine"     96
biotype     64  HG    "Serine"     97
biotype     65  N     "Threonine"    180
biotype     66  CA    "Threonine"    166
biotype     67  C     "Threonine"    177
biotype     68  HN    "Threonine"    183
biotype     69  O     "Threonine"    178
biotype     70  HA    "Threonine"     85
biotype     71  CB    "Threonine"    100
biotype     72  HB    "Threonine"     85
biotype     73  OG1   "Threonine"     96
biotype     74  HG1   "Threonine"     97
biotype     75  CG2   "Threonine"     80
biotype     76  HG2   "Threonine"     85
biotype     77  N     "Cysteine (SH)"    180
biotype     78  CA    "Cysteine (SH)"    166
biotype     79  C     "Cysteine (SH)"    177
biotype     80  HN    "Cysteine (SH)"    183
biotype     81  O     "Cysteine (SH)"    178
biotype     82  HA    "Cysteine (SH)"     85
biotype     83  CB    "Cysteine (SH)"    148
biotype     84  HB    "Cysteine (SH)"     85
biotype     85  SG    "Cysteine (SH)"    142
biotype     86  HG    "Cysteine (SH)"    146
biotype     87  N     "Cystine (SS)"    180
biotype     88  CA    "Cystine (SS)"    166
biotype     89  C     "Cystine (SS)"    177
biotype     90  HN    "Cystine (SS)"    183
biotype     91  O     "Cystine (SS)"    178
biotype     92  HA    "Cystine (SS)"     85
biotype     93  CB    "Cystine (SS)"    156
biotype     94  HB    "Cystine (SS)"     85
biotype     95  SG    "Cystine (SS)"    145
biotype     96  N     "Cysteine (S-)"     -1
biotype     97  CA    "Cysteine (S-)"     -1
biotype     98  C     "Cysteine (S-)"     -1
biotype     99  HN    "Cysteine (S-)"     -1
biotype    100  O     "Cysteine (S-)"     -1
biotype    101  HA    "Cysteine (S-)"     -1
biotype    102  CB    "Cysteine (S-)"     -1
biotype    103  HB    "Cysteine (S-)"     -1
biotype    104  SG    "Cysteine (S-)"     -1
biotype    105  N     "Proline"    181
biotype    106  CA    "Proline"    188
biotype    107  C     "Proline"    177
biotype    108  O     "Proline"    178
biotype    109  HA    "Proline"     85
biotype    110  CB    "Proline"     81
biotype    111  HB    "Proline"     85
biotype    112  CG    "Proline"     81
biotype    113  HG    "Proline"     85
biotype    114  CD    "Proline"    187
biotype    115  HD    "Proline"     85
biotype    116  N     "Phenylalanine"    180
biotype    117  CA    "Phenylalanine"    166
biotype    118  C     "Phenylalanine"    177
biotype    119  HN    "Phenylalanine"    183
biotype    120  O     "Phenylalanine"    178
biotype    121  HA    "Phenylalanine"     85
biotype    122  CB    "Phenylalanine"     94
biotype    123  HB    "Phenylalanine"     85
biotype    124  CG    "Phenylalanine"     90
biotype    125  CD    "Phenylalanine"     90
biotype    126  HD    "Phenylalanine"     91
biotype    127  CE    "Phenylalanine"     90
biotype    128  HE    "Phenylalanine"     91
biotype    129  CZ    "Phenylalanine"     90
biotype    130  HZ    "Phenylalanine"     91
biotype    131  N     "Tyrosine"    180
biotype    132  CA    "Tyrosine"    166
biotype    133  C     "Tyrosine"    177
biotype    134  HN    "Tyrosine"    183
biotype    135  O     "Tyrosine"    178
biotype    136  HA    "Tyrosine"     85
biotype    137  CB    "Tyrosine"     94
biotype    138  HB    "Tyrosine"     85
biotype    139  CG    "Tyrosine"     90
biotype    140  CD    "Tyrosine"     90
biotype    141  HD    "Tyrosine"     91
biotype    142  CE    "Tyrosine"     90
biotype    143  HE    "Tyrosine"     91
biotype    144  CZ    "Tyrosine"    108
biotype    145  OH    "Tyrosine"    109
biotype    146  HH    "Tyrosine"    110
biotype    147  N     "Tyrosine (O-)"     -1
biotype    148  CA    "Tyrosine (O-)"     -1
biotype    149  C     "Tyrosine (O-)"     -1
biotype    150  HN    "Tyrosine (O-)"     -1
biotype    151  O     "Tyrosine (O-)"     -1
biotype    152  HA    "Tyrosine (O-)"     -1
biotype    153  CB    "Tyrosine (O-)"     -1
biotype    154  HB    "Tyrosine (O-)"     -1
biotype    155  CG    "Tyrosine (O-)"     -1
biotype    156  CD    "Tyrosine (O-)"     -1
biotype    157  HD    "Tyrosine (O-)"     -1
biotype    158  CE    "Tyrosine (O-)"     -1
biotype    159  HE    "Tyrosine (O-)"     -1
biotype    160  CZ    "Tyrosine (O-)"     -1
biotype    161  OH    "Tyrosine (O-)"     -1
biotype    162  N     "Tryptophan"    180
biotype    163  CA    "Tryptophan"    166
biotype    164  C     "Tryptophan"    177
biotype    165  HN    "Tryptophan"    183
biotype    166  O     "Tryptophan"    178
biotype    167  HA    "Tryptophan"     85
biotype    168  CB    "Tryptophan"     81
biotype    169  HB    "Tryptophan"     85
biotype    170  CG    "Tryptophan"    441
biotype    171  CD1   "Tryptophan"    455
biotype    172  HD1   "Tryptophan"     91
biotype    173  CD2   "Tryptophan"    442
biotype    174  NE1   "Tryptophan"    444
biotype    175  HE1   "Tryptophan"    445
biotype    176  CE2   "Tryptophan"    443
biotype    177  CE3   "Tryptophan"     90
biotype    178  HE3   "Tryptophan"     91
biotype    179  CZ2   "Tryptophan"     90
biotype    180  HZ2   "Tryptophan"     91
biotype    181  CZ3   "Tryptophan"     90
biotype    182  HZ3   "Tryptophan"     91
biotype    183  CH2   "Tryptophan"     90
biotype    184  HH2   "Tryptophan"     91
biotype    185  N     "Histidine (+)"    180
biotype    186  CA    "Histidine (+)"    166
biotype    187  C     "Histidine (+)"    177
biotype    188  HN    "Histidine (+)"    183
biotype    189  O     "Histidine (+)"    178
biotype    190  HA    "Histidine (+)"     85
biotype    191  CB    "Histidine (+)"    446
biotype    192  HB    "Histidine (+)"     85
biotype    193  CG    "Histidine (+)"    451
biotype    194  ND1   "Histidine (+)"    453
biotype    195  HD1   "Histidine (+)"    454
biotype    196  CD2   "Histidine (+)"    451
biotype    197  HD2   "Histidine (+)"     91
biotype    198  CE1   "Histidine (+)"    450
biotype    199  HE1   "Histidine (+)"     91
biotype    200  NE2   "Histidine (+)"    453
biotype    201  HE2   "Histidine (+)"    454
biotype    202  N     "Histidine (HD)"    180
biotype    203  CA    "Histidine (HD)"    166
biotype    204  C     "Histidine (HD)"    177
biotype    205  HN    "Histidine (HD)"    183
biotype    206  O     "Histidine (HD)"    178
biotype    207  HA    "Histidine (HD)"     85
biotype    208  CB    "Histidine (HD)"    446
biotype    209  HB    "Histidine (HD)"     85
biotype    210  CG    "Histidine (HD)"    449
biotype    211  ND1   "Histidine (HD)"    444
biotype    212  HD1   "Histidine (HD)"    445
biotype    213  CD2   "Histidine (HD)"    448
biotype    214  HD2   "Histidine (HD)"     91
biotype    215  CE1   "Histidine (HD)"    447
biotype    216  HE1   "Histidine (HD)"     91
biotype    217  NE2   "Histidine (HD)"    452
biotype    218  N     "Histidine (HE)"    180
biotype    219  CA    "Histidine (HE)"    166
biotype    220  C     "Histidine (HE)"    177
biotype    221  HN    "Histidine (HE)"    183
biotype    222  O     "Histidine (HE)"    178
biotype    223  HA    "Histidine (HE)"     85
biotype    224  CB    "Histidine (HE)"    446
biotype    225  HB    "Histidine (HE)"     85
biotype    226  CG    "Histidine (HE)"    448
biotype    227  ND1   "Histidine (HE)"    452
biotype    228  CD2   "Histidine (HE)"    449
biotype    229  HD2   "Histidine (HE)"     91
biotype    230  CE1   "Histidine (HE)"    447
biotype    231  HE1   "Histidine (HE)"     91
biotype    232  NE2   "Histidine (HE)"    444
biotype    233  HE2   "Histidine (HE)"    445
biotype    234  N     "Aspartic Acid"    180
biotype    235  CA    "Aspartic Acid"    166
biotype    236  C     "Aspartic Acid"    177
biotype    237  HN    "Aspartic Acid"    183
biotype    238  O     "Aspartic Acid"    178
biotype    239  HA    "Aspartic Acid"     85
biotype    240  CB    "Aspartic Acid"    216
biotype    241  HB    "Aspartic Acid"     85
biotype    242  CG    "Aspartic Acid"    213
biotype    243  OD    "Aspartic Acid"    214
biotype    244  N     "Aspartic Acid (COOH)"     -1
biotype    245  CA    "Aspartic Acid (COOH)"     -1
biotype    246  C     "Aspartic Acid (COOH)"     -1
biotype    247  HN    "Aspartic Acid (COOH)"     -1
biotype    248  O     "Aspartic Acid (COOH)"     -1
biotype    249  HA    "Aspartic Acid (COOH)"     -1
biotype    250  CB    "Aspartic Acid (COOH)"     -1
biotype    251  HB    "Aspartic Acid (COOH)"     -1
biotype    252  CG    "Aspartic Acid (COOH)"     -1
biotype    253  OD1   "Aspartic Acid (COOH)"     -1
biotype    254  OD2   "Aspartic Acid (COOH)"     -1
biotype    255  HD2   "Aspartic Acid (COOH)"     -1
biotype    256  N     "Asparagine"    180
biotype    257  CA    "Asparagine"    166
biotype    258  C     "Asparagine"    177
biotype    259  HN    "Asparagine"    183
biotype    260  O     "Asparagine"    178
biotype    261  HA    "Asparagine"     85
biotype    262  CB    "Asparagine"     81
biotype    263  HB    "Asparagine"     85
biotype    264  CG    "Asparagine"    177
biotype    265  OD1   "Asparagine"    178
biotype    266  ND2   "Asparagine"    179
biotype    267  HD2   "Asparagine"    182
biotype    268  N     "Glutamic Acid"    180
biotype    269  CA    "Glutamic Acid"    166
biotype    270  C     "Glutamic Acid"    177
biotype    271  HN    "Glutamic Acid"    183
biotype    272  O     "Glutamic Acid"    178
biotype    273  HA    "Glutamic Acid"     85
biotype    274  CB    "Glutamic Acid"     81
biotype    275  HB    "Glutamic Acid"     85
biotype    276  CG    "Glutamic Acid"    216
biotype    277  HG    "Glutamic Acid"     85
biotype    278  CD    "Glutamic Acid"    213
biotype    279  OE    "Glutamic Acid"    214
biotype    280  N     "Glutamic Acid (COOH)"     -1
biotype    281  CA    "Glutamic Acid (COOH)"     -1
biotype    282  C     "Glutamic Acid (COOH)"     -1
biotype    283  HN    "Glutamic Acid (COOH)"     -1
biotype    284  O     "Glutamic Acid (COOH)"     -1
biotype    285  HA    "Glutamic Acid (COOH)"     -1
biotype    286  CB    "Glutamic Acid (COOH)"     -1
biotype    287  HB    "Glutamic Acid (COOH)"     -1
biotype    288  CG    "Glutamic Acid (COOH)"     -1
biotype    289  HG    "Glutamic Acid (COOH)"     -1
biotype    290  CD    "Glutamic Acid (COOH)"     -1
biotype    291  OE1   "Glutamic Acid (COOH)"     -1
biotype    292  OE2   "Glutamic Acid (COOH)"     -1
biotype    293  HE2   "Glutamic Acid (COOH)"     -1
biotype    294  N     "Glutamine"    180
biotype    295  CA    "Glutamine"    166
biotype    296  C     "Glutamine"    177
biotype    297  HN    "Glutamine"    183
biotype    298  O     "Glutamine"    178
biotype    299  HA    "Glutamine"     85
biotype    300  CB    "Glutamine"     81
biotype    301  HB    "Glutamine"     85
biotype    302  CG    "Glutamine"     81
biotype    303  HG    "Glutamine"     85
biotype    304  CD    "Glutamine"    177
biotype    305  OE1   "Glutamine"    178
biotype    306  NE2   "Glutamine"    179
biotype    307  HE2   "Glutamine"    182
biotype    308  N     "Methionine"    180
biotype    309  CA    "Methionine"    166
biotype    310  C     "Methionine"    177
biotype    311  HN    "Methionine"    183
biotype    312  O     "Methionine"    178
biotype    313  HA    "Methionine"     85
biotype    314  CB    "Methionine"     81
biotype    315  HB    "Methionine"     85
biotype    316  CG    "Methionine"    152
biotype    317  HG    "Methionine"     85
biotype    318  SD    "Methionine"    144
biotype    319  CE    "Methionine"    151
biotype    320  HE    "Methionine"     85
biotype    321  N     "Lysine"    180
biotype    322  CA    "Lysine"    166
biotype    323  C     "Lysine"    177
biotype    324  HN    "Lysine"    183
biotype    325  O     "Lysine"    178
biotype    326  HA    "Lysine"     85
biotype    327  CB    "Lysine"     81
biotype    328  HB    "Lysine"     85
biotype    329  CG    "Lysine"     81
biotype    330  HG    "Lysine"     85
biotype    331  CD    "Lysine"     81
biotype    332  HD    "Lysine"     85
biotype    333  CE    "Lysine"    235
biotype    334  HE    "Lysine"     85
biotype    335  NZ    "Lysine"    230
biotype    336  HZ    "Lysine"    233
biotype    337  N     "Lysine (NH2)"     -1
biotype    338  CA    "Lysine (NH2)"     -1
biotype    339  C     "Lysine (NH2)"     -1
biotype    340  HN    "Lysine (NH2)"     -1
biotype    341  O     "Lysine (NH2)"     -1
biotype    342  HA    "Lysine (NH2)"     -1
biotype    343  CB    "Lysine (NH2)"     -1
biotype    344  HB    "Lysine (NH2)"     -1
biotype    345  CG    "Lysine (NH2)"     -1
biotype    346  HG    "Lysine (NH2)"     -1
biotype    347  CD    "Lysine (NH2)"     -1
biotype    348  HD    "Lysine (NH2)"     -1
biotype    349  CE    "Lysine (NH2)"     -1
biotype    350  HE    "Lysine (NH2)"     -1
biotype    351  NZ    "Lysine (NH2)"     -1
biotype    352  HZ    "Lysine (NH2)"     -1
biotype    353  N     "Arginine"    180
biotype    354  CA    "Arginine"    166
biotype    355  C     "Arginine"    177
biotype    356  HN    "Arginine"    183
biotype    357  O     "Arginine"    178
biotype    358  HA    "Arginine"     85
biotype    359  CB    "Arginine"     81
biotype    360  HB    "Arginine"     85
biotype    361  CG    "Arginine"    251
biotype    362  HG    "Arginine"     85
biotype    363  CD    "Arginine"    250
biotype    364  HD    "Arginine"     85
biotype    365  NE    "Arginine"    246
biotype    366  HE    "Arginine"    247
biotype    367  CZ    "Arginine"    245
biotype    368  NH    "Arginine"    243
biotype    369  HH    "Arginine"    244
biotype    370  N     "Ornithine"    180
biotype    371  CA    "Ornithine"    166
biotype    372  C     "Ornithine"    177
biotype    373  HN    "Ornithine"    183
biotype    374  O     "Ornithine"    178
biotype    375  HA    "Ornithine"     85
biotype    376  CB    "Ornithine"     81
biotype    377  HB    "Ornithine"     85
biotype    378  CG    "Ornithine"     81
biotype    379  HG    "Ornithine"     85
biotype    380  CD    "Ornithine"    235
biotype    381  HD    "Ornithine"     85
biotype    382  NE    "Ornithine"    230
biotype    383  HE    "Ornithine"    233
biotype    384  N     "MethylAlanine (AIB)"    180
biotype    385  CA    "MethylAlanine (AIB)"    167
biotype    386  C     "MethylAlanine (AIB)"    177
biotype    387  HN    "MethylAlanine (AIB)"    183
biotype    388  O     "MethylAlanine (AIB)"    178
biotype    389  CB    "MethylAlanine (AIB)"     80
biotype    390  HB    "MethylAlanine (AIB)"     85
biotype    391  N     "Pyroglutamic Acid"    180
biotype    392  CA    "Pyroglutamic Acid"    166
biotype    393  C     "Pyroglutamic Acid"    177
biotype    394  HN    "Pyroglutamic Acid"    183
biotype    395  O     "Pyroglutamic Acid"    178
biotype    396  HA    "Pyroglutamic Acid"     85
biotype    397  CB    "Pyroglutamic Acid"     81
biotype    398  HB    "Pyroglutamic Acid"     85
biotype    399  CG    "Pyroglutamic Acid"    216
biotype    400  HG    "Pyroglutamic Acid"     85
biotype    401  CD    "Pyroglutamic Acid"    177
biotype    402  OE    "Pyroglutamic Acid"    178
biotype    403  N     "N-Terminal GLY"    230
biotype    404  CA    "N-Terminal GLY"    235
biotype    405  C     "N-Terminal GLY"    177
biotype    406  HN    "N-Terminal GLY"    233
biotype    407  O     "N-Terminal GLY"    178
biotype    408  HA    "N-Terminal GLY"     85
biotype    409  N     "N-Terminal ALA"    230
biotype    410  CA    "N-Terminal ALA"    236
biotype    411  C     "N-Terminal ALA"    177
biotype    412  HN    "N-Terminal ALA"    233
biotype    413  O     "N-Terminal ALA"    178
biotype    414  HA    "N-Terminal ALA"     85
biotype    415  N     "N-Terminal VAL"    230
biotype    416  CA    "N-Terminal VAL"    236
biotype    417  C     "N-Terminal VAL"    177
biotype    418  HN    "N-Terminal VAL"    233
biotype    419  O     "N-Terminal VAL"    178
biotype    420  HA    "N-Terminal VAL"     85
biotype    421  N     "N-Terminal LEU"    230
biotype    422  CA    "N-Terminal LEU"    236
biotype    423  C     "N-Terminal LEU"    177
biotype    424  HN    "N-Terminal LEU"    233
biotype    425  O     "N-Terminal LEU"    178
biotype    426  HA    "N-Terminal LEU"     85
biotype    427  N     "N-Terminal ILE"    230
biotype    428  CA    "N-Terminal ILE"    236
biotype    429  C     "N-Terminal ILE"    177
biotype    430  HN    "N-Terminal ILE"    233
biotype    431  O     "N-Terminal ILE"    178
biotype    432  HA    "N-Terminal ILE"     85
biotype    433  N     "N-Terminal SER"    230
biotype    434  CA    "N-Terminal SER"    236
biotype    435  C     "N-Terminal SER"    177
biotype    436  HN    "N-Terminal SER"    233
biotype    437  O     "N-Terminal SER"    178
biotype    438  HA    "N-Terminal SER"     85
biotype    439  N     "N-Terminal THR"    230
biotype    440  CA    "N-Terminal THR"    236
biotype    441  C     "N-Terminal THR"    177
biotype    442  HN    "N-Terminal THR"    233
biotype    443  O     "N-Terminal THR"    178
biotype    444  HA    "N-Terminal THR"     85
biotype    445  N     "N-Terminal CYS (SH)"    230
biotype    446  CA    "N-Terminal CYS (SH)"    236
biotype    447  C     "N-Terminal CYS (SH)"    177
biotype    448  HN    "N-Terminal CYS (SH)"    233
biotype    449  O     "N-Terminal CYS (SH)"    178
biotype    450  HA    "N-Terminal CYS (SH)"     85
biotype    451  N     "N-Terminal CYX (SS)"    230
biotype    452  CA    "N-Terminal CYX (SS)"    236
biotype    453  C     "N-Terminal CYX (SS)"    177
biotype    454  HN    "N-Terminal CYX (SS)"    233
biotype    455  O     "N-Terminal CYX (SS)"    178
biotype    456  HA    "N-Terminal CYX (SS)"     85
biotype    457  N     "N-Terminal CYD (S-)"     -1
biotype    458  CA    "N-Terminal CYD (S-)"     -1
biotype    459  C     "N-Terminal CYD (S-)"     -1
biotype    460  HN    "N-Terminal CYD (S-)"     -1
biotype    461  O     "N-Terminal CYD (S-)"     -1
biotype    462  HA    "N-Terminal CYD (S-)"     -1
biotype    463  N     "N-Terminal PRO"    252
biotype    464  CA    "N-Terminal PRO"    238
biotype    465  C     "N-Terminal PRO"    177
biotype    466  HN    "N-Terminal PRO"    253
biotype    467  O     "N-Terminal PRO"    178
biotype    468  HA    "N-Terminal PRO"     85
biotype    469  CD    "N-Terminal PRO"    239
biotype    470  HD    "N-Terminal PRO"     85
biotype    471  N     "N-Terminal PHE"    230
biotype    472  CA    "N-Terminal PHE"    236
biotype    473  C     "N-Terminal PHE"    177
biotype    474  HN    "N-Terminal PHE"    233
biotype    475  O     "N-Terminal PHE"    178
biotype    476  HA    "N-Terminal PHE"     85
biotype    477  N     "N-Terminal TYR"    230
biotype    478  CA    "N-Terminal TYR"    236
biotype    479  C     "N-Terminal TYR"    177
biotype    480  HN    "N-Terminal TYR"    233
biotype    481  O     "N-Terminal TYR"    178
biotype    482  HA    "N-Terminal TYR"     85
biotype    483  N     "N-Terminal TYD (O-)"     -1
biotype    484  CA    "N-Terminal TYD (O-)"     -1
biotype    485  C     "N-Terminal TYD (O-)"     -1
biotype    486  HN    "N-Terminal TYD (O-)"     -1
biotype    487  O     "N-Terminal TYD (O-)"     -1
biotype    488  HA    "N-Terminal TYD (O-)"     -1
biotype    489  N     "N-Terminal TRP"    230
biotype    490  CA    "N-Terminal TRP"    236
biotype    491  C     "N-Terminal TRP"    177
biotype    492  HN    "N-Terminal TRP"    233
biotype    493  O     "N-Terminal TRP"    178
biotype    494  HA    "N-Terminal TRP"     85
biotype    495  N     "N-Terminal HIS (+)"    230
biotype    496  CA    "N-Terminal HIS (+)"    236
biotype    497  C     "N-Terminal HIS (+)"    177
biotype    498  HN    "N-Terminal HIS (+)"    233
biotype    499  O     "N-Terminal HIS (+)"    178
biotype    500  HA    "N-Terminal HIS (+)"     85
biotype    501  N     "N-Terminal HIS (HD)"    230
biotype    502  CA    "N-Terminal HIS (HD)"    236
biotype    503  C     "N-Terminal HIS (HD)"    177
biotype    504  HN    "N-Terminal HIS (HD)"    233
biotype    505  O     "N-Terminal HIS (HD)"    178
biotype    506  HA    "N-Terminal HIS (HD)"     85
biotype    507  N     "N-Terminal HIS (HE)"    230
biotype    508  CA    "N-Terminal HIS (HE)"    236
biotype    509  C     "N-Terminal HIS (HE)"    177
biotype    510  HN    "N-Terminal HIS (HE)"    233
biotype    511  O     "N-Terminal HIS (HE)"    178
biotype    512  HA    "N-Terminal HIS (HE)"     85
biotype    513  N     "N-Terminal ASP"    230
biotype    514  CA    "N-Terminal ASP"    236
biotype    515  C     "N-Terminal ASP"    177
biotype    516  HN    "N-Terminal ASP"    233
biotype    517  O     "N-Terminal ASP"    178
biotype    518  HA    "N-Terminal ASP"     85
biotype    519  N     "N-Terminal ASH (COOH)"     -1
biotype    520  CA    "N-Terminal ASH (COOH)"     -1
biotype    521  C     "N-Terminal ASH (COOH)"     -1
biotype    522  HN    "N-Terminal ASH (COOH)"     -1
biotype    523  O     "N-Terminal ASH (COOH)"     -1
biotype    524  HA    "N-Terminal ASH (COOH)"     -1
biotype    525  N     "N-Terminal ASN"    230
biotype    526  CA    "N-Terminal ASN"    236
biotype    527  C     "N-Terminal ASN"    177
biotype    528  HN    "N-Terminal ASN"    233
biotype    529  O     "N-Terminal ASN"    178
biotype    530  HA    "N-Terminal ASN"     85
biotype    531  N     "N-Terminal GLU"    230
biotype    532  CA    "N-Terminal GLU"    236
biotype    533  C     "N-Terminal GLU"    177
biotype    534  HN    "N-Terminal GLU"    233
biotype    535  O     "N-Terminal GLU"    178
biotype    536  HA    "N-Terminal GLU"     85
biotype    537  N     "N-Terminal GLH (COOH)"     -1
biotype    538  CA    "N-Terminal GLH (COOH)"     -1
biotype    539  C     "N-Terminal GLH (COOH)"     -1
biotype    540  HN    "N-Terminal GLH (COOH)"     -1
biotype    541  O     "N-Terminal GLH (COOH)"     -1
biotype    542  HA    "N-Terminal GLH (COOH)"     -1
biotype    543  N     "N-Terminal GLN"    230
biotype    544  CA    "N-Terminal GLN"    236
biotype    545  C     "N-Terminal GLN"    177
biotype    546  HN    "N-Terminal GLN"    233
biotype    547  O     "N-Terminal GLN"    178
biotype    548  HA    "N-Terminal GLN"     85
biotype    549  N     "N-Terminal MET"    230
biotype    550  CA    "N-Terminal MET"    236
biotype    551  C     "N-Terminal MET"    177
biotype    552  HN    "N-Terminal MET"    233
biotype    553  O     "N-Terminal MET"    178
biotype    554  HA    "N-Terminal MET"     85
biotype    555  N     "N-Terminal LYS"    230
biotype    556  CA    "N-Terminal LYS"    236
biotype    557  C     "N-Terminal LYS"    177
biotype    558  HN    "N-Terminal LYS"    233
biotype    559  O     "N-Terminal LYS"    178
biotype    560  HA    "N-Terminal LYS"     85
biotype    561  N     "N-Terminal LYD (NH2)"     -1
biotype    562  CA    "N-Terminal LYD (NH2)"     -1
biotype    563  C     "N-Terminal LYD (NH2)"     -1
biotype    564  HN    "N-Terminal LYD (NH2)"     -1
biotype    565  O     "N-Terminal LYD (NH2)"     -1
biotype    566  HA    "N-Terminal LYD (NH2)"     -1
biotype    567  N     "N-Terminal ARG"    230
biotype    568  CA    "N-Terminal ARG"    236
biotype    569  C     "N-Terminal ARG"    177
biotype    570  HN    "N-Terminal ARG"    233
biotype    571  O     "N-Terminal ARG"    178
biotype    572  HA    "N-Terminal ARG"     85
biotype    573  N     "N-Terminal ORN"    230
biotype    574  CA    "N-Terminal ORN"    236
biotype    575  C     "N-Terminal ORN"    177
biotype    576  HN    "N-Terminal ORN"    233
biotype    577  O     "N-Terminal ORN"    178
biotype    578  HA    "N-Terminal ORN"     85
biotype    579  N     "N-Terminal AIB"    230
biotype    580  CA    "N-Terminal AIB"    237
biotype    581  C     "N-Terminal AIB"    177
biotype    582  HN    "N-Terminal AIB"    233
biotype    583  O     "N-Terminal AIB"    178
biotype    584  N     "C-Terminal GLY"    180
biotype    585  CA    "C-Terminal GLY"    226
biotype    586  C     "C-Terminal GLY"    213
biotype    587  HN    "C-Terminal GLY"    183
biotype    588  OXT   "C-Terminal GLY"    214
biotype    589  HA    "C-Terminal GLY"     85
biotype    590  N     "C-Terminal ALA"    180
biotype    591  CA    "C-Terminal ALA"    225
biotype    592  C     "C-Terminal ALA"    213
biotype    593  HN    "C-Terminal ALA"    183
biotype    594  OXT   "C-Terminal ALA"    214
biotype    595  HA    "C-Terminal ALA"     85
biotype    596  N     "C-Terminal VAL"    180
biotype    597  CA    "C-Terminal VAL"    225
biotype    598  C     "C-Terminal VAL"    213
biotype    599  HN    "C-Terminal VAL"    183
biotype    600  OXT   "C-Terminal VAL"    214
biotype    601  HA    "C-Terminal VAL"     85
biotype    602  N     "C-Terminal LEU"    180
biotype    603  CA    "C-Terminal LEU"    225
biotype    604  C     "C-Terminal LEU"    213
biotype    605  HN    "C-Terminal LEU"    183
biotype    606  OXT   "C-Terminal LEU"    214
biotype    607  HA    "C-Terminal LEU"     85
biotype    608  N     "C-Terminal ILE"    180
biotype    609  CA    "C-Terminal ILE"    225
biotype    610  C     "C-Terminal ILE"    213
biotype    611  HN    "C-Terminal ILE"    183
biotype    612  OXT   "C-Terminal ILE"    214
biotype    613  HA    "C-Terminal ILE"     85
biotype    614  N     "C-Terminal SER"    180
biotype    615  CA    "C-Terminal SER"    225
biotype    616  C     "C-Terminal SER"    213
biotype    617  HN    "C-Terminal SER"    183
biotype    618  OXT   "C-Terminal SER"    214
biotype    619  HA    "C-Terminal SER"     85
biotype    620  N     "C-Terminal THR"    180
biotype    621  CA    "C-Terminal THR"    225
biotype    622  C     "C-Terminal THR"    213
biotype    623  HN    "C-Terminal THR"    183
biotype    624  OXT   "C-Terminal THR"    214
biotype    625  HA    "C-Terminal THR"     85
biotype    626  N     "C-Terminal CYS (SH)"    180
biotype    627  CA    "C-Terminal CYS (SH)"    225
biotype    628  C     "C-Terminal CYS (SH)"    213
biotype    629  HN    "C-Terminal CYS (SH)"    183
biotype    630  OXT   "C-Terminal CYS (SH)"    214
biotype    631  HA    "C-Terminal CYS (SH)"     85
biotype    632  N     "C-Terminal CYX (SS)"    180
biotype    633  CA    "C-Terminal CYX (SS)"    225
biotype    634  C     "C-Terminal CYX (SS)"    213
biotype    635  HN    "C-Terminal CYX (SS)"    183
biotype    636  OXT   "C-Terminal CYX (SS)"    214
biotype    637  HA    "C-Terminal CYX (SS)"     85
biotype    638  N     "C-Terminal CYD (S-)"     -1
biotype    639  CA    "C-Terminal CYD (S-)"     -1
biotype    640  C     "C-Terminal CYD (S-)"     -1
biotype    641  HN    "C-Terminal CYD (S-)"     -1
biotype    642  OXT   "C-Terminal CYD (S-)"     -1
biotype    643  HA    "C-Terminal CYD (S-)"     -1
biotype    644  N     "C-Terminal PRO"    181
biotype    645  CA    "C-Terminal PRO"    228
biotype    646  C     "C-Terminal PRO"    213
biotype    647  OXT   "C-Terminal PRO"    214
biotype    648  HA    "C-Terminal PRO"     85
biotype    649  N     "C-Terminal PHE"    180
biotype    650  CA    "C-Terminal PHE"    225
biotype    651  C     "C-Terminal PHE"    213
biotype    652  HN    "C-Terminal PHE"    183
biotype    653  OXT   "C-Terminal PHE"    214
biotype    654  HA    "C-Terminal PHE"     85
biotype    655  N     "C-Terminal TYR"    180
biotype    656  CA    "C-Terminal TYR"    225
biotype    657  C     "C-Terminal TYR"    213
biotype    658  HN    "C-Terminal TYR"    183
biotype    659  OXT   "C-Terminal TYR"    214
biotype    660  HA    "C-Terminal TYR"     85
biotype    661  N     "C-Terminal TYD (O-)"     -1
biotype    662  CA    "C-Terminal TYD (O-)"     -1
biotype    663  C     "C-Terminal TYD (O-)"     -1
biotype    664  HN    "C-Terminal TYD (O-)"     -1
biotype    665  OXT   "C-Terminal TYD (O-)"     -1
biotype    666  HA    "C-Terminal TYD (O-)"     -1
biotype    667  N     "C-Terminal TRP"    180
biotype    668  CA    "C-Terminal TRP"    225
biotype    669  C     "C-Terminal TRP"    213
biotype    670  HN    "C-Terminal TRP"    183
biotype    671  OXT   "C-Terminal TRP"    214
biotype    672  HA    "C-Terminal TRP"     85
biotype    673  N     "C-Terminal HIS (+)"    180
biotype    674  CA    "C-Terminal HIS (+)"    225
biotype    675  C     "C-Terminal HIS (+)"    213
biotype    676  HN    "C-Terminal HIS (+)"    183
biotype    677  OXT   "C-Terminal HIS (+)"    214
biotype    678  HA    "C-Terminal HIS (+)"     85
biotype    679  N     "C-Terminal HIS (HD)"    180
biotype    680  CA    "C-Terminal HIS (HD)"    225
biotype    681  C     "C-Terminal HIS (HD)"    213
biotype    682  HN    "C-Terminal HIS (HD)"    183
biotype    683  OXT   "C-Terminal HIS (HD)"    214
biotype    684  HA    "C-Terminal HIS (HD)"     85
biotype    685  N     "C-Terminal HIS (HE)"    180
biotype    686  CA    "C-Terminal HIS (HE)"    225
biotype    687  C     "C-Terminal HIS (HE)"    213
biotype    688  HN    "C-Terminal HIS (HE)"    183
biotype    689  OXT   "C-Terminal HIS (HE)"    214
biotype    690  HA    "C-Terminal HIS (HE)"     85
biotype    691  N     "C-Terminal ASP"    180
biotype    692  CA    "C-Terminal ASP"    225
biotype    693  C     "C-Terminal ASP"    213
biotype    694  HN    "C-Terminal ASP"    183
biotype    695  OXT   "C-Terminal ASP"    214
biotype    696  HA    "C-Terminal ASP"     85
biotype    697  N     "C-Terminal ASH (COOH)"     -1
biotype    698  CA    "C-Terminal ASH (COOH)"     -1
biotype    699  C     "C-Terminal ASH (COOH)"     -1
biotype    700  HN    "C-Terminal ASH (COOH)"     -1
biotype    701  OXT   "C-Terminal ASH (COOH)"     -1
biotype    702  HA    "C-Terminal ASH (COOH)"     -1
biotype    703  N     "C-Terminal ASN"    180
biotype    704  CA    "C-Terminal ASN"    225
biotype    705  C     "C-Terminal ASN"    213
biotype    706  HN    "C-Terminal ASN"    183
biotype    707  OXT   "C-Terminal ASN"    214
biotype    708  HA    "C-Terminal ASN"     85
biotype    709  N     "C-Terminal GLU"    180
biotype    710  CA    "C-Terminal GLU"    225
biotype    711  C     "C-Terminal GLU"    213
biotype    712  HN    "C-Terminal GLU"    183
biotype    713  OXT   "C-Terminal GLU"    214
biotype    714  HA    "C-Terminal GLU"     85
biotype    715  N     "C-Terminal GLH (COOH)"     -1
biotype    716  CA    "C-Terminal GLH (COOH)"     -1
biotype    717  C     "C-Terminal GLH (COOH)"     -1
biotype    718  HN    "C-Terminal GLH (COOH)"     -1
biotype    719  OXT   "C-Terminal GLH (COOH)"     -1
biotype    720  HA    "C-Terminal GLH (COOH)"     -1
biotype    721  N     "C-Terminal GLN"    180
biotype    722  CA    "C-Terminal GLN"    225
biotype    723  C     "C-Terminal GLN"    213
biotype    724  HN    "C-Terminal GLN"    183
biotype    725  OXT   "C-Terminal GLN"    214
biotype    726  HA    "C-Terminal GLN"     85
biotype    727  N     "C-Terminal MET"    180
biotype    728  CA    "C-Terminal MET"    225
biotype    729  C     "C-Terminal MET"    213
biotype    730  HN    "C-Terminal MET"    183
biotype    731  OXT   "C-Terminal MET"    214
biotype    732  HA    "C-Terminal MET"     85
biotype    733  N     "C-Terminal LYS"    180
biotype    734  CA    "C-Terminal LYS"    225
biotype    735  C     "C-Terminal LYS"    213
biotype    736  HN    "C-Terminal LYS"    183
biotype    737  OXT   "C-Terminal LYS"    214
biotype    738  HA    "C-Terminal LYS"     85
biotype    739  N     "C-Terminal LYD (NH2)"     -1
biotype    740  CA    "C-Terminal LYD (NH2)"     -1
biotype    741  C     "C-Terminal LYD (NH2)"     -1
biotype    742  HN    "C-Terminal LYD (NH2)"     -1
biotype    743  OXT   "C-Terminal LYD (NH2)"     -1
biotype    744  HA    "C-Terminal LYD (NH2)"     -1
biotype    745  N     "C-Terminal ARG"    180
biotype    746  CA    "C-Terminal ARG"    225
biotype    747  C     "C-Terminal ARG"    213
biotype    748  HN    "C-Terminal ARG"    183
biotype    749  OXT   "C-Terminal ARG"    214
biotype    750  HA    "C-Terminal ARG"     85
biotype    751  N     "C-Terminal ORN"    180
biotype    752  CA    "C-Terminal ORN"    225
biotype    753  C     "C-Terminal ORN"    213
biotype    754  HN    "C-Terminal ORN"    183
biotype    755  OXT   "C-Terminal ORN"    214
biotype    756  HA    "C-Terminal ORN"     85
biotype    757  N     "C-Terminal AIB"    180
biotype    758  CA    "C-Terminal AIB"    227
biotype    759  C     "C-Terminal AIB"    213
biotype    760  HN    "C-Terminal AIB"    183
biotype    761  OXT   "C-Terminal AIB"    214
biotype    762  N     "Deprotonated N-Terminus"     -1
biotype    763  H     "Deprotonated N-Terminus"     -1
biotype    764  C     "Formyl N-Terminus"    177
biotype    765  H     "Formyl N-Terminus"    221
biotype    766  O     "Formyl N-Terminus"    178
biotype    767  CH3   "Acetyl N-Terminus"     80
biotype    768  H     "Acetyl N-Terminus"     85
biotype    769  C     "Acetyl N-Terminus"    177
biotype    770  O     "Acetyl N-Terminus"    178
biotype    771  C     "Protonated C-Terminus"     -1
biotype    772  O     "Protonated C-Terminus"     -1
biotype    773  OH    "Protonated C-Terminus"     -1
biotype    774  HO    "Protonated C-Terminus"     -1
biotype    775  N     "Amide C-Terminus"    179
biotype    776  HN    "Amide C-Terminus"    182
biotype    777  N     "N-MeAmide C-Terminus"    180
biotype    778  HN    "N-MeAmide C-Terminus"    183
biotype    779  C     "N-MeAmide C-Terminus"    184
biotype    780  H     "N-MeAmide C-Terminus"     85
biotype   2001  O     "Water"     63
biotype   2002  H     "Water"     64
biotype   2003  EP    "Water"      0
biotype   2004  LI    "Lithium Ion"    348
biotype   2005  NA    "Sodium Ion"    349
biotype   2006  K     "Potassium Ion"    350
biotype   2007  RB    "Rubidium Ion"    351
biotype   2008  CS    "Cesium Ion"    352
biotype   2009  MG    "Magnesium Ion"    353
biotype   2010  CA    "Calcium Ion"    354
biotype   2011  SR    "Strontium Ion"    355
biotype   2012  BA    "Barium Ion"    356
biotype   2013  F     "Fluoride Ion"    343
biotype   2014  CL    "Chloride Ion"    344
biotype   2015  BR    "Bromide Ion"    345
biotype   2016  I     "Iodide Ion"    346
biotype   2017  ZN    "Zinc Ion"    834

bond      1      2   367.00   1.3800
bond      1      3   420.00   1.3570
bond      1     13   367.00   1.3600
bond      1     19   450.00   1.2790
bond      1     25   300.00   0.3000
bond      1     47   420.00   1.3400
bond      1     48   420.00   1.3540
bond      1     82   420.00   1.3540
bond      1     83   420.00   1.3540
bond      1     84   420.00   1.3540
bond      1     87   420.00   1.3540
bond      1     88   420.00   1.3540
bond      1    108   461.00   1.5700
bond      2      2   260.00   1.5260
bond      2      3   317.00   1.5220
bond      2      5   386.00   1.4250
bond      2      6   260.00   1.5260
bond      2     10   260.00   1.5260
bond      2     11   317.00   1.5000
bond      2     12   317.00   1.5100
bond      2     13   260.00   1.5260
bond      2     14   317.00   1.5000
bond      2     15   222.00   1.8100
bond      2     16   222.00   1.8100
bond      2     20   320.00   1.4250
bond      2     24   337.00   1.4490
bond      2     44   382.00   1.4480
bond      2     48   317.00   1.5100
bond      2     51   260.00   1.5260
bond      2     53   367.00   1.4710
bond      2     55   337.00   1.4630
bond      2     80   317.00   1.4950
bond      3      3   350.00   1.5100
bond      3      4   570.00   1.2290
bond      3      5   450.00   1.3640
bond      3      6   317.00   1.5220
bond      3     10   317.00   1.5220
bond      3     12   469.00   1.4000
bond      3     13   317.00   1.5220
bond      3     19   400.00   1.4440
bond      3     20   214.00   1.3270
bond      3     21   300.00   1.7900
bond      3     24   490.00   1.3350
bond      3     44   317.00   1.5220
bond      3     46   340.00   1.0900
bond      3     47   410.00   1.4440
bond      3     48   400.00   1.4900
bond      3     50   385.00   1.4600
bond      3     52   656.00   1.2500
bond      3     56   457.00   1.3580
bond      3     57   418.00   1.3880
bond      3     60   447.00   1.4190
bond      3     65   300.00   1.9800
bond      3     84   400.00   1.4900
bond      3     86   385.00   1.4600
bond      3    105   424.00   1.3830
bond      3    107   490.00   1.3350
bond      4     25   553.00   0.3000
bond      4     64   525.00   1.4800
bond      4     89   570.00   1.2290
bond      4    110   700.00   1.1710
bond      5      6   386.00   1.4250
bond      5      7   553.00   0.9450
bond      5     10   386.00   1.4250
bond      5     13   320.00   1.4100
bond      5     20   250.00   1.4700
bond      5     24   400.00   1.3800
bond      5     25   340.00   0.3000
bond      5     44   320.00   1.4500
bond      5     47   450.00   1.3700
bond      5     48   450.00   1.3640
bond      5     51   320.00   1.3800
bond      5     64   230.00   1.6100
bond      5     79   450.00   1.6700
bond      5    106    94.00   1.8000
bond      5    108   374.00   1.6400
bond      6      6   260.00   1.5260
bond      6     10   260.00   1.5260
bond      6     11   317.00   1.5000
bond      6     13   260.00   1.5260
bond      6     14   317.00   1.5000
bond      6     15   222.00   1.8100
bond      6     16   222.00   1.8100
bond      6     20   320.00   1.4250
bond      6     24   337.00   1.4490
bond      6     44   382.00   1.4480
bond      6     47   317.00   1.5100
bond      6     51   260.00   1.5260
bond      6     53   367.00   1.4710
bond      6     55   337.00   1.4630
bond      6     79   222.00   1.8100
bond      6    105   337.00   1.4750
bond      7     20   553.00   0.9450
bond      7     25   340.00   0.1000
bond      9      9   530.00   1.3400
bond      9     11   530.00   1.3400
bond      9     14   530.00   1.3400
bond     10     10   260.00   1.5260
bond     10     11   317.00   1.5000
bond     10     14   317.00   1.5000
bond     10     20   320.00   1.4250
bond     10     24   337.00   1.4490
bond     10     44   382.00   1.4480
bond     10    105   337.00   1.4750
bond     11     11   530.00   1.3400
bond     11     13   317.00   1.5000
bond     11     14   530.00   1.3400
bond     11     79   222.00   1.7600
bond     12     12   469.00   1.4000
bond     12     48   469.00   1.4000
bond     12     60   469.00   1.4000
bond     12     81   469.00   1.4000
bond     13     13   268.00   1.5290
bond     13     14   317.00   1.5000
bond     13     15   222.00   1.8100
bond     13     16   222.00   1.8100
bond     13     18   390.00   1.4300
bond     13     19   390.00   1.4700
bond     13     20   320.00   1.4100
bond     13     21   245.00   1.7810
bond     13     22   340.00   1.7900
bond     13     24   337.00   1.4490
bond     13     25   340.00   0.3000
bond     13     44   382.00   1.4480
bond     13     46   340.00   1.0900
bond     13     47   317.00   1.5100
bond     13     48   317.00   1.5100
bond     13     50   317.00   1.5100
bond     13     51   268.00   1.5290
bond     13     53   367.00   1.4710
bond     13     55   337.00   1.4630
bond     13     56   337.00   1.4490
bond     13     57   337.00   1.4750
bond     13     60   317.00   1.5100
bond     13     64   212.00   1.8430
bond     13     65   245.00   1.9450
bond     13     66   200.00   2.1900
bond     13     79   340.00   1.7700
bond     13     80   317.00   1.4950
bond     13     83   317.00   1.5040
bond     13     84   317.00   1.5040
bond     13     85   317.00   1.5040
bond     13     87   317.00   1.4950
bond     13     90   337.00   1.4490
bond     13     91   280.00   1.5100
bond     13     95   532.80   1.4600
bond     13    101   382.00   1.4480
bond     13    102   375.00   1.4900
bond     13    104   212.00   1.8200
bond     13    105   337.00   1.4750
bond     13    107   337.00   1.4490
bond     13    108   187.00   1.8600
bond     13    109   317.00   1.5100
bond     14     14   530.00   1.3400
bond     15     17   274.00   1.3360
bond     15     48   250.00   1.7400
bond     16     16   166.00   2.0380
bond     16     19   300.00   1.6850
bond     16     24   250.00   1.7300
bond     16     25   340.00   0.5000
bond     16     47   250.00   1.7600
bond     16     48   250.00   1.7600
bond     16     61   250.00   1.7300
bond     16     82   250.00   1.7600
bond     16     84   250.00   1.7400
bond     16     91   222.00   1.8100
bond     16    108   144.00   2.1500
bond     17     25   340.00   0.1000
bond     18     18   550.00   1.1200
bond     18     19   650.00   1.1570
bond     18     48   400.00   1.4100
bond     18     56   550.00   1.2400
bond     19     19  1150.00   1.2100
bond     19     21   330.00   1.6370
bond     19     46   420.00   1.0800
bond     19     47   400.00   1.4260
bond     19     48   400.00   1.4510
bond     19     50   400.00   1.4260
bond     19     65   330.00   1.7840
bond     19     88   400.00   1.4510
bond     19     91   400.00   1.4510
bond     20     20   250.00   1.4700
bond     20     21   200.00   1.6900
bond     20     24   320.00   1.4500
bond     20     25   340.00   0.3000
bond     20     44   320.00   1.4500
bond     20     47   450.00   1.3700
bond     20     48   450.00   1.3640
bond     20     51   320.00   1.3800
bond     20     60   340.00   1.3600
bond     20     61   462.00   1.3990
bond     20     64   230.00   1.6100
bond     20     82   462.00   1.3570
bond     20     84   340.00   1.3600
bond     20    108   374.00   1.6400
bond     21     25   300.00   0.3000
bond     21     47   300.00   1.7250
bond     21     48   300.00   1.7250
bond     21     82   300.00   1.7250
bond     21     83   300.00   1.7250
bond     21     84   300.00   1.7250
bond     21     87   300.00   1.7250
bond     21     88   300.00   1.7250
bond     21    108   223.00   2.0200
bond     22     23   700.00   1.5300
bond     22     25   340.00   0.5000
bond     23     25   340.00   0.3000
bond     23     79   700.00   1.4400
bond     24     25   367.00   0.3000
bond     24     45   434.00   1.0100
bond     24     48   427.00   1.3810
bond     24     59   427.00   1.3810
bond     24     79   434.00   1.6700
bond     24     84   427.00   1.3810
bond     24     88   427.00   1.3810
bond     24     91   337.00   1.4490
bond     24    103   500.00   1.2700
bond     24    106    40.00   2.0500
bond     25     25   340.00   0.3000
bond     25     44   340.00   0.3000
bond     25     45   340.00   0.1000
bond     25     46   340.00   0.3000
bond     25     47   340.00   0.3000
bond     25     48   367.00   0.3000
bond     25     49   340.00   0.3000
bond     25     53   340.00   0.3000
bond     25     56   367.00   0.3000
bond     25     61   367.00   0.3000
bond     25     65   300.00   0.3000
bond     25    103   340.00   0.1000
bond     31     32   600.00   0.9572
bond     31     33   900.00   0.1500
bond     31    106    40.00   2.0500
bond     34     35   529.60   0.9572
bond     36     37   600.00   0.9572
bond     36     38   900.00   0.1750
bond     39     40   600.00   0.9572
bond     39     41   900.00   0.7000
bond     42     43   600.00   1.0000
bond     44     44   350.00   1.4450
bond     44     45   434.00   1.0100
bond     44     48   481.00   1.3400
bond     44     79   340.00   1.7700
bond     44     91   382.00   1.4480
bond     44    108   266.00   1.7400
bond     45     53   434.00   1.0100
bond     45     55   434.00   1.0100
bond     45     56   434.00   1.0100
bond     45     57   434.00   1.0100
bond     45    101   434.00   1.0100
bond     45    105   434.00   1.0100
bond     45    108   166.00   1.4800
bond     46     47   340.00   1.0800
bond     46     50   340.00   1.0800
bond     46     51   340.00   1.0900
bond     46     80   340.00   1.0800
bond     46     91   340.00   1.0880
bond     46     95   532.80   1.0840
bond     46    108   166.00   1.4800
bond     46    109   340.00   1.0800
bond     47     47   549.00   1.3400
bond     47     48   427.00   1.4330
bond     47     50   549.00   1.3400
bond     47     57   448.00   1.3650
bond     47     58   367.00   1.0800
bond     47     65   300.00   1.9000
bond     47     66   250.00   2.0800
bond     47     86   385.00   1.4600
bond     47     91   317.00   1.5100
bond     47    105   448.00   1.3650
bond     47    110   700.00   1.3050
bond     48     48   469.00   1.4000
bond     48     49   367.00   1.0800
bond     48     50   427.00   1.4330
bond     48     53   400.00   1.4500
bond     48     55   481.00   1.3400
bond     48     56   483.00   1.3390
bond     48     57   427.00   1.3810
bond     48     60   469.00   1.4040
bond     48     61   414.00   1.3910
bond     48     64   220.00   1.7800
bond     48     65   300.00   1.8700
bond     48     66   250.00   2.0800
bond     48     79   340.00   1.7700
bond     48     81   469.00   1.4000
bond     48     84   546.00   1.3670
bond     48     86   469.00   1.4000
bond     48     88   469.00   1.4210
bond     48     91   317.00   1.4900
bond     48    101   382.00   1.3850
bond     48    102   400.00   1.4600
bond     48    109   427.00   1.4330
bond     49     59   367.00   1.0800
bond     49     62   340.00   1.0800
bond     49     82   367.00   1.0800
bond     49     83   367.00   1.0800
bond     49     84   367.00   1.0800
bond     49     85   367.00   1.0800
bond     49     87   367.00   1.0800
bond     49     88   367.00   1.0800
bond     50     50   385.00   1.4600
bond     50     56   457.00   1.2900
bond     50     84   549.00   1.3650
bond     50    109   385.00   1.4600
bond     51    105   337.00   1.4750
bond     52     64   525.00   1.4800
bond     53     54   434.00   1.0100
bond     54     55   434.00   1.0100
bond     55     59   481.00   1.3400
bond     55     82   481.00   1.3400
bond     56     56   500.00   1.3200
bond     56     59   502.00   1.3240
bond     56     60   461.00   1.3540
bond     56     82   461.00   1.3540
bond     56     86   483.00   1.3390
bond     56    103   550.00   1.2100
bond     56    109   457.00   1.2900
bond     57     60   436.00   1.3740
bond     57     61   400.00   1.3490
bond     57     62   440.00   1.3710
bond     57     81   428.00   1.3800
bond     57     82   477.00   1.3430
bond     57     84   427.00   1.3810
bond     57     85   427.00   1.3810
bond     57     86   385.00   1.4400
bond     58     83   367.00   1.0800
bond     58     84   367.00   1.0800
bond     59     63   367.00   1.0800
bond     60     60   520.00   1.3700
bond     60     61   414.00   1.3910
bond     60     80   388.00   1.4590
bond     60     81   447.00   1.4190
bond     60     87   469.00   1.4240
bond     60    105   436.00   1.3740
bond     61     61   400.00   1.2800
bond     61     62   529.00   1.3040
bond     61     82   488.00   1.3350
bond     61     83   410.00   1.3940
bond     61     84   410.00   1.3940
bond     61     88   410.00   1.3200
bond     62     63   367.00   1.0800
bond     62    105   440.00   1.3710
bond     63     82   367.00   1.0800
bond     64    108   108.00   2.2500
bond     65     82   300.00   1.8700
bond     65     83   300.00   1.8700
bond     65     84   300.00   1.8700
bond     65     87   300.00   1.8700
bond     65     88   300.00   1.8700
bond     65    108   151.00   2.1900
bond     66     82   250.00   2.0800
bond     66     83   250.00   2.0800
bond     66     84   250.00   2.0800
bond     66     87   250.00   2.0800
bond     66     88   250.00   2.0800
bond     66    108   108.00   2.4400
bond     77     78   500.00   1.8000
bond     80     84   546.00   1.3520
bond     82     86   385.00   1.4600
bond     82     87   520.00   1.3700
bond     83     84   520.00   1.3700
bond     83     86   385.00   1.4600
bond     84     84   512.00   1.3750
bond     84     86   385.00   1.4600
bond     84     87   546.00   1.3670
bond     84     88   520.00   1.3700
bond     85     85   520.00   1.3700
bond     86     86   385.00   1.4600
bond     86     87   385.00   1.4600
bond     86     88   385.00   1.4600
bond     87     87   469.00   1.4240
bond     87     88   469.00   1.4240
bond     89     90   490.00   1.3350
bond     89     91   317.00   1.5220
bond     90     91   337.00   1.4490
bond     91     91   260.00   1.5200
bond    102    103   550.00   1.2250
bond    108    108    94.00   2.3200
bond    109    109   549.00   1.3450

charge      1  -0.22000
charge      2   0.22000
charge      3   0.55000
charge      4  -0.50000
charge      5  -0.58000
charge      6   0.08000
charge      7   0.45000
charge      8   0.00000
charge      9   0.00000
charge     10   0.00000
charge     11   0.00000
charge     12   0.00000
charge     13   0.00000
charge     14   0.00000
charge     15   0.00000
charge     16   0.00000
charge     17   0.00000
charge     18   0.00000
charge     19   0.00000
charge     20  -0.70000
charge     21   0.43500
charge     22   0.26500
charge     23   0.26500
charge     24  -0.47000
charge     25  -0.45000
charge     26  -0.47000
charge     27  -0.30000
charge     28   0.23500
charge     29   0.27000
charge     30   0.18000
charge     31   0.18000
charge     32   0.23500
charge     33   0.23500
charge     34   0.30000
charge     35   0.30000
charge     36  -0.43000
charge     37   0.28000
charge     38   0.15000
charge     39   0.26500
charge     40   0.26500
charge     41  -0.50000
charge     42   0.25000
charge     43   0.25000
charge     44   0.50000
charge     45  -0.25000
charge     46   0.42000
charge     47  -0.14000
charge     48   0.24800
charge     49  -0.06200
charge     50   0.13900
charge     51  -0.45900
charge     52   0.16000
charge     53  -0.50000
charge     54  -0.57000
charge     55   0.50000
charge     56   0.28500
charge     57   0.00000
charge     58   0.00000
charge     59   0.00000
charge     60   0.00000
charge     61   0.00000
charge     62   0.00000
charge     63  -0.83400
charge     64   0.41700
charge     65   0.00000
charge     66   0.52000
charge     67  -1.04000
charge     68  -0.82200
charge     69   0.41100
charge     70   0.00000
charge     71   0.51100
charge     72  -1.02200
charge     73   0.00000
charge     74   0.24100
charge     75  -0.24100
charge     76  -0.82000
charge     77   0.41000
charge     78  -1.02000
charge     79   0.34000
charge     80  -0.18000
charge     81  -0.12000
charge     82  -0.06000
charge     83  -0.24000
charge     84   0.00000
charge     85   0.06000
charge     86   0.00000
charge     87  -0.11500
charge     88  -0.23000
charge     89   0.11500
charge     90  -0.11500
charge     91   0.11500
charge     92   0.00000
charge     93  -0.06500
charge     94  -0.00500
charge     95  -0.11500
charge     96  -0.68300
charge     97   0.41800
charge     98   0.04000
charge     99   0.14500
charge    100   0.20500
charge    101   0.26500
charge    102   0.12630
charge    103   0.53230
charge    104  -0.63510
charge    105   0.42860
charge    106  -0.20570
charge    107   0.08250
charge    108   0.15000
charge    109  -0.58500
charge    110   0.43500
charge    111  -0.70000
charge    112   0.43500
charge    113  -0.73000
charge    114   0.46500
charge    115   0.14500
charge    116   0.20500
charge    117   0.26500
charge    118   0.06000
charge    119  -0.17000
charge    120   0.00000
charge    121  -0.28500
charge    122  -0.40000
charge    123   0.11000
charge    124   0.14000
charge    125   0.17000
charge    126   0.20000
charge    127   0.03000
charge    128  -0.40000
charge    129  -0.70000
charge    130   0.43500
charge    131   0.20000
charge    132   0.10000
charge    133   0.26500
charge    134   0.10000
charge    135   0.30000
charge    136   0.10000
charge    137   0.36500
charge    138   0.10000
charge    139   0.40000
charge    140   0.46500
charge    141   0.08500
charge    142  -0.33500
charge    143  -0.47000
charge    144  -0.43500
charge    145  -0.21750
charge    146   0.15500
charge    147   0.23500
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torsion     1     2     2     2  -2.000   0.000 1   0.700 180.000 2   3.000   0.000 3
torsion     1     2     2     6  -2.000   0.000 1   0.700 180.000 2   3.000   0.000 3
torsion     2     2     2     2  -3.400   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     2     2     2     6  -3.400   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     2     2     2    10  -3.400   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     2     2     2    13  -3.400   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     2     2     2    65  -2.000   0.000 1   0.500 180.000 2   3.250   0.000 3
torsion     6     2     2     6  -3.400   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     6     2     2    65  -2.000   0.000 1   0.500 180.000 2   3.250   0.000 3
torsion    10     2     2    10  -3.400   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     2     2     5     7   0.300   0.000 1   1.300   0.000 3
torsion     6     2     5     7   0.300   0.000 1   1.300   0.000 3
torsion    10     2     5     7   0.300   0.000 1   1.300   0.000 3
torsion     0     2    10     2  -2.500   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     2     2    10     2  -3.400   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     2     2    13     2  -3.400   0.000 1   1.250 180.000 2   3.100   0.000 3
torsion     6     2    20     2  -7.400   0.000 1   3.000 180.000 2   1.800   0.000 3
torsion     6     2    20     6  -8.400   0.000 1   3.000 180.000 2   1.800   0.000 3
torsion     4     3     3     4   1.600   0.000 1   3.200 180.000 2
torsion     4     3     3    13   0.500 180.000 2
torsion     4     3     3    24   0.000   0.000 1
torsion     4     3     3    46   0.000   0.000 1
torsion    13     3     3    13   0.700   0.000 1  -1.500 180.000 2
torsion    13     3     3    24  -0.500   0.000 1   0.200 180.000 2
torsion    13     3     3    46   0.800   0.000 1  -0.760 180.000 2
torsion    24     3     3    46  -0.900   0.000 1   0.300 180.000 2
torsion    46     3     3    46   0.300   0.000 3
torsion     3     3     5     7   3.000   0.000 1   5.500 180.000 2
torsion     4     3     5     7   5.000 180.000 2
torsion    13     3     5     7   1.500   0.000 1   5.500 180.000 2
torsion    24     3     5     7  -2.000   0.000 1   5.000 180.000 2
torsion    46     3     5     7   1.500   0.000 1   5.500 180.000 2
torsion    48     3     5     7   4.000   0.000 1   5.000 180.000 2
torsion     1     3    13    13   0.000   0.000 1
torsion     1     3    13    46   0.360   0.000 3
torsion     3     3    13    46   0.085   0.000 3
torsion     4     3    13     0   0.000   0.000 1
torsion     4     3    13    13   0.000   0.000 1
torsion     4     3    13    21  -0.650   0.000 1
torsion     4     3    13    24   0.000   0.000 1
torsion     4     3    13    44   0.820 180.000 2
torsion     4     3    13    46   0.000   0.000 1
torsion     4     3    13    48   0.546 180.000 2
torsion     5     3    13    13   1.412 180.000 2
torsion     5     3    13    44   5.260   0.000 1   0.820 180.000 2
torsion     5     3    13    46   0.000   0.000 1
torsion    13     3    13    13   1.454   0.000 1  -0.144 180.000 2  -0.775   0.000 3
torsion    13     3    13    46   0.275   0.000 3
torsion    20     3    13    13  -0.553   0.000 3
torsion    20     3    13    46   0.132   0.000 3
torsion    21     3    13    13   0.000   0.000 1
torsion    21     3    13    46   0.360   0.000 3
torsion    24     3    13    13   1.173   0.000 1   0.189 180.000 2  -1.200   0.000 3
torsion    24     3    13    21   0.650   0.000 1
torsion    24     3    13    24   1.816   0.000 1   1.222 180.000 2   1.581   0.000 3
torsion    24     3    13    46   0.000   0.000 1
torsion    24     3    13    53   1.816   0.000 1   1.222 180.000 2   1.581   0.000 3
torsion    46     3    13    13   0.000   0.000 1
torsion    46     3    13    46   0.360   0.000 3
torsion    48     3    13    46   0.275   0.000 3
torsion    52     3    13    13   0.820 180.000 2
torsion    52     3    13    24   0.820 180.000 2
torsion    52     3    13    44   0.820 180.000 2
torsion    52     3    13    46   0.000   0.000 1
torsion    65     3    13    13   0.000   0.000 1
torsion    65     3    13    46   0.360   0.000 3
torsion   107     3    13    46   0.000   0.000 1
torsion     4     3    20    13   5.124 180.000 2
torsion     4     3    20    48   5.000 180.000 2
torsion    13     3    20    13   4.669   0.000 1   5.124 180.000 2
torsion    13     3    20    48   1.500   0.000 1   5.000 180.000 2
torsion    24     3    20    13  -2.000   0.000 1   5.000 180.000 2
torsion    46     3    20    13   4.669   0.000 1   5.124 180.000 2
torsion    48     3    20    13   4.000   0.000 1   5.000 180.000 2
torsion     3     3    24    13   0.400   0.000 1   4.900 180.000 2
torsion     3     3    24    45   4.900 180.000 2
torsion     4     3    24     5   6.603 180.000 2
torsion     4     3    24    13   6.089 180.000 2
torsion     4     3    24    45   4.900 180.000 2
torsion     4     3    24    47   6.089 180.000 2
torsion     4     3    24    48   6.089 180.000 2
torsion     4     3    24    91   6.089 180.000 2
torsion     5     3    24    13   2.300   0.000 1   6.089 180.000 2
torsion     5     3    24    45   4.900 180.000 2
torsion    13     3    24     5   4.542   0.000 1   6.603 180.000 2   1.045   0.000 3
torsion    13     3    24    13   2.300   0.000 1   6.089 180.000 2
torsion    13     3    24    45   4.900 180.000 2
torsion    13     3    24    48   2.300   0.000 1   6.089 180.000 2
torsion    20     3    24    13   2.300   0.000 1   6.089 180.000 2
torsion    20     3    24    45   4.900 180.000 2
torsion    24     3    24     3   2.300   0.000 1   6.089 180.000 2
torsion    24     3    24    13   4.600   0.000 1
torsion    24     3    24    45   4.900 180.000 2
torsion    46     3    24    13   2.300   0.000 1   6.089 180.000 2
torsion    46     3    24    45   4.900 180.000 2
torsion    47     3    24    45   4.900 180.000 2
torsion    48     3    24    45   4.900 180.000 2
torsion    48     3    24    48   2.300   0.000 1   6.089 180.000 2
torsion    48     3    24    84   2.300   0.000 1   6.089 180.000 2
torsion    48     3    24    87   2.300   0.000 1   6.089 180.000 2
torsion    84     3    24    48   2.300   0.000 1   6.089 180.000 2
torsion    84     3    24    84   2.300   0.000 1   6.089 180.000 2
torsion    84     3    24    87   2.300   0.000 1   6.089 180.000 2
torsion    87     3    24    45   4.900 180.000 2
torsion    87     3    24    48   2.300   0.000 1   6.089 180.000 2
torsion    87     3    24    84   2.300   0.000 1   6.089 180.000 2
torsion    87     3    24    87   2.300   0.000 1   6.089 180.000 2
torsion     0     3    47    13   0.900   0.000 1   0.230 180.000 2  -0.505   0.000 3
torsion     4     3    47    46   0.000   0.000 1
torsion     4     3    47    47   2.500   0.000 1   6.000 180.000 2
torsion     5     3    47    47   3.200   0.000 1  -3.000 180.000 2
torsion    24     3    47    46   0.000   0.000 1
torsion    24     3    47    47   2.000   0.000 1
torsion   107     3    47    46   0.000   0.000 1
torsion   107     3    47    47   2.000   0.000 1
torsion     4     3    48    48   2.100 180.000 2
torsion     5     3    48    48   2.100 180.000 2
torsion    13     3    48    48   0.200 180.000 2
torsion    20     3    48    48   2.100 180.000 2
torsion    24     3    48    48   1.100 180.000 2
torsion    46     3    48    48   0.200 180.000 2
torsion     0     3    50    13   0.900   0.000 1   0.230 180.000 2  -0.505   0.000 3
torsion     4     3    50    47   2.500   0.000 1   6.000 180.000 2
torsion     5     3    50    47   3.200   0.000 1  -3.000 180.000 2
torsion    13     3    50    47   0.800   0.000 1  -3.000 180.000 2
torsion    13     3    56     0  14.000 180.000 2
torsion    13     3    56    13  14.000 180.000 2
torsion    46     3    56     0  14.000 180.000 2
torsion    46     3    56    45  14.000 180.000 2
torsion     0     3    60     0   7.000 180.000 2
torsion     4     3    60     0   7.000 180.000 2
torsion     4     3    82     0   0.000   0.000 1
torsion     4     3    82    57   2.000   0.000 1   1.000 180.000 2
torsion     4     3    82    61   1.000 180.000 2
torsion    82     3    82    57  -2.000   0.000 1   1.000 180.000 2
torsion    82     3    82    61   1.000 180.000 2
torsion     4     3    84    20  -0.750   0.000 1   1.500 180.000 2
torsion     4     3    84    87   0.750   0.000 1   1.500 180.000 2
torsion    84     3    84    20   1.500 180.000 2
torsion    84     3    84    87   1.500 180.000 2
torsion    48     3    86    48   2.170 180.000 2
torsion     0     3    87     0   7.250 180.000 2
torsion     4     3    87    84   2.100 180.000 2
torsion     4     3    87    87   2.100 180.000 2
torsion    24     3    87    84   1.100 180.000 2
torsion    24     3    87    87   1.100 180.000 2
torsion     4     3   107    13   4.900 180.000 2
torsion    13     3   107    13   4.900 180.000 2
torsion     4     3   109   109   2.500   0.000 1   6.000 180.000 2
torsion     5     3   109   109   3.200   0.000 1  -3.000 180.000 2
torsion     0     4   106     0   0.000   0.000 1
torsion     7     5    10     2   0.300   0.000 1   0.500   0.000 3
torsion     7     5    10     6   0.300   0.000 1   0.500   0.000 3
torsion     7     5    13     2   0.200   0.000 3
torsion     7     5    13     6   0.200   0.000 3
torsion     7     5    13    13  -0.356   0.000 1  -0.174 180.000 2   0.492   0.000 3
torsion     7     5    13    46   0.352   0.000 3
torsion     7     5    13    47  -0.900   0.000 1
torsion     7     5    13    48  -0.900   0.000 1
torsion     7     5    13    50  -0.900   0.000 1
torsion     7     5    24     3   5.519   0.000 1  -6.700 180.000 2   0.581   0.000 3
torsion     7     5    24    45   2.722   0.000 1  -5.154 180.000 2
torsion     7     5    44    13   0.300   0.000 3
torsion     7     5    44    45   0.300   0.000 3
torsion     7     5    47    47   1.682 180.000 2
torsion     7     5    48    48   1.682 180.000 2
torsion     7     5    51    20  -1.257   0.000 1  -1.806 180.000 2   0.003   0.000 3
torsion     7     5    56     3   3.000   0.000 1   3.000 180.000 2
torsion     7     5    64     4   0.000   0.000 1
torsion     7     5    64     5   0.000   0.000 1
torsion     7     5    79    13  -0.750   0.000 1
torsion     7     5    79    23   0.750   0.000 1
torsion     7     5    79    48   2.000   0.000 1
torsion     0    13    13     3  -4.344   0.000 1  -1.714 180.000 2
torsion     0    13    13    13   1.711   0.000 1  -0.500 180.000 2   0.663   0.000 3
torsion     0    13    13    24   1.428   0.000 1   0.086 180.000 2   0.029   0.000 3
torsion     1    13    13     1  -2.500   0.000 1   0.250   0.000 3
torsion     1    13    13     5   0.540   0.000 3
torsion     1    13    13    13   0.300   0.000 1  -0.400 180.000 2   0.400   0.000 3
torsion     1    13    13    46   0.400   0.000 3
torsion     3    13    13     3  -0.550   0.000 1   1.000   0.000 3
torsion     3    13    13     5  -6.180   0.000 1
torsion     3    13    13    13  -2.060   0.000 1  -0.313 180.000 2   0.315   0.000 3
torsion     3    13    13    15  -4.344   0.000 1  -1.714 180.000 2
torsion     3    13    13    16  -4.344   0.000 1  -1.714 180.000 2
torsion     3    13    13    24  -9.000   0.000 1   2.000 180.000 2   0.800   0.000 3
torsion     3    13    13    46  -0.100   0.000 3
torsion     3    13    13    48  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion     3    13    13    53   1.000   0.000 1
torsion     3    13    13    80  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion     3    13    13    83  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion     3    13    13    84  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion     3    13    13    85  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion     5    13    13     5   9.508   0.000 1
torsion     5    13    13    13  -1.552   0.000 1
torsion     5    13    13    20   4.319   0.000 1
torsion     5    13    13    24   6.280   0.000 1  -1.467 180.000 2   2.030   0.000 3
torsion     5    13    13    44   8.000   0.000 1
torsion     5    13    13    46   0.468   0.000 3
torsion     5    13    13    53   6.280   0.000 1  -1.467 180.000 2   2.030   0.000 3
torsion    13    13    13    13   1.300   0.000 1  -0.050 180.000 2   0.200   0.000 3
torsion    13    13    13    15   1.262   0.000 1  -0.198 180.000 2   0.465   0.000 3
torsion    13    13    13    16   2.619   0.000 1  -0.620 180.000 2   0.258   0.000 3
torsion    13    13    13    19  -0.650 180.000 2
torsion    13    13    13    20   1.300   0.000 1  -0.050 180.000 2   0.200   0.000 3
torsion    13    13    13    21   0.400   0.000 3
torsion    13    13    13    24   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    13    13    13    44   2.392   0.000 1  -0.674 180.000 2   0.550   0.000 3
torsion    13    13    13    46   0.300   0.000 3
torsion    13    13    13    47   1.300   0.000 1  -0.050 180.000 2   0.200   0.000 3
torsion    13    13    13    51   1.300   0.000 1  -0.050 180.000 2   0.200   0.000 3
torsion    13    13    13    53   2.732   0.000 1  -0.229 180.000 2   0.485   0.000 3
torsion    13    13    13    55   2.732   0.000 1  -0.229 180.000 2   0.485   0.000 3
torsion    13    13    13    65   0.400   0.000 3
torsion    13    13    13    66   0.400   0.000 3
torsion    13    13    13    79   1.262   0.000 1  -0.198 180.000 2   0.465   0.000 3
torsion    13    13    13   107   1.964   0.000 1   0.659   0.000 3
torsion    13    13    13   108   0.000   0.000 1
torsion    15    13    13    46   0.452   0.000 3
torsion    15    13    13    53   1.428   0.000 1   0.086 180.000 2   0.029   0.000 3
torsion    16    13    13    46   0.452   0.000 3
torsion    16    13    13    53   1.428   0.000 1   0.086 180.000 2   0.029   0.000 3
torsion    19    13    13    46   0.366   0.000 3
torsion    20    13    13    20  -0.550   0.000 1
torsion    20    13    13    46   0.468   0.000 3
torsion    21    13    13    21  -0.250   0.000 1
torsion    21    13    13    44   2.000   0.000 1
torsion    21    13    13    46   0.400   0.000 3
torsion    24    13    13    46   0.464   0.000 3
torsion    24    13    13    48   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    24    13    13    80   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    24    13    13    83   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    24    13    13    84   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    24    13    13    85   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    44    13    13    44  11.035   0.000 1  -0.968 180.000 2   0.270   0.000 3
torsion    44    13    13    46  -1.013   0.000 1  -0.709 180.000 2   0.473   0.000 3
torsion    44    13    13    48  -0.800   0.000 1
torsion    46    13    13    46   0.300   0.000 3
torsion    46    13    13    47   0.366   0.000 3
torsion    46    13    13    48   0.462   0.000 3
torsion    46    13    13    51   0.300   0.000 3
torsion    46    13    13    53   0.384   0.000 3
torsion    46    13    13    55  -0.582   0.000 3
torsion    46    13    13    59   0.462   0.000 3
torsion    46    13    13    62   0.462   0.000 3
torsion    46    13    13    65   0.400   0.000 3
torsion    46    13    13    66   0.400   0.000 3
torsion    46    13    13    79   0.452   0.000 3
torsion    46    13    13    80   0.462   0.000 3
torsion    46    13    13    82   0.462   0.000 3
torsion    46    13    13    83   0.462   0.000 3
torsion    46    13    13    84   0.462   0.000 3
torsion    46    13    13    85   0.462   0.000 3
torsion    46    13    13    87   0.462   0.000 3
torsion    46    13    13    88   0.462   0.000 3
torsion    46    13    13   102  -0.225   0.000 3
torsion    46    13    13   104   0.300   0.000 3
torsion    46    13    13   107   0.464   0.000 3
torsion    46    13    13   108   0.450   0.000 3
torsion    46    13    13   109   0.366   0.000 3
torsion    48    13    13    53   1.000   0.000 1
torsion    53    13    13    83   1.000   0.000 1
torsion    53    13    13    84   1.000   0.000 1
torsion    53    13    13    85   1.000   0.000 1
torsion   108    13    13   108   5.200   0.000 1  -0.500 180.000 2
torsion    13    13    15    17  -0.759   0.000 1  -0.282 180.000 2   0.680   0.000 3
torsion    46    13    15    17   0.480   0.000 3
torsion    13    13    16    13   0.925   0.000 1  -0.576 180.000 2   0.677   0.000 3
torsion    13    13    16    16   1.941   0.000 1  -0.836 180.000 2   0.935   0.000 3
torsion    46    13    16    13   0.647   0.000 3
torsion    46    13    16    16   0.558   0.000 3
torsion    46    13    16    48   0.647   0.000 3
torsion     0    13    18    19   0.000   0.000 1
torsion    46    13    18    19   0.000   0.000 1
torsion     0    13    19    18   0.000   0.000 1
torsion     0    13    19    19   0.000   0.000 1
torsion    13    13    19    19   0.000   0.000 1
torsion    46    13    19    19   0.000   0.000 1
torsion     0    13    20    13  -0.521   0.000 1  -2.018 180.000 2   1.996   0.000 3
torsion    13    13    20     3  -1.220   0.000 1  -0.126 180.000 2   0.422   0.000 3
torsion    13    13    20    13   0.650   0.000 1  -0.250 180.000 2   0.670   0.000 3
torsion    13    13    20    64  -1.420   0.000 1  -0.620 180.000 2   0.100   0.000 3
torsion    46    13    20     0   0.760   0.000 3
torsion    46    13    20     3   0.198   0.000 3
torsion    46    13    20    47   0.760   0.000 3
torsion    46    13    20    48   0.760   0.000 3
torsion    46    13    20    51   0.760   0.000 3
torsion    46    13    20    64   0.300   0.000 3
torsion    56    13    20    13  -0.500   0.000 1  -1.500 180.000 2   1.000   0.000 3
torsion    57    13    20    13  -0.500   0.000 1  -1.500 180.000 2   1.000   0.000 3
torsion     0    13    24    45   0.000   0.000 1
torsion     3    13    24     3  -2.365   0.000 1   0.912 180.000 2  -0.850   0.000 3
torsion     3    13    24    13  -1.737   0.000 1   1.251 180.000 2  -3.501   0.000 3
torsion     3    13    24    45   0.000   0.000 1
torsion    13    13    24     3   0.462 180.000 2
torsion    13    13    24    13   4.753   0.000 1  -0.734 180.000 2
torsion    13    13    24    45   0.000   0.000 1
torsion    13    13    24    59   0.000   0.000 1
torsion    13    13    24    79   2.929   0.000 1  -2.533 180.000 2   0.497   0.000 3
torsion    13    13    24    91   2.300   0.000 1   6.089 180.000 2
torsion    46    13    24     3   0.000   0.000 1
torsion    46    13    24    13   0.000   0.000 1
torsion    46    13    24    45   0.000   0.000 1
torsion    46    13    24    48   0.000   0.000 1
torsion    46    13    24    79   1.362   0.000 1  -1.457 180.000 2   0.149   0.000 3
torsion    48    13    24    59   0.000   0.000 1
torsion    13    13    44    13   0.416   0.000 1  -0.128 180.000 2   0.695   0.000 3
torsion    13    13    44    45  -0.190   0.000 1  -0.417 180.000 2   0.418   0.000 3
torsion    46    13    44    13   0.560   0.000 3
torsion    46    13    44    45   0.400   0.000 3
torsion    46    13    44    48   0.560   0.000 3
torsion     0    13    47    13   1.711   0.000 1  -0.500 180.000 2   0.663   0.000 3
torsion     0    13    47    46   0.468   0.000 3
torsion     0    13    47    47   0.500   0.000 1
torsion     0    13    47    50   0.500   0.000 1
torsion     1    13    47    47   0.500   0.000 1
torsion    13    13    47    13   2.817   0.000 1  -0.169 180.000 2   0.543   0.000 3
torsion    13    13    47    47   0.346   0.000 1   0.405 180.000 2  -0.904   0.000 3
torsion    13    13    47    50   0.346   0.000 1   0.405 180.000 2  -0.904   0.000 3
torsion    46    13    47    13   0.300   0.000 3
torsion    46    13    47    46   0.318   0.000 3
torsion    46    13    47    47  -0.372   0.000 3
torsion    46    13    47    50  -0.372   0.000 3
torsion    46    13    47   110  -0.250   0.000 3
torsion    47    13    47    13  -8.000 180.000 2
torsion    47    13    47    46  -8.000 180.000 2
torsion     0    13    48    48   0.000   0.000 1
torsion     1    13    48    48   0.450 180.000 2
torsion    13    13    48    48   0.000   0.000 1
torsion    13    13    48    56  -0.500   0.000 1   0.500 180.000 2  -0.500   0.000 3
torsion    21    13    48    48  -0.400 180.000 2
torsion    46    13    48    48   0.000   0.000 1
torsion    64    13    48    48   0.000   0.000 1
torsion    65    13    48    48   0.400   0.000 3
torsion     0    13    50    47   0.500   0.000 1
torsion    13    13    50    50   0.346   0.000 1   0.405 180.000 2  -0.904   0.000 3
torsion    46    13    50    47  -0.372   0.000 3
torsion    46    13    50    50  -0.372   0.000 3
torsion    46    13    50   109  -0.372   0.000 3
torsion    13    13    51     0   1.711   0.000 1  -0.500 180.000 2   0.663   0.000 3
torsion    13    13    51    46   0.300   0.000 3
torsion    46    13    51    20   0.468   0.000 3
torsion     3    13    53    13   1.438   0.000 1  -0.124 180.000 2   0.264   0.000 3
torsion     3    13    53    54   0.347   0.000 3
torsion    13    13    53    13   1.438   0.000 1  -0.124 180.000 2   0.264   0.000 3
torsion    13    13    53    45   0.347   0.000 3
torsion    13    13    53    54   0.347   0.000 3
torsion    46    13    53    13   0.302   0.000 3
torsion    46    13    53    45   0.261   0.000 3
torsion    46    13    53    48   0.462   0.000 3
torsion    46    13    53    54   0.300   0.000 3
torsion    13    13    55    45  -0.190   0.000 1  -0.417 180.000 2   0.418   0.000 3
torsion    13    13    55    48   1.829   0.000 1   0.243 180.000 2  -0.498   0.000 3
torsion    13    13    55    54  -0.190   0.000 1  -0.417 180.000 2   0.418   0.000 3
torsion    46    13    55    13   0.000   0.000 1
torsion    46    13    55    45   0.000   0.000 1
torsion    46    13    55    48   0.177   0.000 3
torsion    46    13    55    54   0.000   0.000 1
torsion    13    13    56    18   0.000   0.000 1
torsion     0    13    57     0   0.000   0.000 1
torsion    13    13    57     0   1.000   0.000 1  -0.350 180.000 2
torsion    13    13    57    62   2.756   0.000 1  -0.872 180.000 2  -3.680   0.000 3
torsion    13    13    57    82  -1.000   0.000 1  -0.350 180.000 2
torsion    20    13    57     0   1.500   0.000 1  -1.500 180.000 2
torsion    20    13    57    62  -1.500   0.000 1  -1.500 180.000 2
torsion    20    13    57    82  -1.500   0.000 1  -1.500 180.000 2
torsion    13    13    59     0   0.000   0.000 1
torsion    13    13    59    56   0.500 180.000 2  -0.500   0.000 3
torsion    46    13    59     0   0.000   0.000 1
torsion    13    13    62     0   0.000   0.000 1
torsion    46    13    62     0   0.000   0.000 1
torsion    46    13    64    20   0.250   0.000 3
torsion    46    13    64    52   0.250   0.000 3
torsion    48    13    64    20   2.250   0.000 1
torsion    48    13    64    52   0.000   0.000 1
torsion     0    13    79    23   0.000   0.000 1
torsion     0    13    79    24   0.000   0.000 1
torsion    13    13    79    13   0.000   0.000 1
torsion    13    13    79    23   0.000   0.000 1
torsion    46    13    79     5   0.350   0.000 3
torsion    46    13    79    13   0.350   0.000 3
torsion    46    13    79    23   0.350   0.000 3
torsion    46    13    79    48   0.350   0.000 3
torsion    13    13    80     0   0.000   0.000 1
torsion    13    13    80    60   0.000   0.000 1
torsion    13    13    80    84  -0.714   0.000 1
torsion    46    13    80     0   0.000   0.000 1
torsion    46    13    80    60   0.000   0.000 1
torsion    46    13    80    84  -0.480   0.000 3
torsion    13    13    82     0   0.000   0.000 1
torsion    46    13    82     0   0.000   0.000 1
torsion    13    13    83     0   0.000   0.000 1
torsion    46    13    83     0   0.000   0.000 1
torsion     1    13    84     0   0.450 180.000 2
torsion    13    13    84     0   0.000   0.000 1
torsion    13    13    84    57   1.700   0.000 1  -0.600 180.000 2
torsion    21    13    84     0  -0.400 180.000 2
torsion    46    13    84     0   0.000   0.000 1
torsion    13    13    85     0   0.000   0.000 1
torsion    13    13    85    57   1.700   0.000 1  -0.600 180.000 2
torsion    46    13    85     0   0.000   0.000 1
torsion     1    13    87     0   0.450 180.000 2
torsion    13    13    87     0   0.000   0.000 1
torsion    21    13    87     0  -0.400 180.000 2
torsion    46    13    87     0   0.000   0.000 1
torsion    13    13    88     0   0.000   0.000 1
torsion    46    13    88     0   0.000   0.000 1
torsion     0    13    90     0   0.000   0.000 1
torsion    46    13    90     0   0.000   0.000 1
torsion    46    13    91    91   0.300   0.000 3
torsion    13    13    95    13  -1.000 180.000 2
torsion    13    13    95    46  -1.000 180.000 2
torsion    13    13   102   103   0.400 180.000 2
torsion    46    13   102   103   0.000   0.000 1
torsion    13    13   104    13   1.000   0.000 1  -0.500 180.000 2   0.500   0.000 3
torsion    46    13   104    13   0.300   0.000 3
torsion     0    13   105     0   0.000   0.000 1
torsion    13    13   105     0   1.000   0.000 1  -0.350 180.000 2
torsion    13    13   105    62  -1.000   0.000 1  -0.350 180.000 2
torsion    13    13   105    82  -1.000   0.000 1  -0.350 180.000 2
torsion    20    13   105     0   1.500   0.000 1  -1.500 180.000 2
torsion    20    13   105    62   3.132   0.000 1  -1.491 180.000 2   2.744   0.000 3
torsion    20    13   105    82  -1.500   0.000 1  -1.500 180.000 2
torsion     3    13   107    13  -1.737   0.000 1   1.251 180.000 2  -3.501   0.000 3
torsion    13    13   107     3  -1.396   0.000 1  -0.427 180.000 2
torsion    13    13   107    13   4.753   0.000 1  -0.734 180.000 2
torsion    46    13   107     3  -0.139   0.000 3
torsion    46    13   107    13   0.000   0.000 1
torsion    46    13   107    48   0.000   0.000 1
torsion    13    13   108    13   1.000   0.000 1
torsion    13    13   108    45   0.260   0.000 3
torsion    46    13   108    13   0.180   0.000 3
torsion    46    13   108    20   0.000   0.000 1
torsion    46    13   108    45   0.180   0.000 3
torsion    13    13   109   109   0.346   0.000 1   0.405 180.000 2  -0.904   0.000 3
torsion    46    13   109    13   0.300   0.000 3
torsion    46    13   109    46   0.318   0.000 3
torsion    46    13   109   109  -0.372   0.000 3
torsion    17    15    48     0   1.100 180.000 2
torsion    17    15    48    48   1.100 180.000 2
torsion    13    16    16    13  -7.414 180.000 2   1.705   0.000 3
torsion    13    16    48    48   0.600 180.000 2
torsion    13    16    48    56   1.600   0.000 1   5.100 180.000 2
torsion    13    16    59    56   4.800 180.000 2
torsion    84    16    82     0   7.250 180.000 2
torsion    84    16    82    61   7.250 180.000 2
torsion    82    16    84    49   7.250 180.000 2
torsion    82    16    84    83   7.250 180.000 2
torsion    82    16    84    88   7.250 180.000 2
torsion     0    16    91     0   0.000   0.000 1
torsion    19    18    48     0   0.000   0.000 1
torsion    19    18    48    48   0.000   0.000 1
torsion    18    18    56    13   0.000   0.000 1
torsion    18    18    56    46   0.000   0.000 1
torsion     0    19    19     0   0.000   0.000 1
torsion    13    19    19    13   0.000   0.000 1
torsion    13    19    19    46   0.000   0.000 1
torsion    13    19    19    47   0.000   0.000 1
torsion    13    19    19   109   0.000   0.000 1
torsion    46    19    19    47   0.000   0.000 1
torsion    46    19    19   109   0.000   0.000 1
torsion    19    19    47    13   0.000   0.000 1
torsion    19    19    47    46   0.000   0.000 1
torsion    19    19    47    47   0.000   0.000 1
torsion    13    20    44    13   0.300   0.000 3
torsion    13    20    44    45   0.300   0.000 3
torsion    13    20    47    13   0.650   0.000 1  -0.250 180.000 2   0.670   0.000 3
torsion    13    20    47    46   0.760   0.000 3
torsion    13    20    47    47  -3.500   0.000 1   3.000 180.000 2
torsion    13    20    47    50  -3.500   0.000 1   3.000 180.000 2
torsion     3    20    48    48   2.500 180.000 2
torsion    13    20    48    48   3.000 180.000 2
torsion    13    20    48    56   0.400   0.000 1   5.500 180.000 2
torsion    64    20    48    48   2.990 180.000 2
torsion    13    20    51     5  -0.375   0.000 1  -1.358 180.000 2   0.004   0.000 3
torsion    13    20    51    13   0.650   0.000 1  -0.250 180.000 2   0.670   0.000 3
torsion    13    20    51    20  -0.375   0.000 1  -1.358 180.000 2   0.004   0.000 3
torsion    13    20    51    46   0.760   0.000 3
torsion    13    20    56     3   3.000   0.000 1   3.000 180.000 2
torsion    13    20    59    56   5.200 180.000 2
torsion     0    20    64    52   0.562   0.000 3
torsion    13    20    64    13   3.500   0.000 1  -3.300 180.000 2   1.500   0.000 3
torsion    13    20    64    52   0.000   0.000 1
torsion    48    20    64     4   0.000   0.000 1
torsion    84    20    82    61   7.250 180.000 2
torsion    82    20    84    88   7.250 180.000 2
torsion    84    20    84    49   7.250 180.000 2
torsion    84    20    84    87   7.250 180.000 2
torsion   108    20   108    13   0.000   0.000 1
torsion   108    20   108    20   0.000   0.000 1
torsion     0    24    48    48   2.100 180.000 2
torsion     3    24    48    48   2.100 180.000 2
torsion    13    24    48    48   2.100 180.000 2
torsion    45    24    48    48   2.100 180.000 2
torsion    59    24    48    48   2.100 180.000 2
torsion    82    24    48    48   2.100 180.000 2
torsion    84    24    48    48   2.100 180.000 2
torsion     0    24    59     0   7.250 180.000 2
torsion     0    24    59    49   7.250 180.000 2
torsion    45    24    59     0   7.250 180.000 2
torsion     0    24    60     0   7.250 180.000 2
torsion     0    24    79    23   0.000   0.000 1
torsion    13    24    79    48   2.074   0.000 1  -2.966 180.000 2   2.473   0.000 3
torsion    45    24    79    48   1.671   0.000 1  -4.901 180.000 2   0.669   0.000 3
torsion    13    24    82    61   2.100 180.000 2
torsion    45    24    82    16   2.100 180.000 2
torsion    45    24    82    20   2.100 180.000 2
torsion    45    24    82    61   2.100 180.000 2
torsion    48    24    82    16   2.100 180.000 2
torsion    48    24    82    20   2.100 180.000 2
torsion    48    24    82    61   2.100 180.000 2
torsion     0    24    84     0   2.170 180.000 2
torsion     3    24    84    84   3.000 180.000 2
torsion    45    24    84    16   2.100 180.000 2
torsion    45    24    84    20   2.100 180.000 2
torsion    48    24    84    16   2.100 180.000 2
torsion    48    24    84    20   2.100 180.000 2
torsion     3    24    86    48   2.170 180.000 2
torsion     3    24    86    56   2.170 180.000 2
torsion     3    24    86    86   7.250 180.000 2
torsion    47    24    86    48   2.170 180.000 2
torsion    47    24    86    56   2.170 180.000 2
torsion     0    24    87     0   2.170 180.000 2
torsion     0    24    88     0   2.170 180.000 2
torsion     3    24    91    46   0.000   0.000 1
torsion     3    24    91    89  -1.396   0.000 1  -0.427 180.000 2
torsion     3    24    91    91  -1.396   0.000 1  -0.427 180.000 2
torsion    45    24    91    46   0.000   0.000 1
torsion    45    24    91    89   0.000   0.000 1
torsion    45    24    91    91   0.000   0.000 1
torsion     0    24   106     0   0.000   0.000 1
torsion    13    44    44    13   0.300   0.000 3
torsion    13    44    44    45   0.300   0.000 3
torsion    45    44    44    45   0.300   0.000 3
torsion    13    44    48    48  -7.582   0.000 1   3.431 180.000 2   3.198   0.000 3
torsion    45    44    48    48   2.030 180.000 2
torsion    59    44    48    48   2.100 180.000 2
torsion    82    44    48    48   2.100 180.000 2
torsion    84    44    48    48   2.100 180.000 2
torsion    45    44    82    16   2.100 180.000 2
torsion    45    44    82    61   2.100 180.000 2
torsion    48    44    82    16   2.100 180.000 2
torsion    48    44    82    61   2.100 180.000 2
torsion    47    46    47    13  -8.000 180.000 2
torsion    47    46    47    46  -8.000 180.000 2
torsion     0    47    47     0  14.000 180.000 2
torsion     0    47    47    19  14.000 180.000 2
torsion     3    47    47    24  14.000 180.000 2
torsion     3    47    47    46  14.000 180.000 2
torsion     5    47    47    13  14.000 180.000 2
torsion     5    47    47    46  14.000 180.000 2
torsion    13    47    47    13  14.000 180.000 2
torsion    13    47    47    19  14.000 180.000 2
torsion    13    47    47    20  14.000 180.000 2
torsion    13    47    47    46  14.000 180.000 2
torsion    19    47    47    46  14.000 180.000 2
torsion    20    47    47    46  14.000 180.000 2
torsion    21    47    47    21  -1.600   0.000 1  14.000 180.000 2
torsion    21    47    47    46  14.000 180.000 2
torsion    46    47    47    46  14.000 180.000 2
torsion    46    47    47    48  14.000 180.000 2
torsion    13    47    48    48   0.205   0.000 1  -0.531 180.000 2
torsion    46    47    48    48  -0.372   0.000 3
torsion    46    47    48    56  -0.372   0.000 3
torsion    47    47    48    48   1.241   0.000 1   3.353 180.000 2  -0.286   0.000 3
torsion    13    47    50    13  14.000 180.000 2
torsion    13    47    50    46  14.000 180.000 2
torsion    13    47    50    48  14.000 180.000 2
torsion    13    47    50    50  14.000 180.000 2
torsion    13    47    50   109  14.000 180.000 2
torsion    24    47    50     3  14.000 180.000 2
torsion    46    47    50    13  14.000 180.000 2
torsion    46    47    50    46  14.000 180.000 2
torsion    46    47    50    48  14.000 180.000 2
torsion    46    47    50    50  14.000 180.000 2
torsion    46    47    50   109  14.000 180.000 2
torsion     0    47    84     0   2.170 180.000 2
torsion     0    47    86    48   2.170 180.000 2
torsion     3    47    86    86   7.250 180.000 2
torsion    49    47    86     0   7.250 180.000 2
torsion    49    47    86    24   7.250 180.000 2
torsion     0    47    87     0   2.170 180.000 2
torsion     0    47    88     0   2.170 180.000 2
torsion    13    47   110    47   0.000   0.000 1
torsion    46    47   110    47   0.000   0.000 1
torsion     0    48    48     0   7.250 180.000 2
torsion     0    48    48    13   7.250 180.000 2
torsion     0    48    48    48   7.250 180.000 2
torsion     0    48    48    49   7.250 180.000 2
torsion     1    48    48    48   7.250 180.000 2
torsion     1    48    48    49   7.250 180.000 2
torsion    13    48    48    13   7.250 180.000 2
torsion    13    48    48    48   7.250 180.000 2
torsion    13    48    48    49   7.250 180.000 2
torsion    13    48    48    50   7.250 180.000 2
torsion    21    48    48    48   7.250 180.000 2
torsion    21    48    48    49   7.250 180.000 2
torsion    44    48    48    49   7.250 180.000 2
torsion    47    48    48    49   7.250 180.000 2
torsion    48    48    48    48   7.250 180.000 2
torsion    48    48    48    49   7.250 180.000 2
torsion    48    48    48    50   7.250 180.000 2
torsion    48    48    48    55   1.620 180.000 2  -0.440 180.000 4
torsion    48    48    48    60   7.250 180.000 2
torsion    48    48    48    65   7.250 180.000 2
torsion    48    48    48    66   7.250 180.000 2
torsion    48    48    48    86   7.250 180.000 2
torsion    48    48    48   109   7.250 180.000 2
torsion    49    48    48    49   7.250 180.000 2
torsion    49    48    48    50   7.250 180.000 2
torsion    49    48    48    60   7.250 180.000 2
torsion    49    48    48    65   7.250 180.000 2
torsion    49    48    48    66   7.250 180.000 2
torsion    49    48    48    86   7.250 180.000 2
torsion    49    48    48   109   7.250 180.000 2
torsion    56    48    48    86   7.250 180.000 2
torsion    48    48    50    46  -0.372   0.000 3
torsion    48    48    50    47   1.241   0.000 1   3.353 180.000 2  -0.286   0.000 3
torsion    56    48    50    46  -0.372   0.000 3
torsion    56    48    50    47   1.241   0.000 1   3.353 180.000 2  -0.286   0.000 3
torsion    48    48    53    13   0.000   0.000 1
torsion    48    48    53    54   0.000   0.000 1
torsion     0    48    55    45   2.030 180.000 2
torsion    48    48    55    45   3.900 180.000 2
torsion    55    48    55    13   7.936 180.000 2
torsion    55    48    55    45   3.900 180.000 2
torsion    55    48    55    54   3.900 180.000 2
torsion    60    48    55    45   2.030 180.000 2
torsion     0    48    56     0   7.250 180.000 2
torsion    48    48    56    48   7.250 180.000 2
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