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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:17:54 +0000
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@<TRIPOS>MOLECULE
MOL
   24    24     1     0     0
SMALL
bcc


@<TRIPOS>ATOM
      1 C           49.2110    26.9920    85.5530 c2         1 MOL      -0.412000
      2 H           49.1050    28.0330    85.7020 ha         1 MOL       0.190500
      3 H1          48.8320    26.6060    84.6410 ha         1 MOL       0.190500
      4 C1          49.8460    26.1960    86.4430 c2         1 MOL       0.290000
      5 C2          50.0590    24.7460    86.2630 c2         1 MOL       0.448000
      6 O           50.4810    24.0440    87.2160 o          1 MOL      -0.224000
      7 O1          49.8330    24.2110    85.1490 o          1 MOL      -0.224000
      8 O2          50.3730    26.8140    87.5890 os         1 MOL      -0.260000
      9 C3          51.7280    27.3660    87.5930 c3         1 MOL      -0.040000
     10 H2          51.8840    27.9250    88.5040 h1         1 MOL       0.169000
     11 C4          51.8170    28.2920    86.3980 c2         1 MOL      -0.190000
     12 H3          51.3990    29.2560    86.5300 ha         1 MOL       0.188000
     13 C5          52.1840    27.8630    85.1670 c2         1 MOL       0.171000
     14 C6          52.8190    26.5610    85.0450 c2         1 MOL      -0.190000
     15 H4          53.0370    26.2220    84.0630 ha         1 MOL       0.188000
     16 C7          53.1170    25.8090    86.1190 c2         1 MOL      -0.040000
     17 H5          53.5700    24.8590    86.0130 ha         1 MOL       0.169000
     18 C8          52.7610    26.1980    87.5410 c3         1 MOL      -0.003000
     19 H6          52.3530    25.3480    88.0710 h1         1 MOL       0.221000
     20 O3          54.0020    26.6280    88.1730 oh         1 MOL      -0.280000
     21 H7          54.4570    27.1880    87.5220 ho         1 MOL       0.215000
     22 C9          51.9410    28.6780    83.9640 c2         1 MOL       0.366000
     23 O4          51.9100    29.9280    84.0860 o          1 MOL      -0.472500
     24 O5          51.8570    28.1570    82.8230 o          1 MOL      -0.472500
@<TRIPOS>BOND
     1     1     2 1   
     2     1     3 1   
     3     1     4 1   
     4     4     5 1   
     5     4     8 1   
     6     5     6 1   
     7     5     7 1   
     8     8     9 1   
     9     9    10 1   
    10     9    11 1   
    11     9    18 1   
    12    11    12 1   
    13    11    13 1   
    14    13    14 1   
    15    13    22 1   
    16    14    15 1   
    17    14    16 1   
    18    16    17 1   
    19    16    18 1   
    20    18    19 1   
    21    18    20 1   
    22    20    21 1   
    23    22    23 1   
    24    22    24 1   
@<TRIPOS>SUBSTRUCTURE
     1 MOL         1 TEMP              0 ****  ****    0 ROOT