Mercurial > repos > bgruening > openbabel_change_title
annotate test-data/split1.pdbqt @ 10:eed751918a20 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
author | bgruening |
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date | Sat, 21 Mar 2020 10:26:59 -0400 |
parents | f924a1728291 |
children | 3ecaa9634126 |
rev | line source |
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9
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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1 REMARK Name = |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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2 REMARK 3 active torsions: |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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3 REMARK status: ('A' for Active; 'I' for Inactive) |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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4 REMARK 1 A between atoms: C_2 and O_4 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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5 REMARK 2 A between atoms: O_4 and C_5 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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6 REMARK 3 A between atoms: C_10 and C_11 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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7 REMARK x y z vdW Elec q Type |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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8 REMARK _______ _______ _______ _____ _____ ______ ____ |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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9 ROOT |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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10 ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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11 ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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12 ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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13 ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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14 ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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15 ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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16 ENDROOT |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
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17 BRANCH 6 7 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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18 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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19 ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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20 ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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21 ENDBRANCH 6 7 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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22 BRANCH 1 10 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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23 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
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changeset
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24 BRANCH 10 12 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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25 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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26 ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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27 ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
changeset
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28 ENDBRANCH 10 12 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
diff
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29 ENDBRANCH 1 10 |
f924a1728291
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
bgruening
parents:
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30 TORSDOF 3 |