Mercurial > repos > bgruening > openbabel_remove_protonation_state

annotate test-data/ob_prepare_ligands2.pdbqt @ 15:22a866858b81 draft default tip

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:00:20 +0000
parents bf4e668b6690
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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1 REMARK Name =
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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2 REMARK 6 active torsions:
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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3 REMARK status: ('A' for Active; 'I' for Inactive)
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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4 REMARK 1 A between atoms: C_1 and O_2
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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5 REMARK 2 A between atoms: O_2 and C_3
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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6 REMARK 3 A between atoms: C_4 and N_34
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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7 REMARK 4 A between atoms: C_8 and C_9
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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8 REMARK 5 A between atoms: N_34 and C_35
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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9 REMARK 6 A between atoms: C_36 and C_38
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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10 REMARK x y z vdW Elec q Type
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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11 REMARK _______ _______ _______ _____ _____ ______ ____
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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12 ROOT
12
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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13 ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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14 ATOM 2 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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15 ATOM 3 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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16 ATOM 4 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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17 ATOM 5 O UNL 1 -1.060 2.180 0.000 0.00 0.00 +0.000 OA
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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18 ATOM 6 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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19 ATOM 7 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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20 ATOM 8 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 +0.000 N
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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21 ATOM 9 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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22 ATOM 10 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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23 ATOM 11 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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24 ATOM 12 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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25 ATOM 13 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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26 ATOM 14 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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27 ATOM 15 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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28 ATOM 16 C UNL 1 1.430 -3.470 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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29 ATOM 17 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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30 ATOM 18 N UNL 1 3.260 -5.080 0.000 0.00 0.00 +0.000 N
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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31 ATOM 19 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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32 ATOM 20 O UNL 1 4.997 -3.278 0.000 0.00 0.00 +0.000 OA
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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33 ATOM 21 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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34 ATOM 22 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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35 ATOM 23 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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36 ATOM 24 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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37 ATOM 25 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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38 ATOM 26 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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39 ATOM 27 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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40 ATOM 28 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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41 ATOM 29 N UNL 1 1.490 0.540 0.000 0.00 0.00 +0.000 N
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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42 ATOM 30 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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43 ATOM 31 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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44 ATOM 32 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.000 HD
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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45 ENDROOT
12
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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46 BRANCH 2 33
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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47 ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 +0.000 N
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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48 ATOM 34 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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49 ATOM 35 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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50 ATOM 36 O UNL 1 -4.659 3.778 0.000 0.00 0.00 +0.000 OA
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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51 BRANCH 35 37
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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52 ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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53 ATOM 38 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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54 ATOM 39 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.000 A
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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55 ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A
12
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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56 ATOM 41 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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57 ATOM 42 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.000 A
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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58 ENDBRANCH 35 37
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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59 ENDBRANCH 2 33
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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60 BRANCH 1 44
12
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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61 ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.000 C
bf4e668b6690 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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62 ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 +0.000 OA
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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63 ENDBRANCH 1 44
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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64 TORSDOF 3