Mercurial > repos > bgruening > rdock_rbdock

annotate test-data/input_v3000.sdf @ 7:309fd04bcfd2 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
author bgruening
date Mon, 04 May 2020 07:40:41 -0400
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309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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2 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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4 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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5 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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6 M V30 COUNTS 13 13 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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7 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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8 M V30 1 C 9.879 -5.496 26.173 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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9 M V30 2 S 8.479 -4.341 26.068 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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10 M V30 3 O 7.191 -5.019 26.229 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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11 M V30 4 O 8.434 -3.443 27.212 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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12 M V30 5 N 8.496 -3.498 24.592 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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13 M V30 6 C 9.754 -3.034 24.058 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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14 M V30 7 C 9.568 -1.826 23.151 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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15 M V30 8 C 10.876 -1.05 23.144 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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16 M V30 9 C 11.906 -1.461 22.316 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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17 M V30 10 C 13.106 -0.779 22.318 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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18 M V30 11 C 13.277 0.318 23.15 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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19 M V30 12 C 12.242 0.732 23.981 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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20 M V30 13 C 11.039 0.041 23.983 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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21 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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22 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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23 M V30 1 1 2 1 CFG=1
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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24 M V30 2 2 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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25 M V30 3 2 2 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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26 M V30 4 1 2 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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28 M V30 6 1 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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29 M V30 7 1 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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30 M V30 8 2 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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31 M V30 9 1 8 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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32 M V30 10 1 9 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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33 M V30 11 2 10 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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34 M V30 12 1 11 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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35 M V30 13 2 13 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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36 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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37 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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38 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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39 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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41 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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43 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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44 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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45 M V30 COUNTS 16 17 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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46 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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47 M V30 1 C 9.522 5.385 22.964 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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48 M V30 2 C 10.691 5.736 23.881 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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49 M V30 3 O 10.466 6.316 24.874 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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50 M V30 4 N 12.074 5.388 23.622 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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51 M V30 5 C 12.492 4.65 22.451 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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52 M V30 6 C 13.176 3.375 22.918 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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53 M V30 7 C 12.21 2.317 23.457 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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54 M V30 8 C 11.139 2.487 24.321 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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55 M V30 9 N 10.572 1.301 24.525 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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56 M V30 10 C 11.236 0.338 23.821 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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57 M V30 11 C 11.03 -1.062 23.693 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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58 M V30 12 C 11.88 -1.812 22.883 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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59 M V30 13 C 12.929 -1.186 22.198 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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60 M V30 14 C 13.128 0.182 22.323 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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61 M V30 15 C 12.267 0.946 23.147 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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62 M V30 16 F 13.769 -1.898 21.404 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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63 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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64 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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65 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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66 M V30 2 2 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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67 M V30 3 1 2 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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68 M V30 4 1 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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69 M V30 5 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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70 M V30 6 1 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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71 M V30 7 2 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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72 M V30 8 1 7 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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73 M V30 9 1 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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74 M V30 10 1 9 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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75 M V30 11 2 15 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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76 M V30 12 1 10 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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77 M V30 13 2 11 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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78 M V30 14 1 12 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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79 M V30 15 2 13 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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80 M V30 16 1 13 16
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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81 M V30 17 1 15 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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82 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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83 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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84 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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85 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
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diff changeset
86
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
87 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
88
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
89 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
90 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
91 M V30 COUNTS 11 11 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
92 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
93 M V30 1 C 10.164 -0.784 22.54 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
94 M V30 2 C 9.263 -0.157 21.478 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
95 M V30 3 O 9.587 0.859 20.967 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
96 M V30 4 N 8.014 -0.798 21.104 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
97 M V30 5 C 7.156 -0.207 20.089 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
98 M V30 6 C 7.523 -0.265 18.751 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
99 M V30 7 N 6.767 0.259 17.805 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
100 M V30 8 C 5.637 0.861 18.103 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
101 M V30 9 C 5.189 0.976 19.412 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
102 M V30 10 C 5.964 0.425 20.434 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
103 M V30 11 C 5.528 0.522 21.894 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
104 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
105 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
106 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
107 M V30 2 2 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
108 M V30 3 1 2 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
109 M V30 4 1 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
110 M V30 5 2 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
111 M V30 6 1 5 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
112 M V30 7 1 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
113 M V30 8 2 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
114 M V30 9 1 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
115 M V30 10 2 10 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
116 M V30 11 1 10 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
117 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
118 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
119 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
120 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
121
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
122 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
123
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
124 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
125 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
126 M V30 COUNTS 14 14 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
127 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
128 M V30 1 C 11.659 -1.502 21.806 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
129 M V30 2 O 12.321 -1.637 23.035 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
130 M V30 3 C 13.073 -0.525 23.444 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
131 M V30 4 O 14.218 -0.657 23.684 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
132 M V30 5 C 12.42 0.849 23.571 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
133 M V30 6 C 11.17 0.983 24.168 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
134 M V30 7 C 10.588 2.24 24.264 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
135 M V30 8 C 11.27 3.343 23.759 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
136 M V30 9 C 12.512 3.207 23.159 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
137 M V30 10 C 13.085 1.956 23.065 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
138 M V30 11 S 10.543 4.988 23.864 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
139 M V30 12 O 11.527 6.005 23.481 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
140 M V30 13 O 10.243 5.326 25.257 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
141 M V30 14 N 9.156 5.076 22.863 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
142 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
143 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
144 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
145 M V30 2 1 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
146 M V30 3 2 3 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
147 M V30 4 1 3 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
148 M V30 5 2 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
149 M V30 6 1 5 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
150 M V30 7 1 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
151 M V30 8 2 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
152 M V30 9 1 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
153 M V30 10 1 8 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
154 M V30 11 2 10 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
155 M V30 12 2 11 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
156 M V30 13 2 11 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
157 M V30 14 1 11 14 CFG=6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
158 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
159 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
160 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
161 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
162
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
163 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
164
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
165 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
166 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
167 M V30 COUNTS 15 16 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
168 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
169 M V30 1 C 9.935 -0.519 25.099 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
170 M V30 2 N 11.151 -0.499 24.314 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
171 M V30 3 C 11.474 -1.689 23.578 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
172 M V30 4 C 12.697 -1.643 22.689 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
173 M V30 5 C 13.671 -0.515 22.98 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
174 M V30 6 C 12.922 0.832 23.205 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
175 M V30 7 C 13.477 2.046 22.748 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
176 M V30 8 C 12.789 3.242 22.951 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
177 M V30 9 C 11.542 3.203 23.613 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
178 M V30 10 C 10.985 2.006 24.067 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
179 M V30 11 C 11.683 0.797 23.859 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
180 M V30 12 S 10.612 4.716 23.911 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
181 M V30 13 O 10.162 4.686 25.304 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
182 M V30 14 O 9.335 4.69 23.184 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
183 M V30 15 N 11.566 6.082 23.538 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
184 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
185 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
186 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
187 M V30 2 1 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
188 M V30 3 1 2 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
189 M V30 4 1 3 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
190 M V30 5 1 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
191 M V30 6 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
192 M V30 7 2 11 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
193 M V30 8 1 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
194 M V30 9 2 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
195 M V30 10 1 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
196 M V30 11 2 9 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
197 M V30 12 1 9 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
198 M V30 13 1 11 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
199 M V30 14 2 12 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
200 M V30 15 2 12 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
201 M V30 16 1 12 15 CFG=1
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
202 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
203 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
204 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
205 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
206
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
207 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
208
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
209 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
210 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
211 M V30 COUNTS 11 11 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
212 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
213 M V30 1 C 8.94 -0.033 27.796 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
214 M V30 2 C 9.063 -0.505 26.355 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
215 M V30 3 N 10.132 0.251 25.738 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
216 M V30 4 C 10.93 -0.252 24.643 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
217 M V30 5 C 10.571 -1.39 23.931 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
218 M V30 6 C 11.365 -1.819 22.878 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
219 M V30 7 C 12.505 -1.087 22.565 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
220 M V30 8 C 13.425 -1.516 21.429 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
221 M V30 9 N 14.117 -1.821 20.577 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
222 M V30 10 C 12.797 0.04 23.321 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
223 M V30 11 N 12.014 0.425 24.323 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
224 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
225 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
226 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
227 M V30 2 1 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
228 M V30 3 1 3 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
229 M V30 4 2 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
230 M V30 5 1 4 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
231 M V30 6 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
232 M V30 7 2 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
233 M V30 8 1 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
234 M V30 9 1 7 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
235 M V30 10 3 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
236 M V30 11 2 11 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
237 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
238 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
239 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
240 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
241
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
242 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
243
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
244 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
245 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
246 M V30 COUNTS 18 19 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
247 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
248 M V30 1 C 5.859 3.541 30.972 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
249 M V30 2 N 6.082 2.675 29.814 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
250 M V30 3 O 7.275 -1.828 28.156 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
251 M V30 4 C 5.517 1.348 30.044 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
252 M V30 5 N 6.991 0.428 28.289 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
253 M V30 6 O 8.891 -1.708 26.008 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
254 M V30 7 C 5.62 0.5 28.799 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
255 M V30 8 C 7.746 1.686 28.303 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
256 M V30 9 C 7.508 2.52 29.544 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
257 M V30 10 C 7.511 -0.691 27.746 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
258 M V30 11 C 8.362 -0.487 26.504 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
259 M V30 12 C 10.016 -1.615 25.229 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
260 M V30 13 C 10.582 -2.755 24.68 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
261 M V30 14 C 11.719 -2.642 23.894 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
262 M V30 15 C 12.315 -1.42 23.641 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
263 M V30 16 C 13.552 -1.313 22.788 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
264 M V30 17 C 11.739 -0.297 24.197 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
265 M V30 18 C 10.602 -0.379 24.981 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
266 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
267 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
268 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
269 M V30 2 1 2 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
270 M V30 3 1 2 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
271 M V30 4 2 3 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
272 M V30 5 1 4 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
273 M V30 6 1 10 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
274 M V30 7 1 7 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
275 M V30 8 1 5 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
276 M V30 9 1 6 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
277 M V30 10 1 6 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
278 M V30 11 1 9 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
279 M V30 12 1 10 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
280 M V30 13 2 12 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
281 M V30 14 1 12 18
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
282 M V30 15 1 13 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
283 M V30 16 2 14 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
284 M V30 17 1 15 16
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
285 M V30 18 1 15 17
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
286 M V30 19 2 18 17
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
287 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
288 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
289 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
290 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
291
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
292 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
293
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
294 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
295 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
296 M V30 COUNTS 13 14 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
297 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
298 M V30 1 O 9.065 -4.737 27.698 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
299 M V30 2 C 9.263 -5.04 26.338 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
300 M V30 3 C 10.552 -4.538 25.949 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
301 M V30 4 C 10.481 -3.038 25.685 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
302 M V30 5 N 9.73 -2.784 24.499 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
303 M V30 6 C 9.686 -1.617 24.127 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
304 M V30 7 C 11.077 -1.232 23.612 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
305 M V30 8 C 11.969 -0.132 24.171 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
306 M V30 9 C 13.203 -0.089 23.441 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
307 M V30 10 S 13.207 -1.225 22.285 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
308 M V30 11 C 11.755 -1.89 22.536 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
309 M V30 12 C 8.56 -3.621 24.346 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
310 M V30 13 C 8.175 -4.483 25.564 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
311 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
312 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
313 M V30 1 1 2 1 CFG=1
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
314 M V30 2 1 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
315 M V30 3 1 2 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
316 M V30 4 1 3 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
317 M V30 5 1 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
318 M V30 6 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
319 M V30 7 1 5 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
320 M V30 8 1 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
321 M V30 9 1 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
322 M V30 10 2 7 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
323 M V30 11 2 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
324 M V30 12 1 9 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
325 M V30 13 1 11 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
326 M V30 14 1 13 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
327 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
328 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
329 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
330 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
331
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
332 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
333
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
334 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
335 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
336 M V30 COUNTS 16 17 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
337 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
338 M V30 1 O 9.35 0.582 20.901 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
339 M V30 2 C 8.819 -0.394 21.324 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
340 M V30 3 N 9.475 -1.174 22.337 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
341 M V30 4 C 10.748 -0.702 22.795 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
342 M V30 5 C 11.904 -1.071 22.128 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
343 M V30 6 C 13.127 -0.595 22.568 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
344 M V30 7 C 13.175 0.253 23.664 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
345 M V30 8 C 12.006 0.622 24.323 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
346 M V30 9 C 10.786 0.145 23.888 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
347 M V30 10 N 7.525 -0.84 20.854 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
348 M V30 11 C 6.799 -0.121 19.829 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
349 M V30 12 C 5.592 0.482 20.163 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
350 M V30 13 C 4.918 1.164 19.155 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
351 M V30 14 C 5.47 1.184 17.877 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
352 M V30 15 N 6.614 0.589 17.611 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
353 M V30 16 C 7.294 -0.056 18.533 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
354 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
355 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
356 M V30 1 2 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
357 M V30 2 1 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
358 M V30 3 1 2 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
359 M V30 4 1 3 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
360 M V30 5 2 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
361 M V30 6 1 4 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
362 M V30 7 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
363 M V30 8 2 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
364 M V30 9 1 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
365 M V30 10 2 9 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
366 M V30 11 1 10 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
367 M V30 12 2 11 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
368 M V30 13 1 11 16
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
369 M V30 14 1 12 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
370 M V30 15 2 13 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
371 M V30 16 1 14 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
372 M V30 17 2 16 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
373 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
374 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
375 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
376 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
377
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
378 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
379
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
380 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
381 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
382 M V30 COUNTS 18 19 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
383 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
384 M V30 1 O 3.017 1.331 24.236 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
385 M V30 2 C 3.052 2.178 23.393 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
386 M V30 3 N 4.193 2.316 22.503 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
387 M V30 4 C 5.325 1.419 22.576 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
388 M V30 5 C 4.994 0.189 21.735 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
389 M V30 6 C 5.415 0.311 20.271 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
390 M V30 7 C 6.482 -0.459 19.805 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
391 M V30 8 C 6.86 -0.34 18.474 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
392 M V30 9 N 6.222 0.474 17.664 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
393 M V30 10 C 5.19 1.211 18.08 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
394 M V30 11 C 4.743 1.17 19.397 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
395 M V30 12 N 1.974 3.125 23.19 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
396 M V30 13 C 0.779 3.164 24.006 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
397 M V30 14 C 0.674 4.602 24.521 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
398 M V30 15 C -0.645 4.853 25.235 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
399 M V30 16 C -1.817 4.544 24.313 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
400 M V30 17 C -1.766 3.115 23.79 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
401 M V30 18 C -0.417 2.761 23.156 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
402 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
403 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
404 M V30 1 2 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
405 M V30 2 1 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
406 M V30 3 1 2 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
407 M V30 4 1 3 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
408 M V30 5 1 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
409 M V30 6 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
410 M V30 7 2 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
411 M V30 8 1 6 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
412 M V30 9 1 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
413 M V30 10 2 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
414 M V30 11 1 9 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
415 M V30 12 2 11 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
416 M V30 13 1 13 12 CFG=6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
417 M V30 14 1 13 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
418 M V30 15 1 13 18
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
419 M V30 16 1 14 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
420 M V30 17 1 15 16
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
421 M V30 18 1 16 17
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
422 M V30 19 1 18 17
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
423 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
424 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
425 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
426 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
427
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
428 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
429
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
430 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
431 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
432 M V30 COUNTS 16 17 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
433 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
434 M V30 1 O 9.383 0.876 21.023 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
435 M V30 2 C 8.815 0.136 21.759 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
436 M V30 3 C 9.393 -0.317 23.094 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
437 M V30 4 C 10.919 -0.31 23.071 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
438 M V30 5 C 11.442 -1.375 22.111 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
439 M V30 6 C 12.951 -1.551 22.211 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
440 M V30 7 C 13.435 -1.707 23.642 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
441 M V30 8 C 12.921 -0.542 24.471 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
442 M V30 9 C 11.405 -0.568 24.489 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
443 M V30 10 N 7.535 -0.369 21.378 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
444 M V30 11 C 6.968 0.067 20.143 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
445 M V30 12 C 5.729 0.697 20.192 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
446 M V30 13 C 5.209 1.113 18.967 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
447 M V30 14 C 5.945 0.893 17.814 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
448 M V30 15 N 7.127 0.298 17.845 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
449 M V30 16 C 7.663 -0.116 18.963 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
450 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
451 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
452 M V30 1 2 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
453 M V30 2 1 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
454 M V30 3 1 2 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
455 M V30 4 1 4 3 CFG=1
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
456 M V30 5 1 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
457 M V30 6 1 4 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
458 M V30 7 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
459 M V30 8 1 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
460 M V30 9 1 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
461 M V30 10 1 9 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
462 M V30 11 1 10 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
463 M V30 12 2 11 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
464 M V30 13 1 11 16
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
465 M V30 14 1 12 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
466 M V30 15 2 13 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
467 M V30 16 1 14 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
468 M V30 17 2 16 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
469 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
470 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
471 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
472 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
473
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
474 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
475
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
476 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
477 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
478 M V30 COUNTS 13 14 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
479 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
480 M V30 1 N 10.317 3.011 22.249 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
481 M V30 2 C 9.529 1.771 22.243 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
482 M V30 3 O 9.193 1.272 21.189 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
483 M V30 4 C 9.148 1.108 23.61 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
484 M V30 5 C 7.824 1.011 23.765 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
485 M V30 6 C 7.435 -0.497 23.348 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
486 M V30 7 C 8.803 -1.188 23.006 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
487 M V30 8 C 9.726 -0.454 23.685 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
488 M V30 9 C 11.151 -0.536 23.085 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
489 M V30 10 C 12.157 0.387 23.463 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
490 M V30 11 C 13.411 0.18 22.836 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
491 M V30 12 S 13.216 -1.212 21.792 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
492 M V30 13 C 11.529 -1.529 22.159 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
493 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
494 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
495 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
496 M V30 2 2 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
497 M V30 3 1 4 2 CFG=6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
498 M V30 4 1 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
499 M V30 5 1 4 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
500 M V30 6 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
501 M V30 7 1 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
502 M V30 8 1 8 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
503 M V30 9 1 8 9 CFG=6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
504 M V30 10 1 9 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
505 M V30 11 2 9 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
506 M V30 12 2 10 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
507 M V30 13 1 11 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
508 M V30 14 1 13 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
509 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
510 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
511 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
512 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
513
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
514 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
515
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
516 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
517 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
518 M V30 COUNTS 11 11 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
519 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
520 M V30 1 N 9.501 5.033 22.996 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
521 M V30 2 C 12.59 0.982 23.125 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
522 M V30 3 O 10.347 5.085 25.299 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
523 M V30 4 C 11.351 1.047 23.77 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
524 M V30 5 O 11.707 6.042 23.503 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
525 M V30 6 C 10.81 2.319 24.039 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
526 M V30 7 C 11.481 3.508 23.675 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
527 M V30 8 C 12.725 3.378 23.04 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
528 M V30 9 C 13.286 2.131 22.766 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
529 M V30 10 Br 13.39 -0.768 22.661 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
530 M V30 11 S 10.82 5.03 23.971 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
531 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
532 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
533 M V30 1 1 11 1 CFG=6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
534 M V30 2 2 2 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
535 M V30 3 1 2 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
536 M V30 4 1 2 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
537 M V30 5 2 11 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
538 M V30 6 1 4 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
539 M V30 7 2 11 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
540 M V30 8 2 6 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
541 M V30 9 1 11 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
542 M V30 10 1 7 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
543 M V30 11 2 9 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
544 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
545 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
546 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
547 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
548
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
549 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
550
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
551 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
552 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
553 M V30 COUNTS 7 7 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
554 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
555 M V30 1 N 3.785 2.023 19.567 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
556 M V30 2 C 4.751 1.187 19.156 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
557 M V30 3 C 5.193 0.102 19.956 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
558 M V30 4 N 6.118 -0.771 19.531 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
559 M V30 5 C 6.631 -0.544 18.275 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
560 M V30 6 N 6.296 0.461 17.443 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
561 M V30 7 C 5.36 1.316 17.878 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
562 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
563 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
564 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
565 M V30 2 2 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
566 M V30 3 1 2 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
567 M V30 4 1 3 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
568 M V30 5 2 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
569 M V30 6 1 5 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
570 M V30 7 2 7 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
571 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
572 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
573 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
574 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
575
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
576 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
577
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
578 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
579 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
580 M V30 COUNTS 15 16 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
581 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
582 M V30 1 N 9.956 1.422 21.355 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
583 M V30 2 C 9.817 0.455 21.963 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
584 M V30 3 O 7.362 -5.927 25.41 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
585 M V30 4 C 9.649 -0.698 22.751 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
586 M V30 5 N 10.264 -1.84 22.326 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
587 M V30 6 C 8.945 -0.599 23.939 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
588 M V30 7 N 9.593 -4.099 25.24 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
589 M V30 8 C 8.874 -1.71 24.773 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
590 M V30 9 C 9.513 -2.915 24.415 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
591 M V30 10 C 10.185 -2.902 23.147 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
592 M V30 11 C 9.955 -5.417 24.647 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
593 M V30 12 C 8.966 -5.922 23.59 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
594 M V30 13 C 7.501 -5.707 24.011 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
595 M V30 14 C 7.351 -4.8 26.252 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
596 M V30 15 C 8.767 -4.208 26.474 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
597 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
598 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
599 M V30 1 3 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
600 M V30 2 1 2 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
601 M V30 3 1 3 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
602 M V30 4 1 3 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
603 M V30 5 2 4 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
604 M V30 6 1 4 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
605 M V30 7 1 5 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
606 M V30 8 2 6 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
607 M V30 9 1 7 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
608 M V30 10 1 7 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
609 M V30 11 1 7 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
610 M V30 12 1 8 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
611 M V30 13 2 10 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
612 M V30 14 1 11 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
613 M V30 15 1 13 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
614 M V30 16 1 14 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
615 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
616 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
617 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
618 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
619
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
620 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
621
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
622 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
623 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
624 M V30 COUNTS 19 21 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
625 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
626 M V30 1 C 13.913 -1.259 23.223 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
627 M V30 2 N 12.511 -0.97 23.531 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
628 M V30 3 O 9.1 1.255 21.153 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
629 M V30 4 C 11.615 -1.933 22.877 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
630 M V30 5 N 9.924 -0.228 22.633 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
631 M V30 6 C 10.165 -1.584 23.119 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
632 M V30 7 N 6.783 0.288 17.839 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
633 M V30 8 C 10.742 0.736 23.359 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
634 M V30 9 N 4.786 1.469 18.505 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
635 M V30 10 C 12.197 0.405 23.135 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
636 M V30 11 C 9.159 0.102 21.578 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
637 M V30 12 C 8.378 -1.009 20.894 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
638 M V30 13 C 7.526 -0.403 19.832 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
639 M V30 14 C 7.768 -0.404 18.491 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
640 M V30 15 C 5.886 0.747 18.755 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
641 M V30 16 C 4.072 1.805 19.587 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
642 M V30 17 C 4.405 1.463 20.898 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
643 M V30 18 C 5.548 0.73 21.135 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
644 M V30 19 C 6.323 0.348 20.033 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
645 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
646 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
647 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
648 M V30 2 1 2 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
649 M V30 3 1 2 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
650 M V30 4 2 3 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
651 M V30 5 1 4 6
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
652 M V30 6 1 11 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
653 M V30 7 1 6 5
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
654 M V30 8 1 5 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
655 M V30 9 1 7 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
656 M V30 10 1 7 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
657 M V30 11 1 10 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
658 M V30 12 2 15 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
659 M V30 13 1 9 16
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
660 M V30 14 1 11 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
661 M V30 15 1 12 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
662 M V30 16 2 14 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
663 M V30 17 1 13 19
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
664 M V30 18 1 15 19
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
665 M V30 19 2 16 17
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
666 M V30 20 1 17 18
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
667 M V30 21 2 19 18
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
668 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
669 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
670 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
671 $$$$
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
672
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
673 OpenBabel04062010473D
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
674
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
675 0 0 0 0 0 999 V3000
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
676 M V30 BEGIN CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
677 M V30 COUNTS 18 19 0 0 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
678 M V30 BEGIN ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
679 M V30 1 N 8.542 0.585 24.925 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
680 M V30 2 C 7.794 1.345 24.024 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
681 M V30 3 O 8.264 2.345 23.458 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
682 M V30 4 C 9.926 0.918 25.249 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
683 M V30 5 N 14.06 -1.853 20.555 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
684 M V30 6 O 3.564 0.957 23.673 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
685 M V30 7 C 10.845 0.299 24.235 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
686 M V30 8 N 6.425 0.845 23.815 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
687 M V30 9 C 12.007 0.962 23.85 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
688 M V30 10 C 12.855 0.386 22.907 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
689 M V30 11 C 12.521 -0.849 22.343 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
690 M V30 12 C 13.358 -1.419 21.358 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
691 M V30 13 C 11.363 -1.521 22.729 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
692 M V30 14 C 10.527 -0.946 23.677 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
693 M V30 15 C 5.572 0.728 25.043 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
694 M V30 16 C 4.14 0.228 24.742 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
695 M V30 17 C 4.307 0.927 22.472 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
696 M V30 18 C 5.702 1.537 22.715 0
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
697 M V30 END ATOM
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
698 M V30 BEGIN BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
699 M V30 1 1 1 2
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
700 M V30 2 1 1 4
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
701 M V30 3 2 2 3
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
702 M V30 4 1 2 8
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
703 M V30 5 1 4 7
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
704 M V30 6 3 5 12
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
705 M V30 7 1 6 16
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
706 M V30 8 1 6 17
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
707 M V30 9 2 7 9
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
708 M V30 10 1 7 14
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
709 M V30 11 1 8 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
710 M V30 12 1 8 18
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
711 M V30 13 1 9 10
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
712 M V30 14 2 10 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
713 M V30 15 1 12 11
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
714 M V30 16 1 11 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
715 M V30 17 2 14 13
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
716 M V30 18 1 16 15
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
717 M V30 19 1 17 18
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
718 M V30 END BOND
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
719 M V30 END CTAB
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
720 M END
309fd04bcfd2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
bgruening
parents:
diff changeset
721 $$$$