Mercurial > repos > bgruening > sygma

annotate test-data/i.sdf @ 1:0e330829de40 draft default tip

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/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
author bgruening
date Sun, 15 Mar 2020 13:18:38 -0400
parents a2369e86bc48
children
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a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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1 2244
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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2 OpenBabel07101213142D
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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3
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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4 21 21 0 0 0 0 0 0 0 0999 V2000
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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5 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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6 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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7 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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8 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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9 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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10 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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11 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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12 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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13 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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14 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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15 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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16 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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17 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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18 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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19 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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20 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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21 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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22 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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23 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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24 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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25 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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26 1 5 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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27 1 12 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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28 2 11 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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29 2 21 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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30 3 11 2 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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31 4 12 2 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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32 5 6 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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33 5 7 2 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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34 6 8 2 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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35 6 11 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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36 7 9 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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37 7 14 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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38 8 10 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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39 8 15 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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40 9 10 2 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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41 9 16 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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42 10 17 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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43 12 13 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
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44 13 18 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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45 13 19 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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46 13 20 1 0 0 0 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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47 M END
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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48 > <PUBCHEM_COMPOUND_CID>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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49 2244
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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50
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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51 > <PUBCHEM_COMPOUND_CANONICALIZED>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
52 1
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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53
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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54 > <PUBCHEM_CACTVS_COMPLEXITY>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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55 212
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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56
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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57 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
58 4
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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diff changeset
59
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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60 > <PUBCHEM_CACTVS_HBOND_DONOR>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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diff changeset
61 1
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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62
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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63 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
64 3
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
65
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
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66 > <PUBCHEM_CACTVS_SUBSKEYS>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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67 AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
68
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
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69 > <PUBCHEM_IUPAC_OPENEYE_NAME>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
70 2-acetoxybenzoic acid
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
71
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
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72 > <PUBCHEM_IUPAC_CAS_NAME>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
73 2-acetyloxybenzoic acid
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
74
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
75 > <PUBCHEM_IUPAC_NAME>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
76 2-acetyloxybenzoic acid
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
77
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
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78 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
79 2-acetyloxybenzoic acid
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
80
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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81 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
82 2-acetoxybenzoic acid
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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83
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
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diff changeset
84 > <PUBCHEM_IUPAC_INCHI>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
85 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
86
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
87 > <PUBCHEM_IUPAC_INCHIKEY>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
88 BSYNRYMUTXBXSQ-UHFFFAOYSA-N
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
89
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
90 > <PUBCHEM_XLOGP3>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
91 1.2
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
92
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
93 > <PUBCHEM_EXACT_MASS>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
94 180.042259
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
95
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
96 > <PUBCHEM_MOLECULAR_FORMULA>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
97 C9H8O4
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
98
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
99 > <PUBCHEM_MOLECULAR_WEIGHT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
100 180.15742
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
101
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
102 > <PUBCHEM_OPENEYE_CAN_SMILES>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
103 CC(=O)OC1=CC=CC=C1C(=O)O
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
104
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
105 > <PUBCHEM_OPENEYE_ISO_SMILES>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
106 CC(=O)OC1=CC=CC=C1C(=O)O
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
107
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
108 > <PUBCHEM_CACTVS_TPSA>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
109 63.6
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
110
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
111 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
112 180.042259
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
113
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
114 > <PUBCHEM_TOTAL_CHARGE>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
115 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
116
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
117 > <PUBCHEM_HEAVY_ATOM_COUNT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
118 13
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
119
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
120 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
121 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
122
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
123 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
124 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
125
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
126 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
127 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
128
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
129 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
130 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
131
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
132 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
133 0
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
134
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
135 > <PUBCHEM_COMPONENT_COUNT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
136 1
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
137
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
138 > <PUBCHEM_CACTVS_TAUTO_COUNT>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
139 1
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
140
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
141 > <PUBCHEM_COORDINATE_TYPE>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
142 1
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
143 5
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
144 255
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
145
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
146 > <PUBCHEM_BONDANNOTATIONS>
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
147 5 6 8
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
148 5 7 8
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
149 6 8 8
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
150 7 9 8
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
151 8 10 8
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
152 9 10 8
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
153
a2369e86bc48 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 2bf5c0cc96e8768a36219297eab1e6cf3766651e"
bgruening
parents:
diff changeset
154 $$$$