annotate test-data/10mol.sdf @ 2:d074b0c2b54f draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 7efc367809c29ff5939ea971bd00c69b7f9f5903"
author bgruening
date Wed, 06 Nov 2019 13:59:30 -0500
parents ea68b86303e2
children
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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2 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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4 26 30 0 0 0 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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5 -8.6396 0.9568 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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6 -7.6023 1.5602 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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7 -7.6071 3.0602 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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8 -6.3104 3.8143 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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9 -5.0090 3.0685 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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10 -5.0040 1.5682 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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11 -6.3008 0.8143 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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12 -3.7006 0.8244 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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13 -3.7006 -0.6045 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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14 -2.4915 -1.3190 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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15 -2.5059 -2.8197 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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16 -1.2156 -3.5847 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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17 -1.2329 -5.0846 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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18 -2.5404 -5.8196 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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19 -3.8308 -5.0547 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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20 -3.8135 -3.5548 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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21 -1.2274 -0.6045 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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22 0.0000 -1.3190 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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23 1.2274 -0.6045 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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24 2.4732 -1.3190 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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25 3.7372 -0.6045 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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26 3.7372 0.8244 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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27 2.4732 1.5389 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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28 1.2274 0.8244 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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29 -1.2274 0.8244 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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30 -2.4915 1.5389 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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31 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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32 2 3 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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33 3 4 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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34 4 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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35 5 6 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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36 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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37 2 7 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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38 6 8 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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39 8 9 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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40 9 10 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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41 10 11 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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42 11 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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43 12 13 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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44 13 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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45 14 15 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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46 15 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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47 11 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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48 10 17 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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49 17 18 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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50 18 19 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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51 19 20 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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52 20 21 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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53 21 22 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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54 22 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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55 23 24 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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56 19 24 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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57 24 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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58 17 25 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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59 25 26 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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60 8 26 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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61 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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62 > <mr_id>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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63 4358263
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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64
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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65 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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68 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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70 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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72 43 51 0 0 1 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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73 -4.7204 3.3431 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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74 -4.1471 2.2890 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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75 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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76 -1.8100 3.5000 0.0000 C 0 0 1 0 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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77 -0.2400 3.5200 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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78 0.5000 2.1800 0.0000 C 0 0 1 0 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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79 -1.0600 2.1800 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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80 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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81 -3.0300 0.9300 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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82 -0.9800 -0.7800 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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83 -2.1300 -1.4600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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84 -3.3200 -0.7600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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85 -4.5500 -1.4800 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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86 -4.5800 -2.7700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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87 -3.3400 -3.4700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
88 -2.1300 -2.7900 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
89 0.2400 -2.7700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
90 1.4300 -3.4700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
91 1.7600 -4.9700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
92 3.2600 -5.0800 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
93 3.8500 -3.6300 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
94 4.9971 -3.2777 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
95 2.6600 -2.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
96 2.6800 -1.4600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
97 3.7900 0.5600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
98 4.9600 1.2800 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
99 4.9600 2.6300 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
100 3.8100 3.2900 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
101 2.6400 2.5900 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
102 2.6400 1.2400 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
103 1.4900 0.5400 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
104 1.4500 -0.7600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
105 0.2400 -1.4400 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
106 -2.5511 4.8030 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
107 -1.9442 5.8382 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
108 -4.0519 4.8135 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
109 -4.6588 3.7783 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
110 -4.7941 6.1180 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
111 -6.2940 6.1306 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
112 -7.0331 7.4359 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
113 -6.2722 8.7286 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
114 -4.7723 8.7160 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
115 -4.0332 7.4108 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
116 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
117 3 2 1 6
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
118 3 4 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
119 4 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
120 6 5 1 6
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
121 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
122 7 8 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
123 3 8 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
124 8 9 1 1
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
125 8 10 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
126 10 11 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
127 11 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
128 12 13 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
129 13 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
130 14 15 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
131 15 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
132 11 16 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
133 16 17 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
134 17 18 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
135 18 19 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
136 19 20 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
137 20 21 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
138 21 22 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
139 21 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
140 18 23 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
141 23 24 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
142 24 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
143 25 26 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
144 26 27 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
145 27 28 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
146 28 29 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
147 29 30 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
148 25 30 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
149 30 31 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
150 6 31 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
151 31 32 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
152 24 32 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
153 32 33 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
154 10 33 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
155 17 33 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
156 4 34 1 6
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
157 34 35 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
158 34 36 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
159 36 37 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
160 36 38 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
161 38 39 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
162 39 40 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
166 38 43 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
167 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
170
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bgruening
parents:
diff changeset
171 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
174 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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parents:
diff changeset
175
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
176 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
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parents:
diff changeset
177
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
178 25 28 0 0 0 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
179 -6.2193 5.8633 0.0000 Cl 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
180 -5.1815 5.2608 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
181 -3.8807 6.0076 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
182 -2.5835 5.2544 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
183 -2.5870 3.7544 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
184 -1.2907 2.9981 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
185 -1.2964 1.4973 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
186 -2.6111 0.7486 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
187 -2.6111 -0.7486 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
188 -1.2964 -1.4973 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
189 -1.2907 -2.9981 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
190 -2.5870 -3.7544 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
191 -2.5835 -5.2544 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
192 -3.8807 -6.0076 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
193 -5.1815 -5.2608 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
194 -5.1852 -3.7608 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
195 -3.8880 -3.0076 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
196 0.0000 -0.7486 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
197 1.2964 -1.4973 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
198 2.5929 -0.7486 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
199 2.5929 0.7486 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
200 1.2964 1.4973 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
201 0.0000 0.7486 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
202 -3.8880 3.0076 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
203 -5.1852 3.7608 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
204 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
205 2 3 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
206 3 4 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
207 4 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
208 5 6 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
209 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
210 7 8 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
211 8 9 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
212 9 10 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
213 10 11 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
214 11 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
215 12 13 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
216 13 14 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
217 14 15 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
218 15 16 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
219 16 17 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
220 12 17 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
221 10 18 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
222 18 19 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
223 19 20 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
224 20 21 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
225 21 22 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
226 22 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
227 7 23 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
228 18 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
229 5 24 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
230 24 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
231 2 25 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
232 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
233 > <mr_id>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
234 4027
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
235
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
236 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
237 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
238
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
239 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
240
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
241 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
242
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
243 26 28 0 0 1 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
244 -1.2878 3.1508 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
245 -2.3292 3.7470 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
247 -4.9300 3.7369 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
248 -4.9364 4.9369 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
249 -3.6187 1.4919 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
251 -2.3155 -0.7475 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
252 -1.0028 -1.5132 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
253 -0.9971 -3.0138 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
254 -2.2935 -3.7700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
255 -2.2878 -5.2708 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
256 -3.5824 -6.0284 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
257 -3.5736 -7.5284 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
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diff changeset
258 -2.2702 -8.2708 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
259 -0.9756 -7.5132 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
260 -0.9844 -6.0132 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
261 0.2917 -0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
262 1.7138 -1.2033 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
263 2.5889 0.0182 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
264 1.7138 1.2033 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
265 2.1812 2.6271 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
266 3.3556 2.8737 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
267 1.3808 3.5211 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
268 0.2917 0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
269 -1.0028 1.5132 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
270 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
271 2 3 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
272 3 4 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
273 4 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
274 3 6 1 1
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
275 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
276 7 8 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
277 8 9 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
278 9 10 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
279 10 11 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
280 11 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
281 12 13 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
282 13 14 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
283 14 15 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
284 15 16 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
285 16 17 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
286 12 17 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
287 9 18 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
288 18 19 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
289 19 20 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
290 20 21 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
291 21 22 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
292 22 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
293 22 24 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
294 21 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
295 18 25 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
296 25 26 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
297 7 26 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
298 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
299 > <mr_id>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
300 600
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
301
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
302 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
303 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
304
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
305 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
306
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
307 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
308
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
309 25 28 0 0 0 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
310 2.3383 -1.3500 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
311 1.2990 -0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
312 1.2990 0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
313 0.0000 1.5000 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
314 -1.2990 0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
315 -1.2990 -0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
316 0.0000 -1.5000 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
317 -2.5987 1.5004 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
318 -2.7390 2.9810 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
319 -4.2067 3.2905 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
320 -4.9546 1.9903 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
321 -3.9492 0.8772 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
322 -6.4469 1.8311 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
323 -7.4153 2.9701 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
324 -8.8906 2.6991 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
325 -9.3937 1.2860 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
326 -8.4213 0.1438 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
327 -6.9460 0.4147 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
328 -4.8193 4.6606 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
329 -4.0353 5.9336 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
330 -4.7489 7.2530 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
331 -6.2483 7.2947 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
332 -6.8192 8.3502 0.0000 F 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
333 -7.0341 6.0170 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
334 -6.3205 4.6976 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
335 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
336 2 3 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
337 3 4 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
338 4 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
339 5 6 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
340 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
341 2 7 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
342 5 8 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
343 8 9 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
346 11 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
347 8 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
351 15 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
352 16 17 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
354 13 18 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
355 10 19 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
356 19 20 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
357 20 21 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
358 21 22 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
359 22 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
360 22 24 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
361 24 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
362 19 25 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
363 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
364 > <mr_id>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
365 8393
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
366
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
367 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
368 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
369
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
370 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
371
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
372 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
373
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
374 27 30 0 0 0 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
375 3.6375 -0.9049 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
376 2.5973 -1.5031 0.0000 S 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
377 2.5956 -2.7031 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
378 1.2990 -0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
379 1.2990 0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
380 0.0000 1.5000 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
381 -1.2990 0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
382 -1.2990 -0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
383 0.0000 -1.5000 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
384 -2.5987 1.5004 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
385 -2.7390 2.9810 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
386 -4.2067 3.2905 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
387 -4.9546 1.9903 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
388 -3.9492 0.8772 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
389 -6.4469 1.8311 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
390 -7.4153 2.9701 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
391 -8.8906 2.6991 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
392 -9.3937 1.2860 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
393 -8.4213 0.1438 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
394 -6.9460 0.4147 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
395 -4.8193 4.6606 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
396 -4.0353 5.9336 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
397 -4.7489 7.2530 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
398 -6.2483 7.2947 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
399 -6.8192 8.3502 0.0000 F 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
400 -7.0341 6.0170 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
401 -6.3205 4.6976 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
402 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
403 2 3 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
404 2 4 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
405 4 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
407 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
409 8 9 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
410 4 9 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
413 11 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
415 13 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
416 10 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
417 13 15 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
418 15 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
419 16 17 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
420 17 18 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
422 19 20 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
423 15 20 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
424 12 21 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
425 21 22 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
426 22 23 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
427 23 24 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
428 24 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
431 21 27 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
434 3250
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
436 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
437 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
439 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
446 -12.5918 2.7091 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
447 -10.4606 1.7327 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
448 -9.6699 0.4580 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
449 -8.1707 0.5054 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
450 -7.4652 1.8235 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
451 -8.2527 3.1022 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
452 -9.7520 3.0548 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
453 -5.9730 1.9836 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
454 -4.9669 0.8711 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
455 -3.6168 1.4950 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
456 -3.7580 2.9756 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
457 -5.2259 3.2843 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
458 -2.6389 3.9757 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
459 -1.1867 3.6217 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
460 -0.1511 4.7069 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
461 -0.5731 6.1463 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
462 -2.0307 6.5006 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
463 -3.0662 5.4154 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
464 -2.3155 0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
465 -2.3155 -0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
466 -1.0028 -1.5132 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
467 0.2917 -0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
468 1.7138 -1.2033 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
469 2.5889 0.0182 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
470 1.7138 1.2033 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
471 0.2917 0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
472 -1.0028 1.5132 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
473 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
475 2 4 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
476 4 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
477 5 6 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
478 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
479 7 8 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
480 8 9 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
481 4 9 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
482 7 10 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
483 10 11 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
484 11 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
485 12 13 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
486 13 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
487 10 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
488 13 15 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
489 15 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
490 16 17 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
491 17 18 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
492 18 19 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
493 19 20 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
494 15 20 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
496 21 22 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
497 22 23 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
498 23 24 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
499 24 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
500 25 26 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
501 26 27 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
503 24 28 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
504 28 29 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
505 21 29 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
506 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
507 > <mr_id>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
509
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
510 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
511 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
512
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
513 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
515 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
516
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
517 32 34 0 0 0 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
518 3.6331 -3.6060 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
519 2.5951 -3.0039 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
520 2.5973 -1.5031 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
521 3.6375 -0.9049 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
522 1.2990 -0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
523 1.2990 0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
524 0.0000 1.5000 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
525 -0.0031 3.0008 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
526 -1.3039 3.7494 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
527 -1.3092 5.2494 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
528 -2.6108 5.9949 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
529 -3.9073 5.2404 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
530 -5.2112 5.9836 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
532 -6.5010 4.0269 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
533 -7.8111 5.9701 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
534 -9.1072 5.2134 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
535 -10.4114 5.9543 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
536 -11.7053 5.1953 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
537 -11.6949 3.6953 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
538 -12.7299 3.0882 0.0000 Cl 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
539 -10.3907 2.9543 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
540 -9.0969 3.7133 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
541 -10.3803 1.4536 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
542 -11.4150 0.8457 0.0000 F 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
543 -9.3367 0.8611 0.0000 F 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
544 -10.3714 0.2536 0.0000 F 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
545 -3.9021 3.7404 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
546 -2.6005 2.9949 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
547 -1.2990 0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
548 -1.2990 -0.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
549 0.0000 -1.5000 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
550 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
551 2 3 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
552 3 4 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
553 3 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
554 5 6 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
555 6 7 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
556 7 8 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
557 8 9 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
558 9 10 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
559 10 11 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
560 11 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
561 12 13 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
562 13 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
563 14 15 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
564 14 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
565 16 17 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
566 17 18 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
567 18 19 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
568 19 20 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
569 20 21 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
570 20 22 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
571 22 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
572 17 23 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
573 22 24 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
574 24 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
575 24 26 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
576 24 27 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
577 12 28 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
578 28 29 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
579 9 29 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
580 7 30 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
581 30 31 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
582 31 32 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
583 5 32 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
584 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
585 > <mr_id>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
586 4255941
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
587
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
588 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
589 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
590
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
591 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
592
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
593 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
594
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
595 35 42 0 0 1 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
596 -1.9455 5.8387 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
597 -2.5513 4.8029 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
598 -1.8100 3.5000 0.0000 C 0 0 2 0 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
599 -0.2400 3.5200 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
600 0.5000 2.1800 0.0000 C 0 0 1 0 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
601 -1.0600 2.1800 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
602 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
603 -3.0300 0.9300 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
604 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
605 -4.1471 2.2892 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
606 -4.7748 1.2665 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
607 -0.9800 -0.7800 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
608 -2.1300 -1.4600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
609 -3.3200 -0.7600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
610 -4.5500 -1.4800 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
611 -4.5800 -2.7700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
612 -3.3400 -3.4700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
613 -2.1300 -2.7900 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
614 0.2400 -2.7700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
615 1.4300 -3.4700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
616 1.7600 -4.9700 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
617 3.2600 -5.0800 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
618 3.8500 -3.6300 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
619 4.9971 -3.2777 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
620 2.6600 -2.7500 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
621 2.6800 -1.4600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
622 3.7900 0.5600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
623 4.9600 1.2800 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
624 4.9600 2.6300 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
625 3.8100 3.2900 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
626 2.6400 2.5900 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
627 2.6400 1.2400 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
628 1.4900 0.5400 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
629 1.4500 -0.7600 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
630 0.2400 -1.4400 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
631 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
632 3 2 1 6
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
633 3 4 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
634 5 4 1 6
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
635 5 6 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
636 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
637 7 8 1 1
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
638 7 9 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
639 3 9 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
640 9 10 1 6
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
641 10 11 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
642 7 12 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
643 12 13 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
644 13 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
645 14 15 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
646 15 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
647 16 17 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
648 17 18 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
649 13 18 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
650 18 19 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
651 19 20 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
652 20 21 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
653 21 22 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
654 22 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
655 23 24 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
656 23 25 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
657 20 25 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
658 25 26 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
659 26 27 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
660 27 28 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
661 28 29 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
662 29 30 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
663 30 31 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
665 27 32 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
666 32 33 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
667 5 33 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
668 33 34 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
669 26 34 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
670 34 35 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
671 12 35 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
672 19 35 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
673 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
674 > <mr_id>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
676
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
677 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
679
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
680 $$$$
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
681
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
682 SciTegic01171120562D
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
683
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
684 32 35 0 0 1 0 999 V2000
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
685 7.1381 -2.1568 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
686 6.0456 -2.6531 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
687 4.7409 -1.9129 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
688 3.6552 -2.9294 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
689 2.1855 -2.6254 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
690 1.7138 -1.2033 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
691 2.5889 0.0182 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
692 3.7889 0.0269 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
693 1.7138 1.2033 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
694 0.2917 0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
695 -1.0028 1.5132 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
696 -2.3155 0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
697 -2.3155 -0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
698 -3.3560 -1.3452 0.0000 F 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
699 -1.0028 -1.5132 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
700 0.2917 -0.7475 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
701 4.2542 -4.2907 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
702 3.6559 -5.3308 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
703 5.7448 -4.1226 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
704 6.7580 -5.2264 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
705 6.3978 -6.3710 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
706 8.2231 -4.9012 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
707 9.2380 -6.0068 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
709 11.0634 -4.5369 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
710 11.7181 -6.7872 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
711 13.1833 -6.4620 0.0000 N 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
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ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
713 15.6630 -7.2376 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
714 16.1108 -5.8060 0.0000 O 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
715 15.0949 -4.7024 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
716 13.6312 -5.0304 0.0000 C 0 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
717 1 2 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
718 2 3 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
719 3 4 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
720 4 5 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
721 5 6 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
722 6 7 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
723 7 8 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
724 7 9 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
725 9 10 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
726 10 11 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
727 11 12 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
728 12 13 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
729 13 14 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
730 13 15 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
731 15 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
732 6 16 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
733 10 16 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
734 4 17 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
735 17 18 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
736 17 19 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
737 2 19 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
738 19 20 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
739 20 21 2 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
740 20 22 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
741 22 23 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
742 23 24 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
743 24 25 1 6
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
744 24 26 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
745 26 27 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
746 27 28 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
747 28 29 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
748 29 30 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
749 30 31 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
750 31 32 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
751 27 32 1 0
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
752 M END
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
753 > <mr_id>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
754 4362206
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
755
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
756 > <SMI>
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
757 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
758
ea68b86303e2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 4ce352d9c9f3f1808e2ab6c019c534fd3e805959
bgruening
parents:
diff changeset
759 $$$$
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