annotate test-data/LigA_output.mol2 @ 0:a1a204464657 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
author chemteam
date Thu, 13 Jun 2019 03:52:29 -0400
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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1 @<TRIPOS>MOLECULE
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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22 14 C6 52.8190 26.5610 85.0450 ce 1 MOL -0.081000
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24 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.248200
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27 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.151700
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29 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.374000
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30 22 C9 51.9410 28.6780 83.9640 ce 1 MOL 0.376200
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31 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.587000
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32 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.587000
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59 1 MOL 1 TEMP 0 **** **** 0 ROOT