Mercurial > repos > marpiech > norwich_tools_dock

annotate test-data/acpc/query.mol2 @ 5:a2f9c8a46a4b draft default tip

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planemo upload commit b9501ecca66b6a66c8cb87b945ad5f95181d7790-dirty
author marpiech
date Thu, 06 Oct 2016 07:09:26 -0400
parents 8c2e85bb2ce9
children
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8 1 C0 -6.6174 -0.3366 -0.5185 C.ar 1 <0> -0.1734
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9 2 C1 -5.9327 -1.7841 1.2906 C.ar 1 <0> -0.2498
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15 8 C7 -2.8453 1.8064 -0.1748 C.3 1 <0> -0.0347
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16 9 C8 -1.9196 0.3199 1.5529 C.3 1 <0> -0.0345
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17 10 C9 -2.1110 2.9584 0.4965 C.3 1 <0> -0.0308
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18 11 C10 -1.2245 1.5346 2.1518 C.3 1 <0> -0.0304
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19 12 C11 -9.2445 -1.0765 0.0281 C.3 1 <0> -0.0412
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20 13 N12 -2.0965 0.5426 0.0880 N.pl3 1 <0> -0.8414
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21 14 N13 -10.6107 0.5501 -1.0909 N.am 1 <0> -0.4309
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27 20 S19 -2.6145 -0.8213 -0.8081 S.o2 1 <0> 2.7667
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30 23 H22 -5.0563 0.3499 -1.8245 H 1 <0> 0.1540
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32 25 H24 -3.8589 1.7103 0.2314 H 1 <0> 0.1027
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33 26 H25 -2.9049 1.9859 -1.2529 H 1 <0> 0.1097
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34 27 H26 -1.3105 -0.5736 1.7223 H 1 <0> 0.1077
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36 29 H28 -1.1140 3.1068 0.0645 H 1 <0> 0.0711
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37 30 H29 -2.6737 3.8880 0.3655 H 1 <0> 0.1156
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38 31 H30 -1.1367 1.4184 3.2365 H 1 <0> 0.0692
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39 32 H31 -0.2139 1.6614 1.7456 H 1 <0> 0.1145
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44 @<TRIPOS>BOND
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82 @<TRIPOS>SUBSTRUCTURE