diff test-data/input_v3000.sdf @ 0:7a4306d69801 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input_v3000.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,721 @@
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 13 13 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 2 S 8.479 -4.341 26.068 0
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+M  V30 10 C 13.106 -0.779 22.318 0
+M  V30 11 C 13.277 0.318 23.15 0
+M  V30 12 C 12.242 0.732 23.981 0
+M  V30 13 C 11.039 0.041 23.983 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=1
+M  V30 2 2 2 3
+M  V30 3 2 2 4
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+M  V30 13 2 13 12
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 17 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 14 C 13.128 0.182 22.323 0
+M  V30 15 C 12.267 0.946 23.147 0
+M  V30 16 F 13.769 -1.898 21.404 0
+M  V30 END ATOM
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+M  V30 16 1 13 16
+M  V30 17 1 15 14
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 11 11 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 9 C 5.189 0.976 19.412 0
+M  V30 10 C 5.964 0.425 20.434 0
+M  V30 11 C 5.528 0.522 21.894 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 9 1 8 9
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+M  V30 11 1 10 11
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 14 14 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 7 C 10.588 2.24 24.264 0
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+M  V30 9 C 12.512 3.207 23.159 0
+M  V30 10 C 13.085 1.956 23.065 0
+M  V30 11 S 10.543 4.988 23.864 0
+M  V30 12 O 11.527 6.005 23.481 0
+M  V30 13 O 10.243 5.326 25.257 0
+M  V30 14 N 9.156 5.076 22.863 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
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+M  V30 10 1 8 11
+M  V30 11 2 10 9
+M  V30 12 2 11 12
+M  V30 13 2 11 13
+M  V30 14 1 11 14 CFG=6
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 15 16 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 3 C 11.474 -1.689 23.578 0
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+M  V30 8 C 12.789 3.242 22.951 0
+M  V30 9 C 11.542 3.203 23.613 0
+M  V30 10 C 10.985 2.006 24.067 0
+M  V30 11 C 11.683 0.797 23.859 0
+M  V30 12 S 10.612 4.716 23.911 0
+M  V30 13 O 10.162 4.686 25.304 0
+M  V30 14 O 9.335 4.69 23.184 0
+M  V30 15 N 11.566 6.082 23.538 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 2 1 2 3
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+M  V30 12 1 9 12
+M  V30 13 1 11 10
+M  V30 14 2 12 13
+M  V30 15 2 12 14
+M  V30 16 1 12 15 CFG=1
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 11 11 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 8 C 13.425 -1.516 21.429 0
+M  V30 9 N 14.117 -1.821 20.577 0
+M  V30 10 C 12.797 0.04 23.321 0
+M  V30 11 N 12.014 0.425 24.323 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 BEGIN ATOM
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+M  V30 END ATOM
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+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 END ATOM
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+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 BEGIN ATOM
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+M  V30 END ATOM
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+M  V30 17 2 16 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 BEGIN ATOM
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+M  V30 14 C 0.674 4.602 24.521 0
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+M  V30 END ATOM
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+M  V30 15 1 13 18
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+M  V30 18 1 16 17
+M  V30 19 1 18 17
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 BEGIN ATOM
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+M  V30 15 N 7.127 0.298 17.845 0
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+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 17 2 16 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 12 2 10 11
+M  V30 13 1 11 12
+M  V30 14 1 13 12
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 BEGIN ATOM
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+M  V30 9 C 13.286 2.131 22.766 0
+M  V30 10 Br 13.39 -0.768 22.661 0
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+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 11 2 9 8
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 BEGIN ATOM
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+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 7 2 7 6
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
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+M  V30 9 C 9.513 -2.915 24.415 0
+M  V30 10 C 10.185 -2.902 23.147 0
+M  V30 11 C 9.955 -5.417 24.647 0
+M  V30 12 C 8.966 -5.922 23.59 0
+M  V30 13 C 7.501 -5.707 24.011 0
+M  V30 14 C 7.351 -4.8 26.252 0
+M  V30 15 C 8.767 -4.208 26.474 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 3 1 2
+M  V30 2 1 2 4
+M  V30 3 1 3 13
+M  V30 4 1 3 14
+M  V30 5 2 4 5
+M  V30 6 1 4 6
+M  V30 7 1 5 10
+M  V30 8 2 6 8
+M  V30 9 1 7 9
+M  V30 10 1 7 11
+M  V30 11 1 7 15
+M  V30 12 1 8 9
+M  V30 13 2 10 9
+M  V30 14 1 11 12
+M  V30 15 1 13 12
+M  V30 16 1 14 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 19 21 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 13.913 -1.259 23.223 0
+M  V30 2 N 12.511 -0.97 23.531 0
+M  V30 3 O 9.1 1.255 21.153 0
+M  V30 4 C 11.615 -1.933 22.877 0
+M  V30 5 N 9.924 -0.228 22.633 0
+M  V30 6 C 10.165 -1.584 23.119 0
+M  V30 7 N 6.783 0.288 17.839 0
+M  V30 8 C 10.742 0.736 23.359 0
+M  V30 9 N 4.786 1.469 18.505 0
+M  V30 10 C 12.197 0.405 23.135 0
+M  V30 11 C 9.159 0.102 21.578 0
+M  V30 12 C 8.378 -1.009 20.894 0
+M  V30 13 C 7.526 -0.403 19.832 0
+M  V30 14 C 7.768 -0.404 18.491 0
+M  V30 15 C 5.886 0.747 18.755 0
+M  V30 16 C 4.072 1.805 19.587 0
+M  V30 17 C 4.405 1.463 20.898 0
+M  V30 18 C 5.548 0.73 21.135 0
+M  V30 19 C 6.323 0.348 20.033 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 4
+M  V30 3 1 2 10
+M  V30 4 2 3 11
+M  V30 5 1 4 6
+M  V30 6 1 11 5
+M  V30 7 1 6 5
+M  V30 8 1 5 8
+M  V30 9 1 7 14
+M  V30 10 1 7 15
+M  V30 11 1 10 8
+M  V30 12 2 15 9
+M  V30 13 1 9 16
+M  V30 14 1 11 12
+M  V30 15 1 12 13
+M  V30 16 2 14 13
+M  V30 17 1 13 19
+M  V30 18 1 15 19
+M  V30 19 2 16 17
+M  V30 20 1 17 18
+M  V30 21 2 19 18
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 18 19 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 8.542 0.585 24.925 0
+M  V30 2 C 7.794 1.345 24.024 0
+M  V30 3 O 8.264 2.345 23.458 0
+M  V30 4 C 9.926 0.918 25.249 0
+M  V30 5 N 14.06 -1.853 20.555 0
+M  V30 6 O 3.564 0.957 23.673 0
+M  V30 7 C 10.845 0.299 24.235 0
+M  V30 8 N 6.425 0.845 23.815 0
+M  V30 9 C 12.007 0.962 23.85 0
+M  V30 10 C 12.855 0.386 22.907 0
+M  V30 11 C 12.521 -0.849 22.343 0
+M  V30 12 C 13.358 -1.419 21.358 0
+M  V30 13 C 11.363 -1.521 22.729 0
+M  V30 14 C 10.527 -0.946 23.677 0
+M  V30 15 C 5.572 0.728 25.043 0
+M  V30 16 C 4.14 0.228 24.742 0
+M  V30 17 C 4.307 0.927 22.472 0
+M  V30 18 C 5.702 1.537 22.715 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 1 4
+M  V30 3 2 2 3
+M  V30 4 1 2 8
+M  V30 5 1 4 7
+M  V30 6 3 5 12
+M  V30 7 1 6 16
+M  V30 8 1 6 17
+M  V30 9 2 7 9
+M  V30 10 1 7 14
+M  V30 11 1 8 15
+M  V30 12 1 8 18
+M  V30 13 1 9 10
+M  V30 14 2 10 11
+M  V30 15 1 12 11
+M  V30 16 1 11 13
+M  V30 17 2 14 13
+M  V30 18 1 16 15
+M  V30 19 1 17 18
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$