Mercurial > repos > bgruening > openbabel_remduplicates

annotate test-data/ob_prepare_ligands.sdf @ 10:1dd562ae055d draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:47:58 -0400
parents e289f65f6b91
children
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e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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bgruening
parents:
diff changeset
85 -4.5500 -1.4800 0.0000 C 0 0
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bgruening
parents:
diff changeset
86 -4.5800 -2.7700 0.0000 C 0 0
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bgruening
parents:
diff changeset
87 -3.3400 -3.4700 0.0000 C 0 0
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bgruening
parents:
diff changeset
88 -2.1300 -2.7900 0.0000 C 0 0
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bgruening
parents:
diff changeset
89 0.2400 -2.7700 0.0000 C 0 0
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bgruening
parents:
diff changeset
90 1.4300 -3.4700 0.0000 C 0 0
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bgruening
parents:
diff changeset
91 1.7600 -4.9700 0.0000 C 0 0
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bgruening
parents:
diff changeset
92 3.2600 -5.0800 0.0000 N 0 0
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
94 4.9971 -3.2777 0.0000 O 0 0
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bgruening
parents:
diff changeset
95 2.6600 -2.7500 0.0000 C 0 0
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bgruening
parents:
diff changeset
96 2.6800 -1.4600 0.0000 C 0 0
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bgruening
parents:
diff changeset
97 3.7900 0.5600 0.0000 C 0 0
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bgruening
parents:
diff changeset
98 4.9600 1.2800 0.0000 C 0 0
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bgruening
parents:
diff changeset
99 4.9600 2.6300 0.0000 C 0 0
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bgruening
parents:
diff changeset
100 3.8100 3.2900 0.0000 C 0 0
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bgruening
parents:
diff changeset
101 2.6400 2.5900 0.0000 C 0 0
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bgruening
parents:
diff changeset
102 2.6400 1.2400 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
103 1.4900 0.5400 0.0000 N 0 0
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bgruening
parents:
diff changeset
104 1.4500 -0.7600 0.0000 C 0 0
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bgruening
parents:
diff changeset
105 0.2400 -1.4400 0.0000 C 0 0
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bgruening
parents:
diff changeset
106 -2.5511 4.8030 0.0000 N 0 0
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bgruening
parents:
diff changeset
107 -1.9442 5.8382 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
108 -4.0519 4.8135 0.0000 C 0 0
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bgruening
parents:
diff changeset
109 -4.6588 3.7783 0.0000 O 0 0
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bgruening
parents:
diff changeset
110 -4.7941 6.1180 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
111 -6.2940 6.1306 0.0000 C 0 0
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bgruening
parents:
diff changeset
112 -7.0331 7.4359 0.0000 C 0 0
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bgruening
parents:
diff changeset
113 -6.2722 8.7286 0.0000 C 0 0
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bgruening
parents:
diff changeset
114 -4.7723 8.7160 0.0000 C 0 0
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bgruening
parents:
diff changeset
115 -4.0332 7.4108 0.0000 C 0 0
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bgruening
parents:
diff changeset
116 1 2 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
117 3 2 1 6
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
118 3 4 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
119 4 5 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
120 6 5 1 6
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
121 6 7 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
122 7 8 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
123 3 8 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
124 8 9 1 1
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
125 8 10 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
126 10 11 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
127 11 12 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
128 12 13 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
129 13 14 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
130 14 15 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
131 15 16 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
132 11 16 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
133 16 17 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
134 17 18 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
135 18 19 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
136 19 20 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
137 20 21 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
138 21 22 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
139 21 23 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
140 18 23 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
141 23 24 1 0
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bgruening
parents:
diff changeset
142 24 25 1 0
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bgruening
parents:
diff changeset
143 25 26 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
144 26 27 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
145 27 28 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
146 28 29 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
147 29 30 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
148 25 30 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
149 30 31 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
150 6 31 1 0
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bgruening
parents:
diff changeset
151 31 32 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
152 24 32 2 0
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bgruening
parents:
diff changeset
153 32 33 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
154 10 33 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
155 17 33 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
156 4 34 1 6
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
157 34 35 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
158 34 36 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
160 36 38 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
161 38 39 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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bgruening
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e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
165 42 43 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
166 38 43 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
167 M END
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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diff changeset
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e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
169 8573
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
170
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
171 > <SMI>
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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173
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175
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diff changeset
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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diff changeset
258 -2.2702 -8.2708 0.0000 C 0 0
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bgruening
parents:
diff changeset
259 -0.9756 -7.5132 0.0000 C 0 0
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bgruening
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diff changeset
260 -0.9844 -6.0132 0.0000 C 0 0
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bgruening
parents:
diff changeset
261 0.2917 -0.7475 0.0000 C 0 0
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bgruening
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diff changeset
262 1.7138 -1.2033 0.0000 N 0 0
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bgruening
parents:
diff changeset
263 2.5889 0.0182 0.0000 C 0 0
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bgruening
parents:
diff changeset
264 1.7138 1.2033 0.0000 N 0 0
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bgruening
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diff changeset
265 2.1812 2.6271 0.0000 C 0 0
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bgruening
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diff changeset
266 3.3556 2.8737 0.0000 C 0 0
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bgruening
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diff changeset
267 1.3808 3.5211 0.0000 C 0 0
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bgruening
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diff changeset
268 0.2917 0.7475 0.0000 C 0 0
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bgruening
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bgruening
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diff changeset
270 1 2 1 0
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bgruening
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diff changeset
271 2 3 1 0
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bgruening
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diff changeset
272 3 4 1 0
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bgruening
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diff changeset
273 4 5 1 0
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bgruening
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diff changeset
274 3 6 1 1
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bgruening
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diff changeset
275 6 7 1 0
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bgruening
parents:
diff changeset
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bgruening
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diff changeset
277 8 9 2 0
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bgruening
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diff changeset
278 9 10 1 0
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bgruening
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diff changeset
279 10 11 1 0
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bgruening
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diff changeset
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bgruening
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diff changeset
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bgruening
parents:
diff changeset
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bgruening
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diff changeset
283 14 15 1 0
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bgruening
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bgruening
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bgruening
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286 12 17 2 0
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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290 20 21 1 0
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bgruening
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291 21 22 1 0
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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diff changeset
298 M END
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bgruening
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bgruening
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bgruening
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301
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bgruening
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302 > <SMI>
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bgruening
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diff changeset
303 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
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bgruening
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diff changeset
304
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bgruening
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diff changeset
305 $$$$
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bgruening
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diff changeset
306
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bgruening
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diff changeset
307 SciTegic01171120562D
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bgruening
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diff changeset
308
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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314 -1.2990 0.7500 0.0000 C 0 0
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bgruening
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bgruening
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bgruening
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317 -2.5987 1.5004 0.0000 C 0 0
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bgruening
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bgruening
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319 -4.2067 3.2905 0.0000 C 0 0
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
parents:
diff changeset
346 11 12 1 0
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bgruening
parents:
diff changeset
347 8 12 1 0
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bgruening
parents:
diff changeset
348 11 13 1 0
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bgruening
parents:
diff changeset
349 13 14 1 0
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bgruening
parents:
diff changeset
350 14 15 2 0
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
352 16 17 2 0
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bgruening
parents:
diff changeset
353 17 18 1 0
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bgruening
parents:
diff changeset
354 13 18 2 0
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bgruening
parents:
diff changeset
355 10 19 1 0
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bgruening
parents:
diff changeset
356 19 20 1 0
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
362 19 25 2 0
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bgruening
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diff changeset
363 M END
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bgruening
parents:
diff changeset
364 > <mr_id>
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bgruening
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diff changeset
365 8393
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bgruening
parents:
diff changeset
366
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bgruening
parents:
diff changeset
367 > <SMI>
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bgruening
parents:
diff changeset
368 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
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bgruening
parents:
diff changeset
369
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
370 $$$$
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bgruening
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diff changeset
371
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bgruening
parents:
diff changeset
372 SciTegic01171120562D
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bgruening
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diff changeset
373
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bgruening
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diff changeset
374 27 30 0 0 0 0 999 V2000
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bgruening
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diff changeset
375 3.6375 -0.9049 0.0000 C 0 0
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bgruening
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diff changeset
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bgruening
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377 2.5956 -2.7031 0.0000 O 0 0
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bgruening
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diff changeset
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bgruening
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diff changeset
379 1.2990 0.7500 0.0000 C 0 0
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bgruening
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diff changeset
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bgruening
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diff changeset
381 -1.2990 0.7500 0.0000 C 0 0
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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bgruening
parents:
diff changeset
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bgruening
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diff changeset
390 -7.4153 2.9701 0.0000 C 0 0
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bgruening
parents:
diff changeset
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bgruening
parents:
diff changeset
392 -9.3937 1.2860 0.0000 N 0 0
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bgruening
parents:
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bgruening
parents:
diff changeset
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bgruening
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bgruening
parents:
diff changeset
396 -4.0353 5.9336 0.0000 C 0 0
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bgruening
parents:
diff changeset
397 -4.7489 7.2530 0.0000 C 0 0
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bgruening
parents:
diff changeset
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bgruening
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diff changeset
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bgruening
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diff changeset
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bgruening
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diff changeset
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bgruening
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diff changeset
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bgruening
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bgruening
parents:
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bgruening
parents:
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bgruening
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bgruening
parents:
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
parents:
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bgruening
parents:
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bgruening
parents:
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bgruening
parents:
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bgruening
parents:
diff changeset
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
parents:
diff changeset
433 > <mr_id>
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bgruening
parents:
diff changeset
434 3250
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
435
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bgruening
parents:
diff changeset
436 > <SMI>
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
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diff changeset
437 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
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bgruening
parents:
diff changeset
438
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bgruening
parents:
diff changeset
439 $$$$
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bgruening
parents:
diff changeset
440
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bgruening
parents:
diff changeset
441 SciTegic01171120562D
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bgruening
parents:
diff changeset
442
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bgruening
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diff changeset
443 29 33 0 0 0 0 999 V2000
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
parents:
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
parents:
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bgruening
parents:
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
parents:
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bgruening
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bgruening
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bgruening
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bgruening
parents:
diff changeset
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bgruening
parents:
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bgruening
parents:
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bgruening
parents:
diff changeset
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bgruening
parents:
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bgruening
parents:
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bgruening
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bgruening
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diff changeset
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bgruening
parents:
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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diff changeset
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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bgruening
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diff changeset
693 1.7138 1.2033 0.0000 N 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
694 0.2917 0.7475 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
695 -1.0028 1.5132 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
696 -2.3155 0.7475 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
697 -2.3155 -0.7475 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
698 -3.3560 -1.3452 0.0000 F 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
699 -1.0028 -1.5132 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
700 0.2917 -0.7475 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
701 4.2542 -4.2907 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
702 3.6559 -5.3308 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
703 5.7448 -4.1226 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
704 6.7580 -5.2264 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
705 6.3978 -6.3710 0.0000 O 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
706 8.2231 -4.9012 0.0000 N 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
707 9.2380 -6.0068 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
708 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
709 11.0634 -4.5369 0.0000 O 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
710 11.7181 -6.7872 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
711 13.1833 -6.4620 0.0000 N 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
712 14.1993 -7.5656 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
713 15.6630 -7.2376 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
714 16.1108 -5.8060 0.0000 O 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
715 15.0949 -4.7024 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
716 13.6312 -5.0304 0.0000 C 0 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
717 1 2 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
718 2 3 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
719 3 4 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
720 4 5 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
721 5 6 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
722 6 7 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
723 7 8 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
724 7 9 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
725 9 10 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
726 10 11 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
727 11 12 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
728 12 13 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
729 13 14 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
730 13 15 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
731 15 16 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
732 6 16 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
733 10 16 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
734 4 17 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
735 17 18 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
736 17 19 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
737 2 19 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
738 19 20 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
739 20 21 2 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
740 20 22 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
741 22 23 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
742 23 24 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
743 24 25 1 6
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
744 24 26 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
745 26 27 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
746 27 28 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
747 28 29 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
748 29 30 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
749 30 31 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
750 31 32 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
751 27 32 1 0
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
752 M END
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
753 > <mr_id>
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
754 4362206
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
755
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
756 > <SMI>
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
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
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
758
e289f65f6b91 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
759 $$$$