Mercurial > repos > bgruening > rdock_rbcavity

comparison test-data/ligands_names.sdf @ 0:06f376dc117a draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:34:26 -0400
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comparison
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-1:000000000000 0:06f376dc117a
1 1-pyrimethamine
2 Cerius2 12180216023D 1 1.00000
3 Structure written by MMmdl.
4 30 31 0 0 0 0 0 0 0 0999 V2000
5 -2.8357 0.2028 0.4209 N 0 0 0 0 0 0
6 -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0
7 -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0
8 -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0
9 -0.4439 0.2086 0.1358 C 0 0 0 0 0 0
10 -1.6550 0.8467 0.4052 C 0 0 0 0 0 0
11 0.8362 0.9302 0.0951 C 0 0 0 0 0 0
12 1.6327 1.0444 1.2466 C 0 0 0 0 0 0
13 2.8536 1.7244 1.2069 C 0 0 0 0 0 0
14 3.2885 2.2979 0.0146 C 0 0 0 0 0 0
15 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0
16 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0
17 -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0
18 -1.7348 2.2137 0.6034 N 0 0 0 0 0 0
19 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0
20 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0
21 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0
22 1.3065 0.6014 2.1872 H 0 0 0 0 0 0
23 3.4548 1.8000 2.1100 H 0 0 0 0 0 0
24 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0
25 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0
26 -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0
27 -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0
28 -0.9674 2.6820 1.0738 H 0 0 0 0 0 0
29 -2.6605 2.5780 0.8038 H 0 0 0 0 0 0
30 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0
31 -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0
32 -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0
33 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0
34 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0
35 1 2 2 0 0 0
36 1 6 1 0 0 0
37 2 3 1 0 0 0
38 2 13 1 0 0 0
39 3 4 2 0 0 0
40 4 5 1 0 0 0
41 4 17 1 0 0 0
42 5 6 2 0 0 0
43 5 7 1 0 0 0
44 6 14 1 0 0 0
45 7 8 2 0 0 0
46 7 12 1 0 0 0
47 8 9 1 0 0 0
48 8 18 1 0 0 0
49 9 10 2 0 0 0
50 9 19 1 0 0 0
51 10 11 1 0 0 0
52 10 15 1 0 0 0
53 11 12 2 0 0 0
54 11 20 1 0 0 0
55 12 21 1 0 0 0
56 13 22 1 0 0 0
57 13 23 1 0 0 0
58 14 24 1 0 0 0
59 14 25 1 0 0 0
60 16 17 1 0 0 0
61 16 26 1 0 0 0
62 16 27 1 0 0 0
63 16 28 1 0 0 0
64 17 29 1 0 0 0
65 17 30 1 0 0 0
66 M END
67 > <Name>
68 1-pyrimethamine
69
70 > <Family>
71 A
72
73 > <PC_uM>
74 3.7
75
76 > <TG_uM>
77 0.39
78
79 > <RL_uM>
80 2.3
81
82 > <set>
83 1
84
85 $$$$
86 1-3062
87 Cerius2 12180216023D 1 1.00000
88 Structure written by MMmdl.
89 30 31 0 0 0 0 0 0 0 0999 V2000
90 -2.8168 0.2065 0.4735 N 0 0 0 0 0 0
91 -2.8206 -1.1045 0.2371 C 0 0 0 0 0 0
92 -1.7327 -1.8208 -0.0438 N 0 0 0 0 0 0
93 -0.5439 -1.1720 -0.0988 C 0 0 0 0 0 0
94 -0.4317 0.1989 0.1374 C 0 0 0 0 0 0
95 -1.6324 0.8424 0.4390 C 0 0 0 0 0 0
96 0.8521 0.9130 0.0752 C 0 0 0 0 0 0
97 1.6858 0.9917 1.2029 C 0 0 0 0 0 0
98 2.9119 1.6650 1.1430 C 0 0 0 0 0 0
99 3.3184 2.2713 -0.0498 C 0 0 0 0 0 0
100 2.4965 2.2018 -1.1763 C 0 0 0 0 0 0
101 1.2730 1.5284 -1.1135 C 0 0 0 0 0 0
102 -4.0128 -1.7579 0.2830 N 0 0 0 0 0 0
103 -1.6980 2.2076 0.6534 N 0 0 0 0 0 0
104 4.8189 3.1175 -0.1945 Cl 0 0 0 0 0 0
105 0.3929 -3.4780 -0.7058 C 0 0 0 0 0 0
106 0.6782 -2.0057 -0.4320 C 0 0 0 0 0 0
107 3.8777 1.7088 2.5773 Cl 0 0 0 0 0 0
108 1.3763 0.5224 2.1357 H 0 0 0 0 0 0
109 2.7982 2.6697 -2.1110 H 0 0 0 0 0 0
110 0.6467 1.4886 -2.0046 H 0 0 0 0 0 0
111 -4.0437 -2.7510 0.1067 H 0 0 0 0 0 0
112 -4.8568 -1.2458 0.4914 H 0 0 0 0 0 0
113 -0.9218 2.6660 1.1184 H 0 0 0 0 0 0
114 -2.6181 2.5747 0.8742 H 0 0 0 0 0 0
115 1.3238 -4.0040 -0.9412 H 0 0 0 0 0 0
116 -0.2872 -3.5999 -1.5556 H 0 0 0 0 0 0
117 -0.0575 -3.9650 0.1657 H 0 0 0 0 0 0
118 1.3854 -1.9447 0.4035 H 0 0 0 0 0 0
119 1.1636 -1.5839 -1.3199 H 0 0 0 0 0 0
120 1 2 2 0 0 0
121 1 6 1 0 0 0
122 2 3 1 0 0 0
123 2 13 1 0 0 0
124 3 4 2 0 0 0
125 4 5 1 0 0 0
126 4 17 1 0 0 0
127 5 6 2 0 0 0
128 5 7 1 0 0 0
129 6 14 1 0 0 0
130 7 8 2 0 0 0
131 7 12 1 0 0 0
132 8 9 1 0 0 0
133 8 19 1 0 0 0
134 9 10 2 0 0 0
135 9 18 1 0 0 0
136 10 11 1 0 0 0
137 10 15 1 0 0 0
138 11 12 2 0 0 0
139 11 20 1 0 0 0
140 12 21 1 0 0 0
141 13 22 1 0 0 0
142 13 23 1 0 0 0
143 14 24 1 0 0 0
144 14 25 1 0 0 0
145 16 17 1 0 0 0
146 16 26 1 0 0 0
147 16 27 1 0 0 0
148 16 28 1 0 0 0
149 17 29 1 0 0 0
150 17 30 1 0 0 0
151 M END
152 > <Name>
153 1-3062
154
155 > <Family>
156 A
157
158 > <PC_uM>
159 1.08
160
161 > <TG_uM>
162 0.094
163
164 > <RL_uM>
165 0.19
166
167 > <set>
168 0
169
170 $$$$