Mercurial > repos > bgruening > autodock_vina

comparison test-data/input_ligands.sdf @ 7:7b2f205b3f68 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:49:30 -0400
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comparison
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6:0ae768a0e5c0 7:7b2f205b3f68
1
2 OpenBabel06051719483D
3
4 18 19 0 0 0 0 2 V2000
5 29.0700 -43.2240 73.7660 C 0 0 0 0 0
6 36.2650 -44.8070 74.9140 C 0 0 0 0 0
7 37.1260 -44.6280 73.8270 C 0 0 0 0 0
8 38.5050 -44.6030 73.9960 C 0 0 0 0 0
9 39.0530 -44.7650 75.2580 C 0 0 0 0 0
10 38.2200 -44.9420 76.3450 C 0 0 0 0 0
11 36.8400 -44.9680 76.1790 C 0 0 0 0 0
12 30.0630 -44.1750 73.1160 C 0 0 0 0 0
13 29.4310 -45.1480 72.1250 C 0 0 0 0 0
14 32.0050 -44.9160 74.3360 C 0 0 0 0 0
15 32.8370 -45.6680 73.5100 C 0 0 0 0 0
16 34.2080 -45.6230 73.7110 C 0 0 0 0 0
17 34.7860 -44.8390 74.7200 C 0 0 0 0 0
18 33.9230 -44.0930 75.5330 C 0 0 0 0 0
19 32.5490 -44.1280 75.3490 C 0 0 0 0 0
20 30.2050 -45.7640 71.3670 O 0 0 0 0 0
21 28.1910 -45.2760 72.1490 O 0 0 0 0 0
22 30.6380 -44.9430 74.1670 O 0 0 0 0 0
23 1 8 1 0 0 0
24 2 3 2 0 0 0
25 2 7 1 0 0 0
26 2 13 1 0 0 0
27 3 4 1 0 0 0
28 4 5 2 0 0 0
29 5 6 1 0 0 0
30 6 7 2 0 0 0
31 8 9 1 0 0 0
32 8 18 1 0 0 0
33 9 16 2 0 0 0
34 9 17 1 0 0 0
35 10 11 2 0 0 0
36 10 15 1 0 0 0
37 10 18 1 0 0 0
38 11 12 1 0 0 0
39 12 13 2 0 0 0
40 13 14 1 0 0 0
41 14 15 2 0 0 0
42 M CHG 1 17 -1
43 M END
44 $$$$
45
46 OpenBabel06051719493D
47
48 15 15 0 0 0 0 0 0 0 0999 V2000
49 43.8380 -40.5050 75.5450 C 0 0 0 0 0
50 37.8220 -44.0850 71.6600 C 0 0 0 0 0
51 37.5780 -43.4290 69.4150 C 0 0 0 0 0
52 40.3050 -44.0100 74.8240 C 0 0 0 0 0
53 42.7750 -41.1180 74.6630 C 0 0 0 0 0
54 42.0430 -42.2190 75.0860 C 0 0 0 0 0
55 41.0610 -42.8130 74.2970 C 0 0 0 0 0
56 40.8220 -42.2590 73.0290 C 0 0 0 0 0
57 41.5460 -41.1500 72.5640 C 0 0 0 0 0
58 42.5160 -40.6050 73.4010 C 0 0 0 0 0
59 41.3160 -40.5470 71.2050 C 0 0 0 0 0
60 38.5590 -43.1100 72.5360 C 0 0 0 0 0
61 39.8270 -42.8380 72.1770 N 0 0 0 0 0
62 37.9900 -42.6530 73.5190 O 0 0 0 0 0
63 38.3500 -44.1660 70.3600 O 0 0 0 0 0
64 1 5 1 0 0 0
65 2 12 1 0 0 0
66 2 15 1 0 0 0
67 3 15 1 0 0 0
68 4 7 1 0 0 0
69 5 6 2 0 0 0
70 5 10 1 0 0 0
71 6 7 1 0 0 0
72 7 8 2 0 0 0
73 8 9 1 0 0 0
74 8 13 1 0 0 0
75 9 10 2 0 0 0
76 9 11 1 0 0 0
77 12 13 1 0 0 0
78 12 14 2 0 0 0
79 M END
80 $$$$
81
82 OpenBabel06051719503D
83
84 15 15 0 0 0 0 2 V2000
85 30.4200 -44.6760 75.3810 C 0 0 0 0 0
86 34.1940 -44.4600 79.0210 C 0 0 0 0 0
87 32.8220 -44.8070 75.5180 C 0 0 0 0 0
88 32.9030 -44.5470 76.8690 C 0 0 0 0 0
89 34.1120 -44.7350 77.5380 C 0 0 0 0 0
90 35.2440 -45.1700 76.8480 C 0 0 0 0 0
91 35.1680 -45.4350 75.4980 C 0 0 0 0 0
92 33.9580 -45.2430 74.8220 C 0 0 0 0 0
93 33.3100 -46.7470 73.1260 C 0 0 0 0 0
94 37.3690 -46.4220 75.2800 C 0 0 0 0 0
95 31.6970 -44.6680 74.7450 O 0 0 0 0 0
96 33.8850 -45.4900 73.4700 O 0 0 0 0 0
97 36.2050 -45.8370 74.6970 O 0 0 0 0 0
98 35.2420 -43.9560 79.4700 O 0 0 0 0 0
99 33.2140 -44.7540 79.7160 O 0 0 0 0 0
100 1 11 1 0 0 0
101 2 5 1 0 0 0
102 2 14 2 0 0 0
103 2 15 1 0 0 0
104 3 4 2 0 0 0
105 3 8 1 0 0 0
106 3 11 1 0 0 0
107 4 5 1 0 0 0
108 5 6 2 0 0 0
109 6 7 1 0 0 0
110 7 8 2 0 0 0
111 7 13 1 0 0 0
112 8 12 1 0 0 0
113 9 12 1 0 0 0
114 10 13 1 0 0 0
115 M CHG 1 15 -1
116 M END
117 $$$$
118
119 OpenBabel06051719513D
120
121 14 14 0 0 0 0 2 V2000
122 38.2930 -46.7110 80.9370 C 0 0 0 0 0
123 36.9850 -45.5210 75.2940 C 0 0 0 0 0
124 38.8660 -45.6010 80.0750 C 0 0 0 0 0
125 37.8540 -45.1340 79.0500 C 0 0 0 0 0
126 38.3500 -44.0300 76.8380 C 0 0 0 0 0
127 37.0480 -44.5100 76.2540 C 0 0 0 0 0
128 35.8360 -43.9670 76.6710 C 0 0 0 0 0
129 34.6180 -44.3960 76.1610 C 0 0 0 0 0
130 34.6010 -45.3970 75.2120 C 0 0 0 0 0
131 35.7770 -45.9630 74.7700 C 0 0 0 0 0
132 38.2970 -43.9040 78.3260 N 0 0 0 0 0
133 39.3030 -44.5290 80.9000 O 0 0 0 0 0
134 38.4490 -46.2630 74.7020 Cl 0 0 0 0 0
135 35.8410 -42.7060 77.8780 Cl 0 0 0 0 0
136 1 3 1 0 0 0
137 2 6 2 0 0 0
138 2 10 1 0 0 0
139 2 13 1 0 0 0
140 3 4 1 0 0 0
141 3 12 1 0 0 0
142 4 11 1 0 0 0
143 5 6 1 0 0 0
144 5 11 1 0 0 0
145 6 7 1 0 0 0
146 7 8 2 0 0 0
147 7 14 1 0 0 0
148 8 9 1 0 0 0
149 9 10 2 0 0 0
150 M CHG 1 11 1
151 M END
152 $$$$
153
154 OpenBabel06051719513D
155
156 15 17 0 0 0 0 0 0 0 0999 V2000
157 29.2630 -45.1730 73.8460 C 0 0 0 0 0
158 37.5430 -46.6210 74.5090 C 0 0 0 0 0
159 38.7930 -46.0820 74.2450 C 0 0 0 0 0
160 30.3800 -44.8860 74.6890 C 0 0 0 0 0
161 31.5430 -45.3560 74.1430 C 0 0 0 0 0
162 29.5870 -45.8960 72.7630 C 0 0 0 0 0
163 32.8720 -45.3610 74.7260 C 0 0 0 0 0
164 33.2370 -45.1090 76.0240 C 0 0 0 0 0
165 34.5780 -45.4470 76.2870 C 0 0 0 0 0
166 35.3120 -45.5650 75.1170 C 0 0 0 0 0
167 36.7240 -45.5570 74.8040 C 0 0 0 0 0
168 38.7610 -44.7530 74.3540 N 0 0 0 0 0
169 37.4840 -44.4410 74.6930 N 0 0 0 0 0
170 31.2660 -45.9980 72.5700 S 0 0 0 0 0
171 34.2600 -45.7390 73.7630 S 0 0 0 0 0
172 1 4 1 0 0 0
173 1 6 2 0 0 0
174 2 3 1 0 0 0
175 2 11 2 0 0 0
176 3 12 2 0 0 0
177 4 5 2 0 0 0
178 5 7 1 0 0 0
179 5 14 1 0 0 0
180 6 14 1 0 0 0
181 7 8 2 0 0 0
182 7 15 1 0 0 0
183 8 9 1 0 0 0
184 9 10 2 0 0 0
185 10 11 1 0 0 0
186 10 15 1 0 0 0
187 11 13 1 0 0 0
188 12 13 1 0 0 0
189 M END
190 $$$$