Mercurial > repos > bgruening > rxdock_rbdock

comparison test-data/poses-descending.sdf @ 0:35ee2e002bb0 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
author bgruening
date Sat, 04 Apr 2020 15:00:22 -0400
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-1:000000000000 0:35ee2e002bb0
1 COCC(C)OCCOc1ccc(Br)cc1
2 OpenBabel03162018053D
3 libRbt.so/2013.1/901 2013/11/27
4 16 16 0 0 0 0 0 0 0 0999 V2000
5 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
6 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
8 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
9 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
10 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
11 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
12 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
13 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
14 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
15 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
16 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
17 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
18 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0
19 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
20 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
21 1 2 1 0 0 0 0
22 2 3 1 0 0 0 0
23 3 4 1 0 0 0 0
24 4 5 1 1 0 0 0
25 4 6 1 0 0 0 0
26 6 7 1 0 0 0 0
27 7 8 1 0 0 0 0
28 8 9 1 0 0 0 0
29 9 10 1 0 0 0 0
30 10 11 1 0 0 0 0
31 10 16 2 0 0 0 0
32 11 12 2 0 0 0 0
33 12 13 1 0 0 0 0
34 13 14 1 0 0 0 0
35 13 15 2 0 0 0 0
36 15 16 1 0 0 0 0
37 M END
38 > <Name>
39 COCC(C)OCCOc1ccc(Br)cc1
40
41 > <TransFSScore>
42 0.900000
43
44 $$$$
45 COCC(C)C(CCl)c1cccc(Br)c1
46 OpenBabel03162018053D
47 libRbt.so/2013.1/901 2013/11/27
48 15 15 0 0 0 0 0 0 0 0999 V2000
49 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
50 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
51 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
52 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
53 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
54 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0
55 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
56 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
57 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
58 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
59 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
60 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
61 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
62 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0
63 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
64 1 2 1 0 0 0 0
65 2 3 1 0 0 0 0
66 3 4 1 0 0 0 0
67 4 5 1 1 0 0 0
68 4 6 1 0 0 0 0
69 6 7 1 1 0 0 0
70 6 9 1 0 0 0 0
71 7 8 1 0 0 0 0
72 9 10 1 0 0 0 0
73 9 15 2 0 0 0 0
74 10 11 2 0 0 0 0
75 11 12 1 0 0 0 0
76 12 13 2 0 0 0 0
77 13 14 1 0 0 0 0
78 13 15 1 0 0 0 0
79 M END
80 > <Name>
81 COCC(C)C(CCl)c1cccc(Br)c1
82
83 > <TransFSScore>
84 0.258377
85
86 $$$$
87 COCC(C)C(CO)c1ccc(Br)cc1
88 OpenBabel03162018053D
89 libRbt.so/2013.1/901 2013/11/27
90 16 16 0 0 0 0 0 0 0 0999 V2000
91 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
92 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
93 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
94 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
95 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
96 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
97 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
98 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
99 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
100 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
101 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
102 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
103 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0
104 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
105 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
106 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
107 1 2 1 0 0 0 0
108 2 3 1 0 0 0 0
109 3 4 1 0 0 0 0
110 4 5 1 6 0 0 0
111 4 6 1 0 0 0 0
112 6 7 1 1 0 0 0
113 6 9 1 0 0 0 0
114 7 8 1 0 0 0 0
115 8 16 1 0 0 0 0
116 9 10 1 0 0 0 0
117 9 15 2 0 0 0 0
118 10 11 2 0 0 0 0
119 11 12 1 0 0 0 0
120 12 13 1 0 0 0 0
121 12 14 2 0 0 0 0
122 14 15 1 0 0 0 0
123 M END
124 > <Name>
125 COCC(C)C(CO)c1ccc(Br)cc1
126
127 > <TransFSScore>
128 0.173348
129
130 $$$$