Mercurial > repos > bgruening > rxdock_rbcavity

comparison test-data/poses-ascending.sdf @ 0:e99f861ba68a 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 15:04:13 -0400
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-1:000000000000 0:e99f861ba68a
1 COCC(C)C(CCl)c1cccc(Br)c1
2 OpenBabel03162018053D
3 libRbt.so/2013.1/901 2013/11/27
4 15 15 0 0 0 0 0 0 0 0999 V2000
5 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
6 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
7 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
8 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
9 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
10 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0
11 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
12 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0
13 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
14 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
15 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
16 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
17 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
18 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0
19 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
20 1 2 1 0 0 0 0
21 2 3 1 0 0 0 0
22 3 4 1 0 0 0 0
23 4 5 1 1 0 0 0
24 4 6 1 0 0 0 0
25 6 7 1 6 0 0 0
26 6 9 1 0 0 0 0
27 7 8 1 0 0 0 0
28 9 10 1 0 0 0 0
29 9 15 2 0 0 0 0
30 10 11 2 0 0 0 0
31 11 12 1 0 0 0 0
32 12 13 2 0 0 0 0
33 13 14 1 0 0 0 0
34 13 15 1 0 0 0 0
35 M END
36 > <Name>
37 COCC(C)C(CCl)c1cccc(Br)c1
38
39 > <TransFSScore>
40 0.000052
41
42 $$$$
43 COCC(C)C(CO)c1ccc(Br)cc1
44 OpenBabel03162018053D
45 libRbt.so/2013.1/901 2013/11/27
46 16 16 0 0 0 0 0 0 0 0999 V2000
47 8.0891 -17.4910 5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
48 8.7776 -17.2166 6.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
49 9.8614 -18.1239 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
50 10.5740 -17.7750 8.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
51 9.6152 -18.0787 9.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
52 11.9364 -18.5267 8.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
53 11.7889 -20.0488 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
54 11.0437 -20.6799 9.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
55 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
56 14.1839 -17.4039 8.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
57 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
58 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
59 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0
60 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
61 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
62 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
63 1 2 1 0 0 0 0
64 2 3 1 0 0 0 0
65 3 4 1 0 0 0 0
66 4 5 1 1 0 0 0
67 4 6 1 0 0 0 0
68 6 7 1 6 0 0 0
69 6 9 1 0 0 0 0
70 7 8 1 0 0 0 0
71 8 16 1 0 0 0 0
72 9 10 1 0 0 0 0
73 9 15 2 0 0 0 0
74 10 11 2 0 0 0 0
75 11 12 1 0 0 0 0
76 12 13 1 0 0 0 0
77 12 14 2 0 0 0 0
78 14 15 1 0 0 0 0
79 M END
80 > <Name>
81 COCC(C)C(CO)c1ccc(Br)cc1
82
83 > <TransFSScore>
84 0.000113
85
86 $$$$
87 COCC(C)OCCOc1ccc(Br)cc1
88 OpenBabel03162018053D
89 libRbt.so/2013.1/901 2013/11/27
90 16 16 0 0 0 0 0 0 0 0999 V2000
91 -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
92 -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
93 -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
94 -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
95 -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
96 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
97 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
98 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
99 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
100 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
101 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
102 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
103 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
104 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0
105 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
106 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
107 1 2 1 0 0 0 0
108 2 3 1 0 0 0 0
109 3 4 1 0 0 0 0
110 4 5 1 1 0 0 0
111 4 6 1 0 0 0 0
112 6 7 1 0 0 0 0
113 7 8 1 0 0 0 0
114 8 9 1 0 0 0 0
115 9 10 1 0 0 0 0
116 10 11 1 0 0 0 0
117 10 16 2 0 0 0 0
118 11 12 2 0 0 0 0
119 12 13 1 0 0 0 0
120 13 14 1 0 0 0 0
121 13 15 2 0 0 0 0
122 15 16 1 0 0 0 0
123 M END
124 > <Name>
125 COCC(C)OCCOc1ccc(Br)cc1
126
127 > <TransFSScore>
128 0.029289
129
130 $$$$