Mercurial > repos > bgruening > openbabel_spectrophore_search

comparison test-data/transfs.sdf @ 10:3d91d24e89c5 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:43:26 -0400
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9:63a121e6f224 10:3d91d24e89c5
1 NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1
2 RDKit 3D
3
4 17 17 0 0 0 0 0 0 0 0999 V2000
5 13.9302 -2.3261 22.5538 N 0 0 0 0 0 0 0 0 0 0 0 0
6 13.7238 -1.7706 23.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
7 12.9709 -0.6511 23.8871 N 0 0 0 0 0 0 0 0 0 0 0 0
8 12.3387 0.0187 22.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
9 10.9859 0.6425 23.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
10 9.9117 0.4770 22.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
11 9.6451 -0.7505 21.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
12 8.6682 -0.8525 20.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
13 7.9346 0.2745 20.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
14 6.7444 0.1313 18.7757 S 0 0 0 0 0 0 0 0 0 0 0 0
15 5.4465 0.9786 19.4142 N 0 0 0 0 0 0 0 0 0 0 0 0
16 7.2019 0.8863 17.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
17 6.3224 -1.2458 18.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
18 8.1747 1.5057 20.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
19 9.1574 1.6019 21.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
20 14.2946 -2.3692 24.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
21 14.1962 -1.9686 26.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
22 1 2 1 0
23 2 3 1 0
24 2 16 2 0
25 3 4 1 0
26 4 5 1 0
27 5 6 1 0
28 6 7 2 0
29 6 15 1 0
30 7 8 1 0
31 8 9 2 0
32 9 10 1 0
33 9 14 1 0
34 10 11 1 0
35 10 12 2 0
36 10 13 2 0
37 14 15 2 0
38 16 17 1 0
39 M CHG 1 16 1
40 M END
41 > <CHROM.0> (1)
42 65.93051459,169.99861208,-59.68475000
43
44 > <CHROM.1> (1)
45 145.66221290,-139.37796603,47.03157881,136.25602749,64.42425104,102.07311975
46 9.88696665,-0.33137891,21.45559055,-0.16902134,0.67278808,-2.52516849
47
48 > <Name> (1)
49 NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1
50
51 > <RI> (1)
52 1.41352e+07
53
54 > <Rbt.Current_Directory> (1)
55 /data/dnb02/galaxy_db/job_working_directory/007/399/7399639/working
56
57 > <Rbt.Executable> (1)
58 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
59
60 > <Rbt.Library> (1)
61 libRbt.so (2013.1, Build901 2013/11/27)
62
63 > <Rbt.Parameter_File> (1)
64 /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm
65
66 > <Rbt.Receptor> (1)
67 receptor.prm
68
69 > <SCORE> (1)
70 -30.3434
71
72 > <SCORE.INTER> (1)
73 -15.8664
74
75 > <SCORE.INTER.CONST> (1)
76 1
77
78 > <SCORE.INTER.POLAR> (1)
79 -1.12178
80
81 > <SCORE.INTER.REPUL> (1)
82 0
83
84 > <SCORE.INTER.ROT> (1)
85 5
86
87 > <SCORE.INTER.VDW> (1)
88 -22.4523
89
90 > <SCORE.INTER.norm> (1)
91 -0.933318
92
93 > <SCORE.INTRA> (1)
94 -2.33416
95
96 > <SCORE.INTRA.DIHEDRAL> (1)
97 -1.88099
98
99 > <SCORE.INTRA.DIHEDRAL.0> (1)
100 10.7462
101
102 > <SCORE.INTRA.POLAR> (1)
103 0
104
105 > <SCORE.INTRA.POLAR.0> (1)
106 0
107
108 > <SCORE.INTRA.REPUL> (1)
109 0
110
111 > <SCORE.INTRA.REPUL.0> (1)
112 0
113
114 > <SCORE.INTRA.VDW> (1)
115 -1.39366
116
117 > <SCORE.INTRA.VDW.0> (1)
118 0.160377
119
120 > <SCORE.INTRA.norm> (1)
121 -0.137303
122
123 > <SCORE.RESTR> (1)
124
125
126 > <SCORE.RESTR.norm> (1)
127 0
128
129 > <SCORE.SYSTEM> (1)
130 -12.1428
131
132 > <SCORE.SYSTEM.CONST> (1)
133 0
134
135 > <SCORE.SYSTEM.DIHEDRAL> (1)
136 0.706521
137
138 > <SCORE.SYSTEM.POLAR> (1)
139 -3.2443
140
141 > <SCORE.SYSTEM.REPUL> (1)
142 0.676691
143
144 > <SCORE.SYSTEM.VDW> (1)
145 -4.8489
146
147 > <SCORE.SYSTEM.norm> (1)
148 -0.714283
149
150 > <SCORE.heavy> (1)
151 17
152
153 > <SCORE.norm> (1)
154 -1.7849
155
156 > <TransFSReceptor> (1)
157 receptor
158
159 > <TransFSScore> (1)
160 0.999997
161
162 > <Max_SuCOS_Score> (1)
163 0.44454780182058773
164
165 > <Max_SuCOS_FeatureMap_Score> (1)
166 0.19084575451625094
167
168 > <Max_SuCOS_Protrude_Score> (1)
169 0.69824984912492449
170
171 > <Max_SuCOS_Cluster> (1)
172 dataset_14281034.dat
173
174 > <Max_SuCOS_Index> (1)
175 11
176
177 > <Cum_SuCOS_Score> (1)
178 3.7946511319966216
179
180 > <Cum_SuCOS_FeatureMap_Score> (1)
181 0.9189792141377946
182
183 > <Cum_SuCOS_Protrude_Score> (1)
184 6.6703230498554467
185
186 $$$$