Mercurial > repos > bgruening > shape_it

comparison test-data/CID_3033.sdf @ 0:31f5b5421a02 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
author bgruening
date Mon, 22 May 2017 03:02:57 -0400
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comparison
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-1:000000000000 0:31f5b5421a02
1 3033
2 -OEChem-08231107463D
3
4 30 31 0 0 0 0 0 0 0999 V2000
5 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
8 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
9 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
10 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
13 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
15 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
16 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
17 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
18 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
19 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
20 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
21 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
22 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
23 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
24 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
25 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
26 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
27 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
28 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
29 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
30 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
31 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
32 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
33 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
34 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
35 1 14 1 0 0 0 0
36 2 15 1 0 0 0 0
37 3 16 1 0 0 0 0
38 3 30 1 0 0 0 0
39 4 16 2 0 0 0 0
40 5 7 1 0 0 0 0
41 5 9 1 0 0 0 0
42 5 22 1 0 0 0 0
43 6 7 1 0 0 0 0
44 6 8 1 0 0 0 0
45 6 10 2 0 0 0 0
46 7 11 2 0 0 0 0
47 8 16 1 0 0 0 0
48 8 20 1 0 0 0 0
49 8 21 1 0 0 0 0
50 9 14 2 0 0 0 0
51 9 15 1 0 0 0 0
52 10 12 1 0 0 0 0
53 10 23 1 0 0 0 0
54 11 13 1 0 0 0 0
55 11 24 1 0 0 0 0
56 12 13 2 0 0 0 0
57 12 25 1 0 0 0 0
58 13 26 1 0 0 0 0
59 14 17 1 0 0 0 0
60 15 18 2 0 0 0 0
61 17 19 2 0 0 0 0
62 17 27 1 0 0 0 0
63 18 19 1 0 0 0 0
64 18 28 1 0 0 0 0
65 19 29 1 0 0 0 0
66 M END
67 > <PUBCHEM_COMPOUND_CID>
68 3033
69
70 > <PUBCHEM_CONFORMER_RMSD>
71 0.6
72
73 > <PUBCHEM_CONFORMER_DIVERSEORDER>
74 1
75 20
76 18
77 39
78 29
79 42
80 38
81 35
82 30
83 25
84 33
85 28
86 32
87 36
88 26
89 24
90 40
91 11
92 27
93 37
94 7
95 41
96 10
97 19
98 43
99 8
100 6
101 16
102 44
103 23
104 34
105 14
106 15
107 31
108 9
109 13
110 17
111 21
112 22
113 5
114 12
115 2
116 3
117 4
118
119 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
120 28
121 1 -0.18
122 10 -0.15
123 11 -0.15
124 12 -0.15
125 13 -0.15
126 14 0.18
127 15 0.18
128 16 0.66
129 17 -0.15
130 18 -0.15
131 19 -0.15
132 2 -0.18
133 22 0.4
134 23 0.15
135 24 0.15
136 25 0.15
137 26 0.15
138 27 0.15
139 28 0.15
140 29 0.15
141 3 -0.65
142 30 0.5
143 4 -0.57
144 5 -0.6
145 6 -0.14
146 7 0.1
147 8 0.2
148 9 0.1
149
150 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
151 4
152
153 > <PUBCHEM_PHARMACOPHORE_FEATURES>
154 7
155 1 3 acceptor
156 1 4 acceptor
157 1 5 cation
158 1 5 donor
159 3 3 4 16 anion
160 6 6 7 10 11 12 13 rings
161 6 9 14 15 17 18 19 rings
162
163 > <PUBCHEM_HEAVY_ATOM_COUNT>
164 19
165
166 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
167 0
168
169 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
170 0
171
172 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
173 0
174
175 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
176 0
177
178 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
179 0
180
181 > <PUBCHEM_COMPONENT_COUNT>
182 1
183
184 > <PUBCHEM_CACTVS_TAUTO_COUNT>
185 1
186
187 > <PUBCHEM_CONFORMER_ID>
188 00000BD900000001
189
190 > <PUBCHEM_MMFF94_ENERGY>
191 65.6362
192
193 > <PUBCHEM_FEATURE_SELFOVERLAP>
194 35.578
195
196 > <PUBCHEM_SHAPE_FINGERPRINT>
197 10366900 7 17386020514759110480
198 114674 6 16903282898360328323
199 11578080 2 17913245089295617604
200 11582403 64 14544541357940910356
201 11640471 11 18127963303313961600
202 12236239 1 18272088352834916308
203 12363563 72 18042978579496277287
204 12553582 1 18190740839094073615
205 12596599 1 18201439237582433270
206 12788726 201 18410285909464206003
207 13032168 30 18201440238019390274
208 13140716 1 18187086113919468457
209 13538477 17 18339642338307470464
210 13583140 156 17241914119188522922
211 13764800 53 17895191172601517065
212 13965767 371 17259888045752176376
213 14115302 16 18342181093776810149
214 14787075 74 17907866106787333628
215 15279307 12 18198622322777022915
216 15375462 189 18270674264943931347
217 15669948 3 18336550511731321249
218 16752209 62 18336841852664817743
219 16945 1 18188484791351783177
220 19433438 48 18059583550169763352
221 200 152 18130792217719576158
222 20645476 183 18270115859187436189
223 20905425 154 17970632883131290416
224 21452121 199 18046637711133085653
225 21639500 275 16988270998321974524
226 22112679 90 18342446063036096292
227 23419403 2 17835564502519425292
228 23493267 7 18115023138028600728
229 23526113 38 16660924516543134566
230 23557571 272 17821721762863303772
231 23559900 14 17896315990920094510
232 23598288 3 18411412925846384519
233 23598291 2 18059009613384180254
234 238 59 16343141308025475526
235 4340502 62 17273677940604857177
236 6049 1 17240202131864233360
237 6992083 37 18058168521433072460
238 7615 1 18201433675414973908
239 77492 1 18272651289913926852
240 81228 2 17968373550240022809
241 9709674 26 17896035610527288590
242
243 > <PUBCHEM_SHAPE_MULTIPOLES>
244 378.03
245 7.01
246 2.75
247 1.77
248 0.78
249 1.58
250 0.3
251 0.41
252 1.94
253 -1.08
254 1.9
255 -8.69
256 11.04
257 2.58
258
259 > <PUBCHEM_SHAPE_SELFOVERLAP>
260 790.335
261
262 > <PUBCHEM_SHAPE_VOLUME>
263 214.7
264
265 > <PUBCHEM_COORDINATE_TYPE>
266 2
267 5
268 255
269
270 $$$$
271