Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand1_docked.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
parents
children 7a871df65202
comparison
equal deleted inserted replaced
6:0ae768a0e5c0 7:7b2f205b3f68
1 =
2 OpenBabel09021916083D
3
4 18 19 0 0 1 0 0 0 0 0999 V2000
5 34.9000 -44.6750 75.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
6 33.6880 -44.2080 75.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
7 32.5200 -44.3960 75.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
8 32.5270 -45.0480 73.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
9 33.7620 -45.5050 73.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
10 34.9390 -45.3290 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
11 31.2740 -45.2520 73.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
12 31.2120 -46.1670 72.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
13 30.0360 -46.3510 71.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
14 28.8990 -45.6380 71.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
15 28.9370 -44.7260 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
16 30.1110 -44.5390 73.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
17 36.0530 -44.4790 76.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
18 38.3930 -44.6860 76.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
19 37.2720 -44.2530 75.4010 C 0 0 2 0 0 0 0 0 0 0 0 0
20 37.3200 -42.7760 75.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
21 37.7140 -42.4870 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
22 36.9750 -41.9560 75.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
23 1 2 1 0 0 0 0
24 1 13 1 0 0 0 0
25 3 2 2 0 0 0 0
26 4 3 1 0 0 0 0
27 5 4 2 0 0 0 0
28 5 6 1 0 0 0 0
29 6 1 2 0 0 0 0
30 7 12 1 0 0 0 0
31 7 4 1 0 0 0 0
32 8 7 2 0 0 0 0
33 9 10 2 0 0 0 0
34 9 8 1 0 0 0 0
35 10 11 1 0 0 0 0
36 11 12 2 0 0 0 0
37 15 13 1 0 0 0 0
38 15 14 1 1 0 0 0
39 16 15 1 0 0 0 0
40 16 18 1 0 0 0 0
41 17 16 2 0 0 0 0
42 M END
43 > <MODEL>
44 1
45
46 > <REMARK>
47 VINA RESULT: -6.3 0.000 0.000
48 Name =
49 5 active torsions:
50 status: ('A' for Active; 'I' for Inactive)
51 1 A between atoms: C_1 and C_8
52 2 A between atoms: C_2 and C_13
53 3 A between atoms: C_8 and C_9
54 4 A between atoms: C_8 and O_18
55 5 A between atoms: C_10 and O_18
56 x y z vdW Elec q Type
57 _______ _______ _______ _____ _____ ______ ____
58
59 > <TORSDO>
60 F 4
61
62 > <SCORE>
63 -6.3
64
65 > <RMSD_LB>
66 0.000
67
68 > <RMSD_UB>
69 0.000
70
71 $$$$
72 =
73 OpenBabel09021916083D
74
75 18 19 0 0 1 0 0 0 0 0999 V2000
76 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
77 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
78 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
79 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
80 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
81 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
82 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
83 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
84 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
85 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
86 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
87 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
88 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
89 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
90 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0
91 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
92 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
93 37.7410 -42.4950 73.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
94 1 2 1 0 0 0 0
95 1 13 1 0 0 0 0
96 3 2 2 0 0 0 0
97 4 3 1 0 0 0 0
98 5 4 2 0 0 0 0
99 5 6 1 0 0 0 0
100 6 1 2 0 0 0 0
101 7 8 1 0 0 0 0
102 7 4 1 0 0 0 0
103 9 8 2 0 0 0 0
104 10 9 1 0 0 0 0
105 11 10 2 0 0 0 0
106 11 12 1 0 0 0 0
107 12 7 2 0 0 0 0
108 15 13 1 0 0 0 0
109 15 14 1 1 0 0 0
110 16 15 1 0 0 0 0
111 16 17 1 0 0 0 0
112 18 16 2 0 0 0 0
113 M END
114 > <MODEL>
115 2
116
117 > <REMARK>
118 VINA RESULT: -6.3 0.098 1.351
119 Name =
120 5 active torsions:
121 status: ('A' for Active; 'I' for Inactive)
122 1 A between atoms: C_1 and C_8
123 2 A between atoms: C_2 and C_13
124 3 A between atoms: C_8 and C_9
125 4 A between atoms: C_8 and O_18
126 5 A between atoms: C_10 and O_18
127 x y z vdW Elec q Type
128 _______ _______ _______ _____ _____ ______ ____
129
130 > <TORSDO>
131 F 4
132
133 > <SCORE>
134 -6.3
135
136 > <RMSD_LB>
137 0.098
138
139 > <RMSD_UB>
140 1.351
141
142 $$$$
143 =
144 OpenBabel09021916083D
145
146 18 19 0 0 1 0 0 0 0 0999 V2000
147 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
148 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
149 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
150 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
151 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
152 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
153 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
154 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
155 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
156 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
157 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
158 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
159 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
160 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
161 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
162 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
163 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
164 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
165 1 2 2 0 0 0 0
166 2 3 1 0 0 0 0
167 4 7 1 0 0 0 0
168 4 3 2 0 0 0 0
169 5 4 1 0 0 0 0
170 6 5 2 0 0 0 0
171 6 1 1 0 0 0 0
172 7 8 1 0 0 0 0
173 8 9 2 0 0 0 0
174 10 9 1 0 0 0 0
175 11 10 2 0 0 0 0
176 12 7 2 0 0 0 0
177 12 11 1 0 0 0 0
178 13 1 1 0 0 0 0
179 15 14 1 1 0 0 0
180 15 13 1 0 0 0 0
181 16 15 1 0 0 0 0
182 16 18 1 0 0 0 0
183 17 16 2 0 0 0 0
184 M END
185 > <MODEL>
186 3
187
188 > <REMARK>
189 VINA RESULT: -5.7 3.624 7.224
190 Name =
191 5 active torsions:
192 status: ('A' for Active; 'I' for Inactive)
193 1 A between atoms: C_1 and C_8
194 2 A between atoms: C_2 and C_13
195 3 A between atoms: C_8 and C_9
196 4 A between atoms: C_8 and O_18
197 5 A between atoms: C_10 and O_18
198 x y z vdW Elec q Type
199 _______ _______ _______ _____ _____ ______ ____
200
201 > <TORSDO>
202 F 4
203
204 > <SCORE>
205 -5.7
206
207 > <RMSD_LB>
208 3.624
209
210 > <RMSD_UB>
211 7.224
212
213 $$$$
214 =
215 OpenBabel09021916083D
216
217 18 19 0 0 1 0 0 0 0 0999 V2000
218 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
219 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
220 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
221 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
222 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
223 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
224 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
225 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
226 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
227 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
228 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
229 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
230 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
231 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
232 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 0 0 0 0
233 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
234 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
235 31.0380 -45.1270 69.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
236 1 6 1 0 0 0 0
237 2 1 2 0 0 0 0
238 2 3 1 0 0 0 0
239 3 4 2 0 0 0 0
240 4 5 1 0 0 0 0
241 4 7 1 0 0 0 0
242 6 5 2 0 0 0 0
243 7 12 1 0 0 0 0
244 8 7 2 0 0 0 0
245 8 9 1 0 0 0 0
246 9 10 2 0 0 0 0
247 10 11 1 0 0 0 0
248 12 11 2 0 0 0 0
249 13 1 1 0 0 0 0
250 15 14 1 1 0 0 0
251 15 13 1 0 0 0 0
252 16 15 1 0 0 0 0
253 17 16 1 0 0 0 0
254 18 16 2 0 0 0 0
255 M END
256 > <MODEL>
257 4
258
259 > <REMARK>
260 VINA RESULT: -5.7 3.358 7.047
261 Name =
262 5 active torsions:
263 status: ('A' for Active; 'I' for Inactive)
264 1 A between atoms: C_1 and C_8
265 2 A between atoms: C_2 and C_13
266 3 A between atoms: C_8 and C_9
267 4 A between atoms: C_8 and O_18
268 5 A between atoms: C_10 and O_18
269 x y z vdW Elec q Type
270 _______ _______ _______ _____ _____ ______ ____
271
272 > <TORSDO>
273 F 4
274
275 > <SCORE>
276 -5.7
277
278 > <RMSD_LB>
279 3.358
280
281 > <RMSD_UB>
282 7.047
283
284 $$$$
285 =
286 OpenBabel09021916083D
287
288 18 19 0 0 1 0 0 0 0 0999 V2000
289 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
290 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
291 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
292 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
293 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
294 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
295 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
296 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
297 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
298 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
299 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
300 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
301 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
302 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
303 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 0 0 0 0
304 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
305 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
306 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
307 1 13 1 0 0 0 0
308 1 2 2 0 0 0 0
309 3 2 1 0 0 0 0
310 4 3 2 0 0 0 0
311 5 6 2 0 0 0 0
312 5 4 1 0 0 0 0
313 6 1 1 0 0 0 0
314 7 8 1 0 0 0 0
315 7 4 1 0 0 0 0
316 9 8 2 0 0 0 0
317 10 9 1 0 0 0 0
318 11 10 2 0 0 0 0
319 11 12 1 0 0 0 0
320 12 7 2 0 0 0 0
321 15 14 1 6 0 0 0
322 15 13 1 0 0 0 0
323 16 18 1 0 0 0 0
324 16 15 1 0 0 0 0
325 17 16 2 0 0 0 0
326 M END
327 > <MODEL>
328 5
329
330 > <REMARK>
331 VINA RESULT: -5.6 1.306 2.024
332 Name =
333 5 active torsions:
334 status: ('A' for Active; 'I' for Inactive)
335 1 A between atoms: C_1 and C_8
336 2 A between atoms: C_2 and C_13
337 3 A between atoms: C_8 and C_9
338 4 A between atoms: C_8 and O_18
339 5 A between atoms: C_10 and O_18
340 x y z vdW Elec q Type
341 _______ _______ _______ _____ _____ ______ ____
342
343 > <TORSDO>
344 F 4
345
346 > <SCORE>
347 -5.6
348
349 > <RMSD_LB>
350 1.306
351
352 > <RMSD_UB>
353 2.024
354
355 $$$$
356 =
357 OpenBabel09021916083D
358
359 18 19 0 0 1 0 0 0 0 0999 V2000
360 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
361 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
362 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
363 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
364 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
365 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
366 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
367 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
368 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
369 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
370 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
371 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
372 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
373 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
374 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 0 0 0 0
375 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
376 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
377 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
378 1 13 1 0 0 0 0
379 1 6 2 0 0 0 0
380 2 1 1 0 0 0 0
381 3 2 2 0 0 0 0
382 3 4 1 0 0 0 0
383 4 5 2 0 0 0 0
384 5 6 1 0 0 0 0
385 7 4 1 0 0 0 0
386 7 12 2 0 0 0 0
387 8 7 1 0 0 0 0
388 9 8 2 0 0 0 0
389 9 10 1 0 0 0 0
390 10 11 2 0 0 0 0
391 11 12 1 0 0 0 0
392 15 14 1 1 0 0 0
393 15 16 1 0 0 0 0
394 15 13 1 0 0 0 0
395 16 18 1 0 0 0 0
396 17 16 2 0 0 0 0
397 M END
398 > <MODEL>
399 6
400
401 > <REMARK>
402 VINA RESULT: -5.6 1.752 2.598
403 Name =
404 5 active torsions:
405 status: ('A' for Active; 'I' for Inactive)
406 1 A between atoms: C_1 and C_8
407 2 A between atoms: C_2 and C_13
408 3 A between atoms: C_8 and C_9
409 4 A between atoms: C_8 and O_18
410 5 A between atoms: C_10 and O_18
411 x y z vdW Elec q Type
412 _______ _______ _______ _____ _____ ______ ____
413
414 > <TORSDO>
415 F 4
416
417 > <SCORE>
418 -5.6
419
420 > <RMSD_LB>
421 1.752
422
423 > <RMSD_UB>
424 2.598
425
426 $$$$
427 =
428 OpenBabel09021916083D
429
430 18 19 0 0 1 0 0 0 0 0999 V2000
431 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
432 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
433 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
434 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
435 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
436 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
437 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
438 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
439 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
440 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
441 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
442 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
443 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
444 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
445 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
446 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
447 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 0 0 0 0
448 28.8370 -44.2960 72.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
449 1 2 2 0 0 0 0
450 2 3 1 0 0 0 0
451 4 7 1 0 0 0 0
452 4 3 2 0 0 0 0
453 5 4 1 0 0 0 0
454 6 5 2 0 0 0 0
455 6 1 1 0 0 0 0
456 7 12 2 0 0 0 0
457 8 9 2 0 0 0 0
458 8 7 1 0 0 0 0
459 9 10 1 0 0 0 0
460 10 11 2 0 0 0 0
461 12 11 1 0 0 0 0
462 13 1 1 0 0 0 0
463 15 13 1 0 0 0 0
464 15 14 1 1 0 0 0
465 16 15 1 0 0 0 0
466 17 16 2 0 0 0 0
467 18 16 1 0 0 0 0
468 M END
469 > <MODEL>
470 7
471
472 > <REMARK>
473 VINA RESULT: -5.4 3.080 6.787
474 Name =
475 5 active torsions:
476 status: ('A' for Active; 'I' for Inactive)
477 1 A between atoms: C_1 and C_8
478 2 A between atoms: C_2 and C_13
479 3 A between atoms: C_8 and C_9
480 4 A between atoms: C_8 and O_18
481 5 A between atoms: C_10 and O_18
482 x y z vdW Elec q Type
483 _______ _______ _______ _____ _____ ______ ____
484
485 > <TORSDO>
486 F 4
487
488 > <SCORE>
489 -5.4
490
491 > <RMSD_LB>
492 3.080
493
494 > <RMSD_UB>
495 6.787
496
497 $$$$
498 =
499 OpenBabel09021916083D
500
501 18 19 0 0 1 0 0 0 0 0999 V2000
502 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
503 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
504 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
505 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
506 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
507 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
508 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
509 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
510 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
511 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
512 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
513 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
514 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0
515 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
516 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
517 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
518 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
519 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
520 1 2 2 0 0 0 0
521 1 6 1 0 0 0 0
522 2 3 1 0 0 0 0
523 3 4 2 0 0 0 0
524 4 7 1 0 0 0 0
525 5 4 1 0 0 0 0
526 6 5 2 0 0 0 0
527 7 8 2 0 0 0 0
528 7 12 1 0 0 0 0
529 8 9 1 0 0 0 0
530 9 10 2 0 0 0 0
531 11 10 1 0 0 0 0
532 12 11 2 0 0 0 0
533 13 1 1 0 0 0 0
534 15 14 1 6 0 0 0
535 15 13 1 0 0 0 0
536 16 15 1 0 0 0 0
537 16 17 1 0 0 0 0
538 18 16 2 0 0 0 0
539 M END
540 > <MODEL>
541 8
542
543 > <REMARK>
544 VINA RESULT: -5.1 4.107 6.896
545 Name =
546 5 active torsions:
547 status: ('A' for Active; 'I' for Inactive)
548 1 A between atoms: C_1 and C_8
549 2 A between atoms: C_2 and C_13
550 3 A between atoms: C_8 and C_9
551 4 A between atoms: C_8 and O_18
552 5 A between atoms: C_10 and O_18
553 x y z vdW Elec q Type
554 _______ _______ _______ _____ _____ ______ ____
555
556 > <TORSDO>
557 F 4
558
559 > <SCORE>
560 -5.1
561
562 > <RMSD_LB>
563 4.107
564
565 > <RMSD_UB>
566 6.896
567
568 $$$$
569 =
570 OpenBabel09021916083D
571
572 18 19 0 0 1 0 0 0 0 0999 V2000
573 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
574 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
575 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
576 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
577 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
578 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
579 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
580 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
581 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
582 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
583 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
584 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
585 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
586 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
587 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
588 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
589 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
590 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
591 1 6 2 0 0 0 0
592 1 2 1 0 0 0 0
593 2 3 2 0 0 0 0
594 3 4 1 0 0 0 0
595 4 7 1 0 0 0 0
596 5 4 2 0 0 0 0
597 6 5 1 0 0 0 0
598 7 8 2 0 0 0 0
599 7 12 1 0 0 0 0
600 8 9 1 0 0 0 0
601 9 10 2 0 0 0 0
602 11 10 1 0 0 0 0
603 12 11 2 0 0 0 0
604 13 15 1 0 0 0 0
605 13 1 1 0 0 0 0
606 15 14 1 6 0 0 0
607 16 15 1 0 0 0 0
608 17 16 1 0 0 0 0
609 18 16 2 0 0 0 0
610 M END
611 > <MODEL>
612 9
613
614 > <REMARK>
615 VINA RESULT: -5.1 4.937 7.596
616 Name =
617 5 active torsions:
618 status: ('A' for Active; 'I' for Inactive)
619 1 A between atoms: C_1 and C_8
620 2 A between atoms: C_2 and C_13
621 3 A between atoms: C_8 and C_9
622 4 A between atoms: C_8 and O_18
623 5 A between atoms: C_10 and O_18
624 x y z vdW Elec q Type
625 _______ _______ _______ _____ _____ ______ ____
626
627 > <TORSDO>
628 F 4
629
630 > <SCORE>
631 -5.1
632
633 > <RMSD_LB>
634 4.937
635
636 > <RMSD_UB>
637 7.596
638
639 $$$$