Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand3_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
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comparison
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6:0ae768a0e5c0 7:7b2f205b3f68
1 =
2 OpenBabel09021916093D
3
4 15 15 0 0 0 0 0 0 0 0999 V2000
5 35.5160 -44.1770 76.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
6 34.5400 -44.3480 75.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
7 34.8770 -44.9300 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
8 36.1800 -45.3120 74.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
9 37.1490 -45.1400 75.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
10 36.8160 -44.5650 76.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
11 38.5720 -45.5740 74.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
12 39.4810 -44.8440 75.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
13 38.7610 -46.6440 74.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
14 35.3170 -42.2230 77.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
15 35.0570 -43.6050 77.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
16 33.2440 -43.9490 75.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
17 32.4200 -44.9350 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
18 33.8380 -45.0140 73.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
19 33.1260 -46.2430 73.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
20 1 11 1 0 0 0 0
21 2 12 1 0 0 0 0
22 2 1 2 0 0 0 0
23 3 2 1 0 0 0 0
24 4 3 2 0 0 0 0
25 4 5 1 0 0 0 0
26 5 6 2 0 0 0 0
27 6 1 1 0 0 0 0
28 7 5 1 0 0 0 0
29 7 8 1 0 0 0 0
30 9 7 2 0 0 0 0
31 11 10 1 0 0 0 0
32 12 13 1 0 0 0 0
33 14 3 1 0 0 0 0
34 15 14 1 0 0 0 0
35 M END
36 > <MODEL>
37 1
38
39 > <REMARK>
40 VINA RESULT: -4.7 0.000 0.000
41 Name =
42 7 active torsions:
43 status: ('A' for Active; 'I' for Inactive)
44 1 A between atoms: C_1 and O_11
45 2 A between atoms: C_2 and C_5
46 3 A between atoms: C_3 and O_11
47 4 A between atoms: C_7 and O_13
48 5 A between atoms: C_8 and O_12
49 6 A between atoms: C_9 and O_12
50 7 A between atoms: C_10 and O_13
51 x y z vdW Elec q Type
52 _______ _______ _______ _____ _____ ______ ____
53
54 > <TORSDO>
55 F 4
56
57 > <SCORE>
58 -4.7
59
60 > <RMSD_LB>
61 0.000
62
63 > <RMSD_UB>
64 0.000
65
66 $$$$
67 =
68 OpenBabel09021916093D
69
70 15 15 0 0 0 0 0 0 0 0999 V2000
71 34.4290 -45.2520 74.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
72 34.1990 -44.7310 75.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
73 35.2630 -44.2340 76.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
74 36.5440 -44.2810 76.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
75 36.7700 -44.8010 74.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
76 35.7120 -45.2930 74.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
77 38.1730 -44.8380 74.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
78 38.6020 -43.8130 73.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
79 38.8260 -45.8920 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
80 32.8550 -44.9990 72.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
81 33.3040 -45.6970 73.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
82 32.9220 -44.7010 76.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
83 32.2040 -43.5000 76.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
84 34.9060 -43.7790 77.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
85 35.2090 -42.4370 78.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
86 1 2 1 0 0 0 0
87 2 12 1 0 0 0 0
88 2 3 2 0 0 0 0
89 3 14 1 0 0 0 0
90 4 3 1 0 0 0 0
91 5 4 2 0 0 0 0
92 6 1 2 0 0 0 0
93 6 5 1 0 0 0 0
94 7 9 1 0 0 0 0
95 7 5 1 0 0 0 0
96 8 7 2 0 0 0 0
97 10 11 1 0 0 0 0
98 11 1 1 0 0 0 0
99 13 12 1 0 0 0 0
100 14 15 1 0 0 0 0
101 M END
102 > <MODEL>
103 2
104
105 > <REMARK>
106 VINA RESULT: -4.5 0.957 3.283
107 Name =
108 7 active torsions:
109 status: ('A' for Active; 'I' for Inactive)
110 1 A between atoms: C_1 and O_11
111 2 A between atoms: C_2 and C_5
112 3 A between atoms: C_3 and O_11
113 4 A between atoms: C_7 and O_13
114 5 A between atoms: C_8 and O_12
115 6 A between atoms: C_9 and O_12
116 7 A between atoms: C_10 and O_13
117 x y z vdW Elec q Type
118 _______ _______ _______ _____ _____ ______ ____
119
120 > <TORSDO>
121 F 4
122
123 > <SCORE>
124 -4.5
125
126 > <RMSD_LB>
127 0.957
128
129 > <RMSD_UB>
130 3.283
131
132 $$$$
133 =
134 OpenBabel09021916093D
135
136 15 15 0 0 0 0 0 0 0 0999 V2000
137 34.9310 -45.2610 74.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
138 34.3050 -44.6220 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
139 32.9790 -44.1880 75.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
140 32.3000 -44.3700 74.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
141 32.9260 -45.0050 73.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
142 34.2450 -45.4440 73.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
143 32.1730 -45.2170 72.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
144 31.4430 -46.2120 72.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
145 32.3220 -44.3810 71.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
146 37.2740 -45.0460 74.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
147 36.2260 -45.6480 75.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
148 34.9910 -44.4250 77.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
149 35.7130 -43.1990 77.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
150 32.4960 -43.5570 76.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
151 31.4160 -42.6320 76.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
152 1 11 1 0 0 0 0
153 1 2 2 0 0 0 0
154 2 12 1 0 0 0 0
155 3 2 1 0 0 0 0
156 3 14 1 0 0 0 0
157 4 3 2 0 0 0 0
158 5 6 2 0 0 0 0
159 5 4 1 0 0 0 0
160 6 1 1 0 0 0 0
161 7 5 1 0 0 0 0
162 8 7 1 0 0 0 0
163 9 7 2 0 0 0 0
164 10 11 1 0 0 0 0
165 12 13 1 0 0 0 0
166 15 14 1 0 0 0 0
167 M END
168 > <MODEL>
169 3
170
171 > <REMARK>
172 VINA RESULT: -4.3 1.776 4.779
173 Name =
174 7 active torsions:
175 status: ('A' for Active; 'I' for Inactive)
176 1 A between atoms: C_1 and O_11
177 2 A between atoms: C_2 and C_5
178 3 A between atoms: C_3 and O_11
179 4 A between atoms: C_7 and O_13
180 5 A between atoms: C_8 and O_12
181 6 A between atoms: C_9 and O_12
182 7 A between atoms: C_10 and O_13
183 x y z vdW Elec q Type
184 _______ _______ _______ _____ _____ ______ ____
185
186 > <TORSDO>
187 F 4
188
189 > <SCORE>
190 -4.3
191
192 > <RMSD_LB>
193 1.776
194
195 > <RMSD_UB>
196 4.779
197
198 $$$$
199 =
200 OpenBabel09021916093D
201
202 15 15 0 0 0 0 0 0 0 0999 V2000
203 35.5220 -43.9880 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
204 36.6340 -44.1120 75.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
205 36.5070 -44.7340 74.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
206 35.2870 -45.2460 73.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
207 34.1820 -45.1230 74.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
208 34.3030 -44.5000 75.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
209 32.8420 -45.6720 74.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
210 32.8360 -46.6030 73.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
211 31.8130 -45.1630 74.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
212 34.6890 -42.7460 78.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
213 35.7740 -43.3510 77.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
214 37.8560 -43.6160 75.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
215 38.7430 -44.5870 76.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
216 37.6750 -44.8130 73.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
217 37.9300 -43.8820 72.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
218 1 11 1 0 0 0 0
219 2 12 1 0 0 0 0
220 2 1 2 0 0 0 0
221 3 2 1 0 0 0 0
222 4 3 2 0 0 0 0
223 4 5 1 0 0 0 0
224 5 6 2 0 0 0 0
225 6 1 1 0 0 0 0
226 7 5 1 0 0 0 0
227 7 9 1 0 0 0 0
228 8 7 2 0 0 0 0
229 11 10 1 0 0 0 0
230 12 13 1 0 0 0 0
231 14 3 1 0 0 0 0
232 15 14 1 0 0 0 0
233 M END
234 > <MODEL>
235 4
236
237 > <REMARK>
238 VINA RESULT: -4.2 1.517 4.201
239 Name =
240 7 active torsions:
241 status: ('A' for Active; 'I' for Inactive)
242 1 A between atoms: C_1 and O_11
243 2 A between atoms: C_2 and C_5
244 3 A between atoms: C_3 and O_11
245 4 A between atoms: C_7 and O_13
246 5 A between atoms: C_8 and O_12
247 6 A between atoms: C_9 and O_12
248 7 A between atoms: C_10 and O_13
249 x y z vdW Elec q Type
250 _______ _______ _______ _____ _____ ______ ____
251
252 > <TORSDO>
253 F 4
254
255 > <SCORE>
256 -4.2
257
258 > <RMSD_LB>
259 1.517
260
261 > <RMSD_UB>
262 4.201
263
264 $$$$
265 =
266 OpenBabel09021916093D
267
268 15 15 0 0 0 0 0 0 0 0999 V2000
269 36.4800 -44.7740 74.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
270 36.5970 -44.1430 75.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
271 35.4810 -44.0160 76.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
272 34.2580 -44.4930 75.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
273 34.1440 -45.1190 74.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
274 35.2550 -45.2520 73.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
275 32.8060 -45.6550 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
276 31.7880 -45.1380 74.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
277 32.7930 -46.5850 73.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
278 37.8690 -43.9040 72.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
279 37.6480 -44.8450 73.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
280 37.8150 -43.6510 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
281 38.7100 -44.6340 76.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
282 35.7260 -43.3570 77.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
283 34.7810 -42.4080 78.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
284 1 2 1 0 0 0 0
285 2 12 1 0 0 0 0
286 2 3 2 0 0 0 0
287 3 14 1 0 0 0 0
288 4 3 1 0 0 0 0
289 5 4 2 0 0 0 0
290 6 1 2 0 0 0 0
291 6 5 1 0 0 0 0
292 7 5 1 0 0 0 0
293 7 8 1 0 0 0 0
294 9 7 2 0 0 0 0
295 10 11 1 0 0 0 0
296 11 1 1 0 0 0 0
297 12 13 1 0 0 0 0
298 14 15 1 0 0 0 0
299 M END
300 > <MODEL>
301 5
302
303 > <REMARK>
304 VINA RESULT: -4.2 1.498 4.893
305 Name =
306 7 active torsions:
307 status: ('A' for Active; 'I' for Inactive)
308 1 A between atoms: C_1 and O_11
309 2 A between atoms: C_2 and C_5
310 3 A between atoms: C_3 and O_11
311 4 A between atoms: C_7 and O_13
312 5 A between atoms: C_8 and O_12
313 6 A between atoms: C_9 and O_12
314 7 A between atoms: C_10 and O_13
315 x y z vdW Elec q Type
316 _______ _______ _______ _____ _____ ______ ____
317
318 > <TORSDO>
319 F 4
320
321 > <SCORE>
322 -4.2
323
324 > <RMSD_LB>
325 1.498
326
327 > <RMSD_UB>
328 4.893
329
330 $$$$
331 =
332 OpenBabel09021916093D
333
334 15 15 0 0 0 0 0 0 0 0999 V2000
335 34.1110 -40.8850 78.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
336 32.8520 -40.4420 78.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
337 32.1310 -39.5180 78.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
338 32.6530 -39.0640 80.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
339 33.9050 -39.5070 80.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
340 34.6300 -40.4240 79.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
341 34.4820 -38.9960 81.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
342 35.7040 -39.0930 81.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
343 33.7030 -38.5000 82.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
344 35.0370 -43.0820 78.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
345 34.7200 -41.7810 77.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
346 32.3240 -40.9110 76.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
347 31.5540 -42.1020 77.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
348 30.9060 -39.1890 78.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
349 29.7250 -39.4020 79.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
350 1 6 1 0 0 0 0
351 2 1 2 0 0 0 0
352 2 3 1 0 0 0 0
353 3 4 2 0 0 0 0
354 4 5 1 0 0 0 0
355 5 7 1 0 0 0 0
356 6 5 2 0 0 0 0
357 7 8 2 0 0 0 0
358 7 9 1 0 0 0 0
359 11 10 1 0 0 0 0
360 11 1 1 0 0 0 0
361 12 13 1 0 0 0 0
362 12 2 1 0 0 0 0
363 14 3 1 0 0 0 0
364 14 15 1 0 0 0 0
365 M END
366 > <MODEL>
367 6
368
369 > <REMARK>
370 VINA RESULT: -4.0 4.376 7.426
371 Name =
372 7 active torsions:
373 status: ('A' for Active; 'I' for Inactive)
374 1 A between atoms: C_1 and O_11
375 2 A between atoms: C_2 and C_5
376 3 A between atoms: C_3 and O_11
377 4 A between atoms: C_7 and O_13
378 5 A between atoms: C_8 and O_12
379 6 A between atoms: C_9 and O_12
380 7 A between atoms: C_10 and O_13
381 x y z vdW Elec q Type
382 _______ _______ _______ _____ _____ ______ ____
383
384 > <TORSDO>
385 F 4
386
387 > <SCORE>
388 -4.0
389
390 > <RMSD_LB>
391 4.376
392
393 > <RMSD_UB>
394 7.426
395
396 $$$$
397 =
398 OpenBabel09021916093D
399
400 15 15 0 0 0 0 0 0 0 0999 V2000
401 29.8130 -43.9080 73.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
402 31.2080 -44.0120 73.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
403 31.9270 -44.7420 72.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
404 31.2560 -45.3800 71.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
405 29.8680 -45.2760 71.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
406 29.1470 -44.5450 72.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
407 29.1350 -45.9630 70.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
408 29.4720 -47.1180 70.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
409 28.2290 -45.3360 70.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
410 28.3740 -42.0760 74.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
411 29.2270 -43.1570 74.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
412 31.8750 -43.3890 74.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
413 31.9080 -44.1270 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
414 33.2790 -44.7860 73.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
415 33.8740 -45.9710 73.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
416 1 2 1 0 0 0 0
417 1 11 1 0 0 0 0
418 2 12 1 0 0 0 0
419 3 14 1 0 0 0 0
420 3 2 2 0 0 0 0
421 4 3 1 0 0 0 0
422 5 4 2 0 0 0 0
423 5 6 1 0 0 0 0
424 6 1 2 0 0 0 0
425 7 5 1 0 0 0 0
426 8 7 1 0 0 0 0
427 9 7 2 0 0 0 0
428 10 11 1 0 0 0 0
429 12 13 1 0 0 0 0
430 14 15 1 0 0 0 0
431 M END
432 > <MODEL>
433 7
434
435 > <REMARK>
436 VINA RESULT: -3.8 3.822 6.869
437 Name =
438 7 active torsions:
439 status: ('A' for Active; 'I' for Inactive)
440 1 A between atoms: C_1 and O_11
441 2 A between atoms: C_2 and C_5
442 3 A between atoms: C_3 and O_11
443 4 A between atoms: C_7 and O_13
444 5 A between atoms: C_8 and O_12
445 6 A between atoms: C_9 and O_12
446 7 A between atoms: C_10 and O_13
447 x y z vdW Elec q Type
448 _______ _______ _______ _____ _____ ______ ____
449
450 > <TORSDO>
451 F 4
452
453 > <SCORE>
454 -3.8
455
456 > <RMSD_LB>
457 3.822
458
459 > <RMSD_UB>
460 6.869
461
462 $$$$
463 =
464 OpenBabel09021916093D
465
466 15 15 0 0 0 0 0 0 0 0999 V2000
467 33.5480 -39.4820 80.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
468 32.3290 -40.1670 80.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
469 32.1350 -41.1280 79.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
470 33.1420 -41.3810 78.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
471 34.3540 -40.6970 78.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
472 34.5520 -39.7420 79.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
473 35.4610 -40.9870 77.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
474 35.6930 -42.1710 77.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
475 36.0820 -40.0230 77.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
476 34.5580 -38.7910 82.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
477 33.6150 -38.5740 81.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
478 31.3180 -39.9000 81.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
479 30.4360 -38.8530 80.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
480 30.8920 -41.7040 79.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
481 30.4610 -42.4730 78.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
482 1 11 1 0 0 0 0
483 2 1 1 0 0 0 0
484 2 12 1 0 0 0 0
485 3 14 1 0 0 0 0
486 3 2 2 0 0 0 0
487 4 5 2 0 0 0 0
488 4 3 1 0 0 0 0
489 5 6 1 0 0 0 0
490 6 1 2 0 0 0 0
491 7 5 1 0 0 0 0
492 8 7 1 0 0 0 0
493 9 7 2 0 0 0 0
494 11 10 1 0 0 0 0
495 13 12 1 0 0 0 0
496 15 14 1 0 0 0 0
497 M END
498 > <MODEL>
499 8
500
501 > <REMARK>
502 VINA RESULT: -3.7 4.675 6.625
503 Name =
504 7 active torsions:
505 status: ('A' for Active; 'I' for Inactive)
506 1 A between atoms: C_1 and O_11
507 2 A between atoms: C_2 and C_5
508 3 A between atoms: C_3 and O_11
509 4 A between atoms: C_7 and O_13
510 5 A between atoms: C_8 and O_12
511 6 A between atoms: C_9 and O_12
512 7 A between atoms: C_10 and O_13
513 x y z vdW Elec q Type
514 _______ _______ _______ _____ _____ ______ ____
515
516 > <TORSDO>
517 F 4
518
519 > <SCORE>
520 -3.7
521
522 > <RMSD_LB>
523 4.675
524
525 > <RMSD_UB>
526 6.625
527
528 $$$$
529 =
530 OpenBabel09021916093D
531
532 15 15 0 0 0 0 0 0 0 0999 V2000
533 34.1480 -43.6220 77.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
534 32.8810 -43.8000 76.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
535 32.7470 -44.4510 75.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
536 33.8720 -44.8960 74.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
537 35.1320 -44.7170 75.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
538 35.2690 -44.0730 76.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
539 36.3620 -45.2200 74.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
540 36.8640 -44.4890 73.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
541 36.8100 -46.3410 74.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
542 34.8100 -41.7230 78.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
543 34.1440 -42.9800 78.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
544 31.7600 -43.3380 77.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
545 31.3800 -42.0080 76.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
546 31.4580 -44.5350 74.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
547 31.1740 -44.2830 73.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
548 1 11 1 0 0 0 0
549 2 1 1 0 0 0 0
550 2 12 1 0 0 0 0
551 3 2 2 0 0 0 0
552 4 5 2 0 0 0 0
553 4 3 1 0 0 0 0
554 5 6 1 0 0 0 0
555 6 1 2 0 0 0 0
556 7 9 1 0 0 0 0
557 7 5 1 0 0 0 0
558 8 7 2 0 0 0 0
559 11 10 1 0 0 0 0
560 13 12 1 0 0 0 0
561 14 3 1 0 0 0 0
562 15 14 1 0 0 0 0
563 M END
564 > <MODEL>
565 9
566
567 > <REMARK>
568 VINA RESULT: -3.7 1.807 2.240
569 Name =
570 7 active torsions:
571 status: ('A' for Active; 'I' for Inactive)
572 1 A between atoms: C_1 and O_11
573 2 A between atoms: C_2 and C_5
574 3 A between atoms: C_3 and O_11
575 4 A between atoms: C_7 and O_13
576 5 A between atoms: C_8 and O_12
577 6 A between atoms: C_9 and O_12
578 7 A between atoms: C_10 and O_13
579 x y z vdW Elec q Type
580 _______ _______ _______ _____ _____ ______ ____
581
582 > <TORSDO>
583 F 4
584
585 > <SCORE>
586 -3.7
587
588 > <RMSD_LB>
589 1.807
590
591 > <RMSD_UB>
592 2.240
593
594 $$$$