Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand_docked.sdf @ 8:7a871df65202 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:13:41 -0400
parents
children 90ea16534012
comparison
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7:7b2f205b3f68 8:7a871df65202
1 =
2 OpenBabel07272015383D
3
4 18 19 0 0 1 0 0 0 0 0999 V2000
5 34.9430 -44.6790 75.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
6 34.9810 -45.3120 74.1360 C 0 0 0 0 0 3 0 0 0 0 0 0
7 33.8000 -45.4860 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0
8 32.5650 -45.0460 73.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
9 32.5600 -44.4150 75.1790 C 0 0 0 0 0 3 0 0 0 0 0 0
10 33.7310 -44.2300 75.8970 C 0 0 0 0 0 3 0 0 0 0 0 0
11 31.3080 -45.2470 73.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
12 30.1600 -44.5040 73.4380 C 0 0 0 0 0 3 0 0 0 0 0 0
13 28.9830 -44.6880 72.7230 C 0 0 0 0 0 3 0 0 0 0 0 0
14 28.9280 -45.6270 71.7060 C 0 0 0 0 0 3 0 0 0 0 0 0
15 30.0510 -46.3710 71.4040 C 0 0 0 0 0 3 0 0 0 0 0 0
16 31.2300 -46.1900 72.1180 C 0 0 0 0 0 3 0 0 0 0 0 0
17 36.0990 -44.4850 76.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
18 38.4420 -44.6700 76.3250 C 0 0 0 0 0 1 0 0 0 0 0 0
19 37.3130 -44.2430 75.3990 C 0 0 2 0 0 3 0 0 0 0 0 0
20 37.3440 -42.7630 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
21 37.7170 -42.4800 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
22 36.9800 -41.9400 75.8900 O 0 0 0 0 0 1 0 0 0 0 0 0
23 1 6 1 0 0 0 0
24 1 13 1 0 0 0 0
25 2 1 2 0 0 0 0
26 3 4 2 0 0 0 0
27 3 2 1 0 0 0 0
28 4 5 1 0 0 0 0
29 5 6 2 0 0 0 0
30 7 8 1 0 0 0 0
31 7 4 1 0 0 0 0
32 9 8 2 0 0 0 0
33 10 9 1 0 0 0 0
34 11 10 2 0 0 0 0
35 11 12 1 0 0 0 0
36 12 7 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 $$$$
72 =
73 OpenBabel07272015383D
74
75 18 19 0 0 1 0 0 0 0 0999 V2000
76 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
77 32.9770 -45.9810 73.3150 C 0 0 0 0 0 3 0 0 0 0 0 0
78 34.3280 -45.8550 73.6020 C 0 0 0 0 0 3 0 0 0 0 0 0
79 34.7920 -45.0680 74.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
80 33.8350 -44.4060 75.4450 C 0 0 0 0 0 3 0 0 0 0 0 0
81 32.4790 -44.5220 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0
82 36.2510 -44.9480 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
83 37.1130 -46.0300 74.7440 C 0 0 0 0 0 3 0 0 0 0 0 0
84 38.4720 -45.9310 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0
85 38.9980 -44.7470 75.5040 C 0 0 0 0 0 3 0 0 0 0 0 0
86 38.1650 -43.6660 75.7140 C 0 0 0 0 0 3 0 0 0 0 0 0
87 36.8040 -43.7630 75.4470 C 0 0 0 0 0 3 0 0 0 0 0 0
88 30.7000 -45.4190 73.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
89 29.0680 -44.0450 72.8440 C 0 0 0 0 0 1 0 0 0 0 0 0
90 30.2080 -45.0170 72.5830 C 0 0 2 0 0 3 0 0 0 0 0 0
91 29.7880 -46.2760 71.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
92 28.6430 -46.7120 72.0560 O 0 0 0 0 0 1 0 0 0 0 0 0
93 30.6060 -46.7740 71.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
94 1 6 1 0 0 0 0
95 2 3 1 0 0 0 0
96 2 1 2 0 0 0 0
97 3 4 2 0 0 0 0
98 4 7 1 0 0 0 0
99 4 5 1 0 0 0 0
100 6 5 2 0 0 0 0
101 7 12 1 0 0 0 0
102 8 7 2 0 0 0 0
103 8 9 1 0 0 0 0
104 9 10 2 0 0 0 0
105 10 11 1 0 0 0 0
106 12 11 2 0 0 0 0
107 13 1 1 0 0 0 0
108 15 14 1 1 0 0 0
109 15 13 1 0 0 0 0
110 16 17 1 0 0 0 0
111 16 15 1 0 0 0 0
112 18 16 2 0 0 0 0
113 M END
114 > <MODEL>
115 2
116
117 > <REMARK>
118 VINA RESULT: -5.8 3.237 7.165
119 Name =
120 5 active torsions:
121 status: ('A' for Active; 'I' for Inactive)
122 1 A between atoms: C_1 and C_8
123 2 A between atoms: C_2 and C_13
124 3 A between atoms: C_8 and C_9
125 4 A between atoms: C_8 and O_18
126 5 A between atoms: C_10 and O_18
127 x y z vdW Elec q Type
128 _______ _______ _______ _____ _____ ______ ____
129
130 > <TORSDO>
131 F 4
132
133 > <SCORE>
134 -5.8
135
136 > <RMSD_LB>
137 3.237
138
139 > <RMSD_UB>
140 7.165
141
142 $$$$
143 =
144 OpenBabel07272015383D
145
146 18 19 0 0 1 0 0 0 0 0999 V2000
147 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
148 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0
149 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0
150 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
151 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0
152 31.7850 -44.3650 74.7800 C 0 0 0 0 0 3 0 0 0 0 0 0
153 35.5020 -45.1010 75.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
154 35.9820 -44.0510 75.8860 C 0 0 0 0 0 3 0 0 0 0 0 0
155 37.2950 -44.0350 76.3430 C 0 0 0 0 0 3 0 0 0 0 0 0
156 38.1580 -45.0670 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0
157 37.7030 -46.1140 75.2350 C 0 0 0 0 0 3 0 0 0 0 0 0
158 36.3900 -46.1320 74.7760 C 0 0 0 0 0 3 0 0 0 0 0 0
159 30.1430 -45.1290 73.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
160 29.2510 -43.3800 71.9090 C 0 0 0 0 0 1 0 0 0 0 0 0
161 29.8790 -44.7650 71.8710 C 0 0 2 0 0 3 0 0 0 0 0 0
162 28.9750 -45.8380 71.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
163 28.4260 -45.5710 70.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
164 28.8580 -46.9120 71.8930 O 0 0 0 0 0 1 0 0 0 0 0 0
165 1 6 1 0 0 0 0
166 2 3 1 0 0 0 0
167 2 1 2 0 0 0 0
168 3 4 2 0 0 0 0
169 4 7 1 0 0 0 0
170 4 5 1 0 0 0 0
171 6 5 2 0 0 0 0
172 7 8 1 0 0 0 0
173 8 9 2 0 0 0 0
174 10 9 1 0 0 0 0
175 11 10 2 0 0 0 0
176 12 7 2 0 0 0 0
177 12 11 1 0 0 0 0
178 13 1 1 0 0 0 0
179 15 14 1 1 0 0 0
180 15 13 1 0 0 0 0
181 16 15 1 0 0 0 0
182 16 18 1 0 0 0 0
183 17 16 2 0 0 0 0
184 M END
185 > <MODEL>
186 3
187
188 > <REMARK>
189 VINA RESULT: -5.8 3.605 7.128
190 Name =
191 5 active torsions:
192 status: ('A' for Active; 'I' for Inactive)
193 1 A between atoms: C_1 and C_8
194 2 A between atoms: C_2 and C_13
195 3 A between atoms: C_8 and C_9
196 4 A between atoms: C_8 and O_18
197 5 A between atoms: C_10 and O_18
198 x y z vdW Elec q Type
199 _______ _______ _______ _____ _____ ______ ____
200
201 > <TORSDO>
202 F 4
203
204 > <SCORE>
205 -5.8
206
207 > <RMSD_LB>
208 3.605
209
210 > <RMSD_UB>
211 7.128
212
213 $$$$
214 =
215 OpenBabel07272015383D
216
217 18 19 0 0 1 0 0 0 0 0999 V2000
218 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
219 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0
220 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0
221 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
222 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0
223 32.8580 -41.9050 78.2550 C 0 0 0 0 0 3 0 0 0 0 0 0
224 33.4020 -44.6730 75.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
225 32.1840 -45.3420 75.5520 C 0 0 0 0 0 3 0 0 0 0 0 0
226 31.9750 -46.2280 74.5030 C 0 0 0 0 0 3 0 0 0 0 0 0
227 32.9850 -46.4700 73.5870 C 0 0 0 0 0 3 0 0 0 0 0 0
228 34.1960 -45.8190 73.7190 C 0 0 0 0 0 3 0 0 0 0 0 0
229 34.4080 -44.9330 74.7690 C 0 0 0 0 0 3 0 0 0 0 0 0
230 34.2400 -41.0830 80.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
231 35.8990 -39.5050 79.4490 C 0 0 0 0 0 1 0 0 0 0 0 0
232 34.4180 -39.7020 79.7310 C 0 0 2 0 0 3 0 0 0 0 0 0
233 33.9040 -38.9060 80.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
234 34.6660 -38.8080 81.9090 O 0 0 0 0 0 1 0 0 0 0 0 0
235 32.7710 -38.3940 80.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
236 1 13 1 0 0 0 0
237 2 1 1 0 0 0 0
238 3 2 2 0 0 0 0
239 4 5 2 0 0 0 0
240 4 3 1 0 0 0 0
241 5 6 1 0 0 0 0
242 6 1 2 0 0 0 0
243 7 4 1 0 0 0 0
244 8 7 1 0 0 0 0
245 9 8 2 0 0 0 0
246 10 11 2 0 0 0 0
247 10 9 1 0 0 0 0
248 11 12 1 0 0 0 0
249 12 7 2 0 0 0 0
250 15 14 1 1 0 0 0
251 15 13 1 0 0 0 0
252 15 16 1 0 0 0 0
253 16 17 1 0 0 0 0
254 18 16 2 0 0 0 0
255 M END
256 > <MODEL>
257 4
258
259 > <REMARK>
260 VINA RESULT: -5.7 4.132 5.378
261 Name =
262 5 active torsions:
263 status: ('A' for Active; 'I' for Inactive)
264 1 A between atoms: C_1 and C_8
265 2 A between atoms: C_2 and C_13
266 3 A between atoms: C_8 and C_9
267 4 A between atoms: C_8 and O_18
268 5 A between atoms: C_10 and O_18
269 x y z vdW Elec q Type
270 _______ _______ _______ _____ _____ ______ ____
271
272 > <TORSDO>
273 F 4
274
275 > <SCORE>
276 -5.7
277
278 > <RMSD_LB>
279 4.132
280
281 > <RMSD_UB>
282 5.378
283
284 $$$$
285 =
286 OpenBabel07272015383D
287
288 18 19 0 0 1 0 0 0 0 0999 V2000
289 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
290 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0
291 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0
292 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
293 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0
294 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0
295 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
296 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0
297 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0
298 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0
299 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0
300 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0
301 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
302 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0
303 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0
304 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
305 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0
306 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
307 1 13 1 0 0 0 0
308 1 2 1 0 0 0 0
309 3 2 2 0 0 0 0
310 4 3 1 0 0 0 0
311 5 6 1 0 0 0 0
312 5 4 2 0 0 0 0
313 6 1 2 0 0 0 0
314 7 4 1 0 0 0 0
315 7 12 1 0 0 0 0
316 8 7 2 0 0 0 0
317 9 8 1 0 0 0 0
318 9 10 2 0 0 0 0
319 10 11 1 0 0 0 0
320 11 12 2 0 0 0 0
321 15 14 1 1 0 0 0
322 15 16 1 0 0 0 0
323 15 13 1 0 0 0 0
324 16 17 1 0 0 0 0
325 18 16 2 0 0 0 0
326 M END
327 > <MODEL>
328 5
329
330 > <REMARK>
331 VINA RESULT: -5.7 1.315 2.281
332 Name =
333 5 active torsions:
334 status: ('A' for Active; 'I' for Inactive)
335 1 A between atoms: C_1 and C_8
336 2 A between atoms: C_2 and C_13
337 3 A between atoms: C_8 and C_9
338 4 A between atoms: C_8 and O_18
339 5 A between atoms: C_10 and O_18
340 x y z vdW Elec q Type
341 _______ _______ _______ _____ _____ ______ ____
342
343 > <TORSDO>
344 F 4
345
346 > <SCORE>
347 -5.7
348
349 > <RMSD_LB>
350 1.315
351
352 > <RMSD_UB>
353 2.281
354
355 $$$$
356 =
357 OpenBabel07272015383D
358
359 18 19 0 0 1 0 0 0 0 0999 V2000
360 35.8460 -45.0340 75.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
361 35.6920 -45.6730 74.4190 C 0 0 0 0 0 3 0 0 0 0 0 0
362 34.4450 -45.6830 73.8140 C 0 0 0 0 0 3 0 0 0 0 0 0
363 33.3280 -45.0720 74.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
364 33.5150 -44.4400 75.6400 C 0 0 0 0 0 3 0 0 0 0 0 0
365 34.7560 -44.4170 76.2580 C 0 0 0 0 0 3 0 0 0 0 0 0
366 31.9960 -45.0990 73.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
367 31.7080 -46.0500 72.7500 C 0 0 0 0 0 3 0 0 0 0 0 0
368 30.4730 -46.0800 72.1140 C 0 0 0 0 0 3 0 0 0 0 0 0
369 29.5000 -45.1510 72.4440 C 0 0 0 0 0 3 0 0 0 0 0 0
370 29.7640 -44.2030 73.4140 C 0 0 0 0 0 3 0 0 0 0 0 0
371 30.9990 -44.1710 74.0510 C 0 0 0 0 0 3 0 0 0 0 0 0
372 37.0740 -45.0010 76.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
373 37.3100 -43.1220 74.8630 C 0 0 0 0 0 1 0 0 0 0 0 0
374 38.0060 -43.9940 75.8950 C 0 0 2 0 0 3 0 0 0 0 0 0
375 39.2570 -44.6950 75.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
376 40.3510 -44.3150 75.8320 O 0 0 0 0 0 1 0 0 0 0 0 0
377 39.1030 -45.6070 74.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
378 1 6 1 0 0 0 0
379 1 13 1 0 0 0 0
380 2 1 2 0 0 0 0
381 3 4 2 0 0 0 0
382 3 2 1 0 0 0 0
383 4 5 1 0 0 0 0
384 5 6 2 0 0 0 0
385 7 12 1 0 0 0 0
386 7 4 1 0 0 0 0
387 8 7 2 0 0 0 0
388 9 10 2 0 0 0 0
389 9 8 1 0 0 0 0
390 10 11 1 0 0 0 0
391 11 12 2 0 0 0 0
392 15 14 1 6 0 0 0
393 15 13 1 0 0 0 0
394 16 17 1 0 0 0 0
395 16 15 1 0 0 0 0
396 18 16 2 0 0 0 0
397 M END
398 > <MODEL>
399 6
400
401 > <REMARK>
402 VINA RESULT: -5.5 1.448 2.150
403 Name =
404 5 active torsions:
405 status: ('A' for Active; 'I' for Inactive)
406 1 A between atoms: C_1 and C_8
407 2 A between atoms: C_2 and C_13
408 3 A between atoms: C_8 and C_9
409 4 A between atoms: C_8 and O_18
410 5 A between atoms: C_10 and O_18
411 x y z vdW Elec q Type
412 _______ _______ _______ _____ _____ ______ ____
413
414 > <TORSDO>
415 F 4
416
417 > <SCORE>
418 -5.5
419
420 > <RMSD_LB>
421 1.448
422
423 > <RMSD_UB>
424 2.150
425
426 $$$$
427 =
428 OpenBabel07272015383D
429
430 18 19 0 0 1 0 0 0 0 0999 V2000
431 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
432 35.9570 -40.7360 77.3540 C 0 0 0 0 0 3 0 0 0 0 0 0
433 35.3760 -40.0820 78.4290 C 0 0 0 0 0 3 0 0 0 0 0 0
434 34.6510 -40.7690 79.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
435 34.5330 -42.1580 79.2780 C 0 0 0 0 0 3 0 0 0 0 0 0
436 35.1100 -42.8300 78.2110 C 0 0 0 0 0 3 0 0 0 0 0 0
437 34.0340 -40.0410 80.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
438 34.8230 -39.3020 81.4470 C 0 0 0 0 0 3 0 0 0 0 0 0
439 34.2590 -38.6250 82.5220 C 0 0 0 0 0 3 0 0 0 0 0 0
440 32.8920 -38.6800 82.7370 C 0 0 0 0 0 3 0 0 0 0 0 0
441 32.0950 -39.4040 81.8720 C 0 0 0 0 0 3 0 0 0 0 0 0
442 32.6560 -40.0830 80.7960 C 0 0 0 0 0 3 0 0 0 0 0 0
443 36.3930 -42.8000 76.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
444 37.9830 -44.5450 76.2410 C 0 0 0 0 0 1 0 0 0 0 0 0
445 36.4980 -44.2170 76.2720 C 0 0 2 0 0 3 0 0 0 0 0 0
446 35.7090 -44.8040 75.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
447 36.2130 -45.7810 74.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
448 34.6110 -44.2830 74.8280 O 0 0 0 0 0 1 0 0 0 0 0 0
449 1 2 2 0 0 0 0
450 1 6 1 0 0 0 0
451 2 3 1 0 0 0 0
452 3 4 2 0 0 0 0
453 4 7 1 0 0 0 0
454 5 4 1 0 0 0 0
455 6 5 2 0 0 0 0
456 7 12 2 0 0 0 0
457 7 8 1 0 0 0 0
458 8 9 2 0 0 0 0
459 9 10 1 0 0 0 0
460 11 10 2 0 0 0 0
461 12 11 1 0 0 0 0
462 13 15 1 0 0 0 0
463 13 1 1 0 0 0 0
464 15 14 1 6 0 0 0
465 16 15 1 0 0 0 0
466 17 16 2 0 0 0 0
467 18 16 1 0 0 0 0
468 M END
469 > <MODEL>
470 7
471
472 > <REMARK>
473 VINA RESULT: -5.2 5.042 7.639
474 Name =
475 5 active torsions:
476 status: ('A' for Active; 'I' for Inactive)
477 1 A between atoms: C_1 and C_8
478 2 A between atoms: C_2 and C_13
479 3 A between atoms: C_8 and C_9
480 4 A between atoms: C_8 and O_18
481 5 A between atoms: C_10 and O_18
482 x y z vdW Elec q Type
483 _______ _______ _______ _____ _____ ______ ____
484
485 > <TORSDO>
486 F 4
487
488 > <SCORE>
489 -5.2
490
491 > <RMSD_LB>
492 5.042
493
494 > <RMSD_UB>
495 7.639
496
497 $$$$
498 =
499 OpenBabel07272015383D
500
501 18 19 0 0 1 0 0 0 0 0999 V2000
502 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
503 34.9940 -43.6930 77.4190 C 0 0 0 0 0 3 0 0 0 0 0 0
504 34.8080 -42.5880 78.2350 C 0 0 0 0 0 3 0 0 0 0 0 0
505 33.5870 -41.9000 78.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
506 32.5440 -42.3730 77.4820 C 0 0 0 0 0 3 0 0 0 0 0 0
507 32.7100 -43.4790 76.6620 C 0 0 0 0 0 3 0 0 0 0 0 0
508 33.4140 -40.7120 79.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
509 34.4640 -40.2590 79.9780 C 0 0 0 0 0 3 0 0 0 0 0 0
510 34.3110 -39.1570 80.8110 C 0 0 0 0 0 3 0 0 0 0 0 0
511 33.0990 -38.4880 80.8610 C 0 0 0 0 0 3 0 0 0 0 0 0
512 32.0490 -38.9180 80.0730 C 0 0 0 0 0 3 0 0 0 0 0 0
513 32.1990 -40.0210 79.2400 C 0 0 0 0 0 3 0 0 0 0 0 0
514 34.0870 -45.2390 75.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
515 33.6280 -46.0800 73.6550 C 0 0 0 0 0 1 0 0 0 0 0 0
516 34.4040 -45.0340 74.4410 C 0 0 2 0 0 3 0 0 0 0 0 0
517 35.9180 -45.1470 74.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
518 36.4550 -46.1740 74.7550 O 0 0 0 0 0 1 0 0 0 0 0 0
519 36.5160 -44.2200 73.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
520 1 6 2 0 0 0 0
521 1 2 1 0 0 0 0
522 2 3 2 0 0 0 0
523 3 4 1 0 0 0 0
524 4 7 1 0 0 0 0
525 5 4 2 0 0 0 0
526 6 5 1 0 0 0 0
527 7 12 2 0 0 0 0
528 7 8 1 0 0 0 0
529 8 9 2 0 0 0 0
530 9 10 1 0 0 0 0
531 11 10 2 0 0 0 0
532 12 11 1 0 0 0 0
533 13 1 1 0 0 0 0
534 15 14 1 6 0 0 0
535 15 13 1 0 0 0 0
536 16 15 1 0 0 0 0
537 16 17 1 0 0 0 0
538 18 16 2 0 0 0 0
539 M END
540 > <MODEL>
541 8
542
543 > <REMARK>
544 VINA RESULT: -5.1 4.047 6.722
545 Name =
546 5 active torsions:
547 status: ('A' for Active; 'I' for Inactive)
548 1 A between atoms: C_1 and C_8
549 2 A between atoms: C_2 and C_13
550 3 A between atoms: C_8 and C_9
551 4 A between atoms: C_8 and O_18
552 5 A between atoms: C_10 and O_18
553 x y z vdW Elec q Type
554 _______ _______ _______ _____ _____ ______ ____
555
556 > <TORSDO>
557 F 4
558
559 > <SCORE>
560 -5.1
561
562 > <RMSD_LB>
563 4.047
564
565 > <RMSD_UB>
566 6.722
567
568 $$$$
569 =
570 OpenBabel07272015383D
571
572 18 19 0 0 1 0 0 0 0 0999 V2000
573 34.7830 -43.5140 77.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
574 35.4850 -42.9340 78.5520 C 0 0 0 0 0 3 0 0 0 0 0 0
575 34.8800 -41.9340 79.2970 C 0 0 0 0 0 3 0 0 0 0 0 0
576 33.5800 -41.4840 79.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
577 32.9010 -42.0860 77.9530 C 0 0 0 0 0 3 0 0 0 0 0 0
578 33.4900 -43.0900 77.1990 C 0 0 0 0 0 3 0 0 0 0 0 0
579 32.9520 -40.4040 79.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
580 31.6620 -39.9490 79.5500 C 0 0 0 0 0 3 0 0 0 0 0 0
581 31.0700 -38.9400 80.3000 C 0 0 0 0 0 3 0 0 0 0 0 0
582 31.7620 -38.3580 81.3500 C 0 0 0 0 0 3 0 0 0 0 0 0
583 33.0380 -38.7940 81.6500 C 0 0 0 0 0 3 0 0 0 0 0 0
584 33.6320 -39.8030 80.9010 C 0 0 0 0 0 3 0 0 0 0 0 0
585 35.3540 -44.5150 76.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
586 35.8330 -45.5620 74.6810 C 0 0 0 0 0 1 0 0 0 0 0 0
587 35.7350 -44.2270 75.4010 C 0 0 2 0 0 3 0 0 0 0 0 0
588 37.0480 -43.4510 75.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
589 37.0400 -42.2980 74.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
590 38.0320 -44.0110 75.9720 O 0 0 0 0 0 1 0 0 0 0 0 0
591 1 2 1 0 0 0 0
592 2 3 2 0 0 0 0
593 4 3 1 0 0 0 0
594 4 7 1 0 0 0 0
595 5 4 2 0 0 0 0
596 6 1 2 0 0 0 0
597 6 5 1 0 0 0 0
598 7 12 1 0 0 0 0
599 8 7 2 0 0 0 0
600 8 9 1 0 0 0 0
601 9 10 2 0 0 0 0
602 10 11 1 0 0 0 0
603 12 11 2 0 0 0 0
604 13 1 1 0 0 0 0
605 15 14 1 6 0 0 0
606 15 16 1 0 0 0 0
607 15 13 1 0 0 0 0
608 16 18 1 0 0 0 0
609 17 16 2 0 0 0 0
610 M END
611 > <MODEL>
612 9
613
614 > <REMARK>
615 VINA RESULT: -5.0 4.531 6.799
616 Name =
617 5 active torsions:
618 status: ('A' for Active; 'I' for Inactive)
619 1 A between atoms: C_1 and C_8
620 2 A between atoms: C_2 and C_13
621 3 A between atoms: C_8 and C_9
622 4 A between atoms: C_8 and O_18
623 5 A between atoms: C_10 and O_18
624 x y z vdW Elec q Type
625 _______ _______ _______ _____ _____ ______ ____
626
627 > <TORSDO>
628 F 4
629
630 > <SCORE>
631 -5.0
632
633 > <RMSD_LB>
634 4.531
635
636 > <RMSD_UB>
637 6.799
638
639 $$$$