Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand5_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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6:0ae768a0e5c0 7:7b2f205b3f68
1 =
2 OpenBabel09021916103D
3
4 16 18 0 0 1 0 0 0 0 0999 V2000
5 35.0590 -45.0990 74.7630 C 0 0 2 0 0 0 0 0 0 0 0 0
6 34.0860 -44.5170 76.0710 S 0 0 0 0 0 0 0 0 0 0 0 0
7 32.6340 -44.9860 75.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
8 32.9250 -45.7580 74.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
9 34.2710 -45.6170 73.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
10 31.4120 -44.4980 75.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
11 31.0250 -44.7450 77.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
12 31.5510 -45.2630 77.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
13 29.8160 -44.1840 77.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
14 29.4430 -43.5860 76.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
15 30.4050 -43.7650 75.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
16 38.7470 -45.5580 74.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
17 38.7940 -44.2900 75.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
18 37.2940 -43.5240 75.1590 S 0 0 0 0 0 0 0 0 0 0 0 0
19 36.5060 -45.0170 74.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
20 37.4200 -46.0180 74.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
21 1 5 1 1 0 0 0
22 1 15 1 0 0 0 0
23 1 2 1 0 0 0 0
24 3 6 1 6 0 0 0
25 3 2 1 0 0 0 0
26 4 3 1 0 0 0 0
27 5 4 1 0 0 0 0
28 6 7 1 0 0 0 0
29 7 9 1 0 0 0 0
30 7 8 1 0 0 0 0
31 10 9 2 0 0 0 0
32 11 6 2 0 0 0 0
33 11 10 1 0 0 0 0
34 12 13 1 0 0 0 0
35 14 13 1 0 0 0 0
36 15 16 1 1 0 0 0
37 15 14 1 0 0 0 0
38 16 12 1 0 0 0 0
39 M END
40 > <MODEL>
41 1
42
43 > <REMARK>
44 VINA RESULT: -5.2 0.000 0.000
45 Name =
46 2 active torsions:
47 status: ('A' for Active; 'I' for Inactive)
48 1 A between atoms: C_5 and C_7
49 2 A between atoms: C_10 and C_11
50 x y z vdW Elec q Type
51 _______ _______ _______ _____ _____ ______ ____
52
53 > <TORSDO>
54 F 2
55
56 > <SCORE>
57 -5.2
58
59 > <RMSD_LB>
60 0.000
61
62 > <RMSD_UB>
63 0.000
64
65 $$$$
66 =
67 OpenBabel09021916103D
68
69 16 18 0 0 1 0 0 0 0 0999 V2000
70 33.8500 -44.7820 74.9490 C 0 0 2 0 0 0 0 0 0 0 0 0
71 35.4480 -44.9340 74.3020 S 0 0 0 0 0 0 0 0 0 0 0 0
72 36.1510 -44.3520 75.7640 C 0 0 2 0 0 0 0 0 0 0 0 0
73 35.1930 -44.2700 76.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
74 33.8900 -44.2950 76.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
75 37.5630 -44.0470 75.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
76 38.0840 -42.9300 75.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
77 37.5490 -42.2030 74.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
78 39.4400 -42.9460 75.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
79 39.7680 -44.0930 75.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
80 38.6290 -44.8130 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
81 31.2980 -46.1930 72.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
82 30.5800 -45.0930 72.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
83 31.2460 -44.2290 74.2080 S 0 0 0 0 0 0 0 0 0 0 0 0
84 32.6910 -45.1630 74.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
85 32.5530 -46.2320 73.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
86 1 5 1 1 0 0 0
87 2 1 1 0 0 0 0
88 2 3 1 0 0 0 0
89 3 6 1 6 0 0 0
90 3 4 1 0 0 0 0
91 5 4 1 0 0 0 0
92 6 11 2 0 0 0 0
93 7 9 1 0 0 0 0
94 7 6 1 0 0 0 0
95 8 7 1 0 0 0 0
96 9 10 2 0 0 0 0
97 10 11 1 0 0 0 0
98 12 13 1 0 0 0 0
99 12 16 1 0 0 0 0
100 13 14 1 0 0 0 0
101 15 16 1 6 0 0 0
102 15 14 1 0 0 0 0
103 15 1 1 0 0 0 0
104 M END
105 > <MODEL>
106 2
107
108 > <REMARK>
109 VINA RESULT: -5.1 3.519 6.461
110 Name =
111 2 active torsions:
112 status: ('A' for Active; 'I' for Inactive)
113 1 A between atoms: C_5 and C_7
114 2 A between atoms: C_10 and C_11
115 x y z vdW Elec q Type
116 _______ _______ _______ _____ _____ ______ ____
117
118 > <TORSDO>
119 F 2
120
121 > <SCORE>
122 -5.1
123
124 > <RMSD_LB>
125 3.519
126
127 > <RMSD_UB>
128 6.461
129
130 $$$$
131 =
132 OpenBabel09021916103D
133
134 16 18 0 0 1 0 0 0 0 0999 V2000
135 34.1550 -44.8900 74.8460 C 0 0 2 0 0 0 0 0 0 0 0 0
136 33.5430 -45.4590 73.3300 S 0 0 0 0 0 0 0 0 0 0 0 0
137 31.9410 -44.9700 73.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
138 31.9460 -44.2020 74.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
139 33.1450 -44.3600 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
140 30.9080 -45.4430 72.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
141 31.0840 -46.3940 71.8900 N 0 0 0 0 0 0 0 0 0 0 0 0
142 31.9280 -46.8760 71.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
143 29.9420 -46.5960 71.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
144 29.0450 -45.7520 71.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
145 29.6080 -45.0090 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
146 37.7210 -45.7760 75.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
147 37.7550 -44.7110 76.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
148 36.3580 -43.7670 76.0780 S 0 0 0 0 0 0 0 0 0 0 0 0
149 35.5680 -44.9910 75.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
150 36.4430 -45.9860 74.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
151 1 15 1 0 0 0 0
152 1 5 1 6 0 0 0
153 2 3 1 0 0 0 0
154 2 1 1 0 0 0 0
155 3 6 1 1 0 0 0
156 3 4 1 0 0 0 0
157 4 5 1 0 0 0 0
158 7 6 1 0 0 0 0
159 8 7 1 0 0 0 0
160 9 10 2 0 0 0 0
161 9 7 1 0 0 0 0
162 10 11 1 0 0 0 0
163 11 6 2 0 0 0 0
164 12 13 1 0 0 0 0
165 14 13 1 0 0 0 0
166 15 16 1 1 0 0 0
167 15 14 1 0 0 0 0
168 16 12 1 0 0 0 0
169 M END
170 > <MODEL>
171 3
172
173 > <REMARK>
174 VINA RESULT: -5.1 2.865 3.157
175 Name =
176 2 active torsions:
177 status: ('A' for Active; 'I' for Inactive)
178 1 A between atoms: C_5 and C_7
179 2 A between atoms: C_10 and C_11
180 x y z vdW Elec q Type
181 _______ _______ _______ _____ _____ ______ ____
182
183 > <TORSDO>
184 F 2
185
186 > <SCORE>
187 -5.1
188
189 > <RMSD_LB>
190 2.865
191
192 > <RMSD_UB>
193 3.157
194
195 $$$$
196 =
197 OpenBabel09021916103D
198
199 16 18 0 0 1 0 0 0 0 0999 V2000
200 35.4680 -44.2850 76.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
201 35.6340 -43.2340 77.3770 S 0 0 0 0 0 0 0 0 0 0 0 0
202 33.9240 -43.0840 77.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
203 33.2810 -43.9920 76.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
204 34.1450 -44.4850 75.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
205 33.4770 -42.0640 78.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
206 32.3130 -42.1050 79.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
207 31.6670 -42.8470 79.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
208 32.1550 -40.9870 79.9040 N 0 0 0 0 0 0 0 0 0 0 0 0
209 33.2330 -40.2370 79.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
210 34.0780 -40.8670 78.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
211 38.2550 -46.2920 74.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
212 38.8910 -45.1210 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
213 37.8500 -43.8130 74.6940 S 0 0 0 0 0 0 0 0 0 0 0 0
214 36.6380 -44.8400 75.3570 C 0 0 1 0 0 0 0 0 0 0 0 0
215 36.9580 -46.1570 75.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
216 1 5 1 1 0 0 0
217 1 2 1 0 0 0 0
218 2 3 1 0 0 0 0
219 3 6 1 6 0 0 0
220 4 3 1 0 0 0 0
221 5 4 1 0 0 0 0
222 6 11 2 0 0 0 0
223 6 7 1 0 0 0 0
224 7 9 1 0 0 0 0
225 8 7 1 0 0 0 0
226 10 9 2 0 0 0 0
227 11 10 1 0 0 0 0
228 12 16 1 0 0 0 0
229 13 12 1 0 0 0 0
230 13 14 1 0 0 0 0
231 14 15 1 0 0 0 0
232 15 16 1 1 0 0 0
233 15 1 1 0 0 0 0
234 M END
235 > <MODEL>
236 4
237
238 > <REMARK>
239 VINA RESULT: -5.0 3.087 3.265
240 Name =
241 2 active torsions:
242 status: ('A' for Active; 'I' for Inactive)
243 1 A between atoms: C_5 and C_7
244 2 A between atoms: C_10 and C_11
245 x y z vdW Elec q Type
246 _______ _______ _______ _____ _____ ______ ____
247
248 > <TORSDO>
249 F 2
250
251 > <SCORE>
252 -5.0
253
254 > <RMSD_LB>
255 3.087
256
257 > <RMSD_UB>
258 3.265
259
260 $$$$
261 =
262 OpenBabel09021916103D
263
264 16 18 0 0 1 0 0 0 0 0999 V2000
265 31.7610 -44.8070 73.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
266 33.3320 -45.4930 73.6390 S 0 0 0 0 0 0 0 0 0 0 0 0
267 33.9320 -44.7570 75.0770 C 0 0 2 0 0 0 0 0 0 0 0 0
268 32.8920 -44.2050 75.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
269 31.7360 -44.0450 75.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
270 35.3660 -44.8290 75.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
271 36.1000 -43.9460 75.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
272 35.7250 -43.1810 76.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
273 37.4210 -44.2560 75.9240 N 0 0 0 0 0 0 0 0 0 0 0 0
274 37.5090 -45.3430 75.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
275 36.2530 -45.7270 74.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
276 28.6050 -45.2080 71.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
277 29.2670 -46.1350 71.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
278 30.9240 -46.1090 71.5910 S 0 0 0 0 0 0 0 0 0 0 0 0
279 30.6810 -45.0800 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
280 29.3960 -44.6130 72.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
281 1 5 1 0 0 0 0
282 2 1 1 0 0 0 0
283 2 3 1 0 0 0 0
284 3 6 1 6 0 0 0
285 3 4 1 0 0 0 0
286 5 4 1 0 0 0 0
287 6 7 1 0 0 0 0
288 7 8 1 0 0 0 0
289 9 7 1 0 0 0 0
290 10 9 2 0 0 0 0
291 11 10 1 0 0 0 0
292 11 6 2 0 0 0 0
293 12 16 1 0 0 0 0
294 13 14 1 0 0 0 0
295 13 12 1 0 0 0 0
296 14 15 1 0 0 0 0
297 15 16 1 0 0 0 0
298 15 1 2 0 0 0 0
299 M END
300 > <MODEL>
301 5
302
303 > <REMARK>
304 VINA RESULT: -4.7 3.370 6.518
305 Name =
306 2 active torsions:
307 status: ('A' for Active; 'I' for Inactive)
308 1 A between atoms: C_5 and C_7
309 2 A between atoms: C_10 and C_11
310 x y z vdW Elec q Type
311 _______ _______ _______ _____ _____ ______ ____
312
313 > <TORSDO>
314 F 2
315
316 > <SCORE>
317 -4.7
318
319 > <RMSD_LB>
320 3.370
321
322 > <RMSD_UB>
323 6.518
324
325 $$$$
326 =
327 OpenBabel09021916103D
328
329 16 18 0 0 1 0 0 0 0 0999 V2000
330 34.1060 -42.9810 77.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
331 34.9300 -42.3760 78.9160 S 0 0 0 0 0 0 0 0 0 0 0 0
332 33.5480 -41.4700 79.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
333 32.4470 -41.8160 78.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
334 32.8300 -42.4820 77.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
335 33.7740 -40.5310 80.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
336 33.1230 -40.5450 81.6680 N 0 0 0 0 0 0 0 0 0 0 0 0
337 32.4460 -41.2130 81.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
338 33.5260 -39.5160 82.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
339 34.4350 -38.8480 81.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
340 34.6140 -39.4420 80.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
341 36.3590 -45.0820 75.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
342 35.2820 -45.3050 74.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
343 33.8670 -44.7480 75.4090 S 0 0 0 0 0 0 0 0 0 0 0 0
344 34.7640 -43.9010 76.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
345 36.0910 -44.2280 76.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
346 1 2 1 0 0 0 0
347 2 3 1 0 0 0 0
348 3 6 1 6 0 0 0
349 4 3 1 0 0 0 0
350 5 1 1 0 0 0 0
351 5 4 1 0 0 0 0
352 6 11 2 0 0 0 0
353 6 7 1 0 0 0 0
354 7 8 1 0 0 0 0
355 7 9 1 0 0 0 0
356 10 9 2 0 0 0 0
357 11 10 1 0 0 0 0
358 12 16 1 0 0 0 0
359 13 14 1 0 0 0 0
360 13 12 1 0 0 0 0
361 14 15 1 0 0 0 0
362 15 1 2 0 0 0 0
363 16 15 1 0 0 0 0
364 M END
365 > <MODEL>
366 6
367
368 > <REMARK>
369 VINA RESULT: -4.6 4.927 5.506
370 Name =
371 2 active torsions:
372 status: ('A' for Active; 'I' for Inactive)
373 1 A between atoms: C_5 and C_7
374 2 A between atoms: C_10 and C_11
375 x y z vdW Elec q Type
376 _______ _______ _______ _____ _____ ______ ____
377
378 > <TORSDO>
379 F 2
380
381 > <SCORE>
382 -4.6
383
384 > <RMSD_LB>
385 4.927
386
387 > <RMSD_UB>
388 5.506
389
390 $$$$
391 =
392 OpenBabel09021916103D
393
394 16 18 0 0 1 0 0 0 0 0999 V2000
395 33.0300 -44.2380 75.6770 C 0 0 2 0 0 0 0 0 0 0 0 0
396 34.0800 -45.1160 74.6170 S 0 0 0 0 0 0 0 0 0 0 0 0
397 35.4200 -44.8970 75.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
398 34.9970 -44.3690 76.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
399 33.7130 -43.8020 76.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
400 36.7060 -45.2740 75.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
401 37.5160 -44.4510 74.4250 N 0 0 0 0 0 0 0 0 0 0 0 0
402 37.3190 -43.5060 74.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
403 38.6350 -45.1020 74.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
404 38.5160 -46.3500 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
405 37.3250 -46.5010 75.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
406 29.6560 -43.6590 74.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
407 29.2430 -43.4950 75.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
408 30.4370 -43.9650 76.5910 S 0 0 0 0 0 0 0 0 0 0 0 0
409 31.6270 -44.0600 75.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
410 31.0520 -43.9430 74.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
411 1 5 1 1 0 0 0
412 2 1 1 0 0 0 0
413 2 3 1 0 0 0 0
414 3 6 1 6 0 0 0
415 3 4 1 0 0 0 0
416 5 4 1 0 0 0 0
417 6 11 2 0 0 0 0
418 7 6 1 0 0 0 0
419 8 7 1 0 0 0 0
420 9 7 1 0 0 0 0
421 9 10 2 0 0 0 0
422 10 11 1 0 0 0 0
423 12 13 1 0 0 0 0
424 13 14 1 0 0 0 0
425 15 16 1 1 0 0 0
426 15 1 1 0 0 0 0
427 15 14 1 0 0 0 0
428 16 12 1 0 0 0 0
429 M END
430 > <MODEL>
431 7
432
433 > <REMARK>
434 VINA RESULT: -4.6 3.212 6.623
435 Name =
436 2 active torsions:
437 status: ('A' for Active; 'I' for Inactive)
438 1 A between atoms: C_5 and C_7
439 2 A between atoms: C_10 and C_11
440 x y z vdW Elec q Type
441 _______ _______ _______ _____ _____ ______ ____
442
443 > <TORSDO>
444 F 2
445
446 > <SCORE>
447 -4.6
448
449 > <RMSD_LB>
450 3.212
451
452 > <RMSD_UB>
453 6.623
454
455 $$$$
456 =
457 OpenBabel09021916103D
458
459 16 18 0 0 1 0 0 0 0 0999 V2000
460 38.5200 -43.3470 72.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
461 40.0100 -42.5580 72.3490 S 0 0 0 0 0 0 0 0 0 0 0 0
462 39.5030 -42.3000 70.7220 C 0 0 2 0 0 0 0 0 0 0 0 0
463 38.1600 -42.6100 70.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
464 37.6960 -43.4000 71.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
465 40.5350 -41.8360 69.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
466 41.8320 -42.2250 69.8670 N 0 0 0 0 0 0 0 0 0 0 0 0
467 42.1950 -42.8820 70.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
468 42.5650 -41.5890 68.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
469 41.7130 -40.7870 68.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
470 40.4400 -40.9040 68.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
471 38.0960 -45.1840 75.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
472 37.3050 -44.1650 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
473 37.4170 -42.8720 75.2310 S 0 0 0 0 0 0 0 0 0 0 0 0
474 38.2710 -43.8340 74.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
475 38.6330 -45.0340 74.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
476 1 5 1 1 0 0 0
477 1 15 1 0 0 0 0
478 2 1 1 0 0 0 0
479 3 6 1 6 0 0 0
480 3 2 1 0 0 0 0
481 4 3 1 0 0 0 0
482 4 5 1 0 0 0 0
483 6 7 1 0 0 0 0
484 7 8 1 0 0 0 0
485 9 7 1 0 0 0 0
486 10 11 1 0 0 0 0
487 10 9 2 0 0 0 0
488 11 6 2 0 0 0 0
489 12 13 1 0 0 0 0
490 14 13 1 0 0 0 0
491 15 16 1 6 0 0 0
492 15 14 1 0 0 0 0
493 16 12 1 0 0 0 0
494 M END
495 > <MODEL>
496 8
497
498 > <REMARK>
499 VINA RESULT: -4.6 6.586 8.750
500 Name =
501 2 active torsions:
502 status: ('A' for Active; 'I' for Inactive)
503 1 A between atoms: C_5 and C_7
504 2 A between atoms: C_10 and C_11
505 x y z vdW Elec q Type
506 _______ _______ _______ _____ _____ ______ ____
507
508 > <TORSDO>
509 F 2
510
511 > <SCORE>
512 -4.6
513
514 > <RMSD_LB>
515 6.586
516
517 > <RMSD_UB>
518 8.750
519
520 $$$$
521 =
522 OpenBabel09021916103D
523
524 16 18 0 0 1 0 0 0 0 0999 V2000
525 37.7170 -43.6430 74.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
526 37.8920 -43.5790 72.3070 S 0 0 0 0 0 0 0 0 0 0 0 0
527 39.4300 -42.8130 72.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
528 39.8650 -42.8270 73.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
529 38.8060 -43.0840 74.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
530 39.9700 -42.2960 71.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
531 41.2160 -42.5530 70.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
532 41.8690 -43.1380 71.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
533 41.4450 -41.8960 69.5690 N 0 0 0 0 0 0 0 0 0 0 0 0
534 40.3280 -41.2160 69.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
535 39.3870 -41.4300 70.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
536 34.5520 -45.3650 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
537 34.6300 -44.6830 76.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
538 36.1360 -43.9290 76.2750 S 0 0 0 0 0 0 0 0 0 0 0 0
539 36.5430 -44.2440 74.6330 C 0 0 1 0 0 0 0 0 0 0 0 0
540 35.6320 -45.0890 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
541 1 15 1 0 0 0 0
542 1 5 1 1 0 0 0
543 2 3 1 0 0 0 0
544 2 1 1 0 0 0 0
545 3 6 1 1 0 0 0
546 3 4 1 0 0 0 0
547 4 5 1 0 0 0 0
548 7 8 1 0 0 0 0
549 7 6 1 0 0 0 0
550 9 7 1 0 0 0 0
551 10 9 2 0 0 0 0
552 10 11 1 0 0 0 0
553 11 6 2 0 0 0 0
554 12 13 1 0 0 0 0
555 13 14 1 0 0 0 0
556 15 16 1 6 0 0 0
557 15 14 1 0 0 0 0
558 16 12 1 0 0 0 0
559 M END
560 > <MODEL>
561 9
562
563 > <REMARK>
564 VINA RESULT: -4.6 5.569 8.005
565 Name =
566 2 active torsions:
567 status: ('A' for Active; 'I' for Inactive)
568 1 A between atoms: C_5 and C_7
569 2 A between atoms: C_10 and C_11
570 x y z vdW Elec q Type
571 _______ _______ _______ _____ _____ ______ ____
572
573 > <TORSDO>
574 F 2
575
576 > <SCORE>
577 -4.6
578
579 > <RMSD_LB>
580 5.569
581
582 > <RMSD_UB>
583 8.005
584
585 $$$$