Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand4_docked.sdf @ 10:9bff7ae75b03 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 12:48:24 -0400
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comparison
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9:bbba4373ddc2 10:9bff7ae75b03
1 =
2 OpenBabel09021916103D
3
4 17 17 0 0 1 0 0 0 0 0999 V2000
5 33.6530 -43.4110 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
6 33.5760 -44.3910 75.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
7 32.3800 -45.0310 75.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
8 30.9550 -44.6740 76.4480 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9 32.2790 -45.9490 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
10 33.3990 -46.2450 73.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
11 34.6040 -45.6350 73.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
12 34.6850 -44.7210 75.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
13 36.2300 -43.9700 75.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14 34.3670 -43.9700 78.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
15 35.0650 -44.6170 77.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
16 33.6770 -44.4160 78.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
17 35.1170 -42.9680 78.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
18 35.2970 -40.4860 78.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
19 34.3820 -41.6490 79.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
20 33.8390 -41.4730 80.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
21 34.5070 -41.7050 81.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
22 1 10 1 0 0 0 0
23 2 1 1 0 0 0 0
24 3 2 1 0 0 0 0
25 3 4 1 0 0 0 0
26 5 3 2 0 0 0 0
27 6 7 2 0 0 0 0
28 6 5 1 0 0 0 0
29 7 8 1 0 0 0 0
30 8 9 1 0 0 0 0
31 8 2 2 0 0 0 0
32 10 12 1 0 0 0 0
33 10 13 1 0 0 0 0
34 11 10 1 0 0 0 0
35 13 15 1 0 0 0 0
36 15 14 1 1 0 0 0
37 15 16 1 0 0 0 0
38 16 17 1 0 0 0 0
39 M END
40 > <MODEL>
41 1
42
43 > <REMARK>
44 VINA RESULT: -4.7 0.000 0.000
45 Name =
46 6 active torsions:
47 status: ('A' for Active; 'I' for Inactive)
48 1 A between atoms: C_1 and C_3
49 2 A between atoms: C_3 and C_4
50 3 A between atoms: C_3 and O_12
51 4 A between atoms: C_4 and N_11
52 5 A between atoms: C_5 and C_6
53 6 A between atoms: C_5 and N_11
54 x y z vdW Elec q Type
55 _______ _______ _______ _____ _____ ______ ____
56
57 > <TORSDO>
58 F 5
59
60 > <SCORE>
61 -4.7
62
63 > <RMSD_LB>
64 0.000
65
66 > <RMSD_UB>
67 0.000
68
69 $$$$
70 =
71 OpenBabel09021916103D
72
73 17 17 0 0 1 0 0 0 0 0999 V2000
74 33.7330 -43.3710 76.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
75 33.6010 -44.3820 75.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
76 34.6940 -44.7140 75.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
77 36.2330 -43.9510 75.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
78 34.6020 -45.6330 74.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
79 33.3890 -46.2380 73.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
80 32.2810 -45.9390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
81 32.3930 -45.0150 75.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
82 30.9660 -44.6710 76.4840 Cl 0 0 0 0 0 0 0 0 0 0 0 0
83 34.3590 -43.9470 78.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
84 35.0640 -44.6080 77.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
85 33.6220 -44.3800 78.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
86 35.0770 -42.9630 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
87 35.2850 -40.4890 78.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
88 34.3570 -41.6340 79.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
89 33.8170 -41.4200 80.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
90 32.9040 -41.7450 80.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
91 1 10 1 0 0 0 0
92 2 1 1 0 0 0 0
93 3 4 1 0 0 0 0
94 3 2 2 0 0 0 0
95 5 3 1 0 0 0 0
96 6 5 2 0 0 0 0
97 6 7 1 0 0 0 0
98 7 8 2 0 0 0 0
99 8 2 1 0 0 0 0
100 8 9 1 0 0 0 0
101 10 12 1 0 0 0 0
102 10 13 1 0 0 0 0
103 11 10 1 0 0 0 0
104 13 15 1 0 0 0 0
105 15 14 1 1 0 0 0
106 15 16 1 0 0 0 0
107 16 17 1 0 0 0 0
108 M END
109 > <MODEL>
110 2
111
112 > <REMARK>
113 VINA RESULT: -4.7 0.050 2.418
114 Name =
115 6 active torsions:
116 status: ('A' for Active; 'I' for Inactive)
117 1 A between atoms: C_1 and C_3
118 2 A between atoms: C_3 and C_4
119 3 A between atoms: C_3 and O_12
120 4 A between atoms: C_4 and N_11
121 5 A between atoms: C_5 and C_6
122 6 A between atoms: C_5 and N_11
123 x y z vdW Elec q Type
124 _______ _______ _______ _____ _____ ______ ____
125
126 > <TORSDO>
127 F 5
128
129 > <SCORE>
130 -4.7
131
132 > <RMSD_LB>
133 0.050
134
135 > <RMSD_UB>
136 2.418
137
138 $$$$
139 =
140 OpenBabel09021916103D
141
142 17 17 0 0 1 0 0 0 0 0999 V2000
143 32.3950 -40.3690 79.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
144 33.0640 -39.8760 80.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
145 32.3520 -39.7680 81.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
146 30.6680 -40.2240 81.7290 Cl 0 0 0 0 0 0 0 0 0 0 0 0
147 32.9360 -39.3050 82.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
148 34.2650 -38.9350 82.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
149 35.0080 -39.0260 81.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
150 34.4040 -39.4890 80.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
151 35.3840 -39.5920 79.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0
152 32.4090 -41.8600 79.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
153 31.4350 -42.1470 79.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
154 32.8620 -42.2320 79.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
155 33.1220 -42.4020 77.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
156 34.9230 -44.0530 77.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
157 34.5330 -42.8500 78.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
158 34.6810 -43.1590 79.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
159 33.8080 -43.1800 80.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
160 1 2 1 0 0 0 0
161 2 8 2 0 0 0 0
162 2 3 1 0 0 0 0
163 3 4 1 0 0 0 0
164 3 5 2 0 0 0 0
165 6 5 1 0 0 0 0
166 7 6 2 0 0 0 0
167 8 7 1 0 0 0 0
168 9 8 1 0 0 0 0
169 10 1 1 0 0 0 0
170 10 12 1 0 0 0 0
171 11 10 1 0 0 0 0
172 13 15 1 0 0 0 0
173 13 10 1 0 0 0 0
174 15 14 1 6 0 0 0
175 15 16 1 0 0 0 0
176 16 17 1 0 0 0 0
177 M END
178 > <MODEL>
179 3
180
181 > <REMARK>
182 VINA RESULT: -4.4 3.645 6.846
183 Name =
184 6 active torsions:
185 status: ('A' for Active; 'I' for Inactive)
186 1 A between atoms: C_1 and C_3
187 2 A between atoms: C_3 and C_4
188 3 A between atoms: C_3 and O_12
189 4 A between atoms: C_4 and N_11
190 5 A between atoms: C_5 and C_6
191 6 A between atoms: C_5 and N_11
192 x y z vdW Elec q Type
193 _______ _______ _______ _____ _____ ______ ____
194
195 > <TORSDO>
196 F 5
197
198 > <SCORE>
199 -4.4
200
201 > <RMSD_LB>
202 3.645
203
204 > <RMSD_UB>
205 6.846
206
207 $$$$
208 =
209 OpenBabel09021916103D
210
211 17 17 0 0 1 0 0 0 0 0999 V2000
212 35.7070 -44.9700 76.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
213 34.2960 -44.4670 75.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
214 33.7350 -43.6240 76.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
215 34.6950 -43.1410 78.3280 Cl 0 0 0 0 0 0 0 0 0 0 0 0
216 32.4330 -43.1520 76.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
217 31.6620 -43.5320 75.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
218 32.1760 -44.3650 74.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
219 33.4810 -44.8280 74.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
220 34.0920 -45.8770 73.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0
221 36.7160 -44.0090 75.6040 N 0 0 0 0 0 0 0 0 0 0 0 0
222 36.6070 -43.1500 76.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
223 36.5360 -43.8900 74.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
224 38.1410 -44.4280 75.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
225 38.0130 -44.3040 73.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
226 38.7750 -44.8630 74.4670 C 0 0 2 0 0 0 0 0 0 0 0 0
227 38.8440 -46.2800 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
228 38.7630 -46.5450 73.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
229 2 1 1 0 0 0 0
230 2 3 2 0 0 0 0
231 3 4 1 0 0 0 0
232 5 3 1 0 0 0 0
233 6 5 2 0 0 0 0
234 7 8 2 0 0 0 0
235 7 6 1 0 0 0 0
236 8 2 1 0 0 0 0
237 9 8 1 0 0 0 0
238 10 13 1 0 0 0 0
239 10 11 1 0 0 0 0
240 10 1 1 0 0 0 0
241 12 10 1 0 0 0 0
242 15 14 1 6 0 0 0
243 15 13 1 0 0 0 0
244 16 15 1 0 0 0 0
245 17 16 1 0 0 0 0
246 M END
247 > <MODEL>
248 4
249
250 > <REMARK>
251 VINA RESULT: -4.4 3.506 4.651
252 Name =
253 6 active torsions:
254 status: ('A' for Active; 'I' for Inactive)
255 1 A between atoms: C_1 and C_3
256 2 A between atoms: C_3 and C_4
257 3 A between atoms: C_3 and O_12
258 4 A between atoms: C_4 and N_11
259 5 A between atoms: C_5 and C_6
260 6 A between atoms: C_5 and N_11
261 x y z vdW Elec q Type
262 _______ _______ _______ _____ _____ ______ ____
263
264 > <TORSDO>
265 F 5
266
267 > <SCORE>
268 -4.4
269
270 > <RMSD_LB>
271 3.506
272
273 > <RMSD_UB>
274 4.651
275
276 $$$$
277 =
278 OpenBabel09021916103D
279
280 17 17 0 0 1 0 0 0 0 0999 V2000
281 35.7040 -44.9490 76.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
282 34.2860 -44.4540 76.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
283 33.4820 -44.8210 74.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
284 34.1350 -45.8800 73.7170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
285 32.1750 -44.3720 74.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
286 31.6510 -43.5300 75.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
287 32.4110 -43.1410 76.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
288 33.7170 -43.5990 76.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
289 34.6400 -43.0840 78.3510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
290 36.6890 -43.9940 75.5350 N 0 0 0 0 0 0 0 0 0 0 0 0
291 36.5620 -43.1120 76.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
292 36.5050 -43.9290 74.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
293 38.1240 -44.3710 75.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
294 38.0270 -44.2860 73.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
295 38.7740 -44.8260 74.4290 C 0 0 2 0 0 0 0 0 0 0 0 0
296 38.8450 -46.2440 74.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
297 39.5920 -46.5590 74.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
298 2 1 1 0 0 0 0
299 2 8 2 0 0 0 0
300 3 2 1 0 0 0 0
301 4 3 1 0 0 0 0
302 5 3 2 0 0 0 0
303 5 6 1 0 0 0 0
304 6 7 2 0 0 0 0
305 7 8 1 0 0 0 0
306 8 9 1 0 0 0 0
307 10 13 1 0 0 0 0
308 10 11 1 0 0 0 0
309 10 1 1 0 0 0 0
310 12 10 1 0 0 0 0
311 15 14 1 6 0 0 0
312 15 13 1 0 0 0 0
313 16 15 1 0 0 0 0
314 16 17 1 0 0 0 0
315 M END
316 > <MODEL>
317 5
318
319 > <REMARK>
320 VINA RESULT: -4.4 3.508 4.663
321 Name =
322 6 active torsions:
323 status: ('A' for Active; 'I' for Inactive)
324 1 A between atoms: C_1 and C_3
325 2 A between atoms: C_3 and C_4
326 3 A between atoms: C_3 and O_12
327 4 A between atoms: C_4 and N_11
328 5 A between atoms: C_5 and C_6
329 6 A between atoms: C_5 and N_11
330 x y z vdW Elec q Type
331 _______ _______ _______ _____ _____ ______ ____
332
333 > <TORSDO>
334 F 5
335
336 > <SCORE>
337 -4.4
338
339 > <RMSD_LB>
340 3.508
341
342 > <RMSD_UB>
343 4.663
344
345 $$$$
346 =
347 OpenBabel09021916103D
348
349 17 17 0 0 1 0 0 0 0 0999 V2000
350 32.4750 -40.3340 79.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
351 33.0920 -39.8320 80.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
352 34.4410 -39.4960 80.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
353 35.4170 -39.6490 79.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
354 35.0420 -39.0420 81.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
355 34.2830 -38.9230 82.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
356 32.9430 -39.2450 82.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
357 32.3610 -39.6990 81.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
358 30.6620 -40.0910 81.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0
359 32.4180 -41.8260 79.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
360 31.4280 -42.0710 79.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
361 32.9120 -42.1940 79.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
362 33.0220 -42.4330 77.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
363 34.7160 -44.1620 77.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
364 34.4290 -42.9390 78.1290 C 0 0 2 0 0 0 0 0 0 0 0 0
365 34.6480 -43.2460 79.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
366 34.2080 -42.5830 80.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
367 1 2 1 0 0 0 0
368 2 3 2 0 0 0 0
369 2 8 1 0 0 0 0
370 3 5 1 0 0 0 0
371 4 3 1 0 0 0 0
372 5 6 2 0 0 0 0
373 7 6 1 0 0 0 0
374 8 9 1 0 0 0 0
375 8 7 2 0 0 0 0
376 10 1 1 0 0 0 0
377 10 12 1 0 0 0 0
378 11 10 1 0 0 0 0
379 13 15 1 0 0 0 0
380 13 10 1 0 0 0 0
381 15 14 1 6 0 0 0
382 15 16 1 0 0 0 0
383 16 17 1 0 0 0 0
384 M END
385 > <MODEL>
386 6
387
388 > <REMARK>
389 VINA RESULT: -4.3 3.635 7.246
390 Name =
391 6 active torsions:
392 status: ('A' for Active; 'I' for Inactive)
393 1 A between atoms: C_1 and C_3
394 2 A between atoms: C_3 and C_4
395 3 A between atoms: C_3 and O_12
396 4 A between atoms: C_4 and N_11
397 5 A between atoms: C_5 and C_6
398 6 A between atoms: C_5 and N_11
399 x y z vdW Elec q Type
400 _______ _______ _______ _____ _____ ______ ____
401
402 > <TORSDO>
403 F 5
404
405 > <SCORE>
406 -4.3
407
408 > <RMSD_LB>
409 3.635
410
411 > <RMSD_UB>
412 7.246
413
414 $$$$
415 =
416 OpenBabel09021916103D
417
418 17 17 0 0 1 0 0 0 0 0999 V2000
419 32.2710 -45.0390 75.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
420 31.6250 -44.7830 74.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
421 30.6180 -43.8300 74.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
422 30.1180 -42.9200 75.9320 Cl 0 0 0 0 0 0 0 0 0 0 0 0
423 29.9940 -43.5790 73.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
424 30.3760 -44.2970 72.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
425 31.3680 -45.2500 72.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
426 31.9790 -45.4870 73.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
427 33.2320 -46.6990 73.5740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
428 33.3770 -44.0770 76.2920 N 0 0 0 0 0 0 0 0 0 0 0 0
429 33.1580 -43.6600 77.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
430 33.4170 -43.4000 75.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
431 34.7310 -44.6940 76.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
432 36.5120 -45.7370 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
433 35.5650 -44.5610 75.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
434 36.3030 -43.3450 75.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
435 35.6910 -42.5950 75.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
436 1 10 1 0 0 0 0
437 2 1 1 0 0 0 0
438 3 2 1 0 0 0 0
439 3 4 1 0 0 0 0
440 5 3 2 0 0 0 0
441 6 7 2 0 0 0 0
442 6 5 1 0 0 0 0
443 7 8 1 0 0 0 0
444 8 9 1 0 0 0 0
445 8 2 2 0 0 0 0
446 10 13 1 0 0 0 0
447 10 11 1 0 0 0 0
448 12 10 1 0 0 0 0
449 15 14 1 1 0 0 0
450 15 13 1 0 0 0 0
451 16 15 1 0 0 0 0
452 16 17 1 0 0 0 0
453 M END
454 > <MODEL>
455 7
456
457 > <REMARK>
458 VINA RESULT: -4.1 3.016 3.870
459 Name =
460 6 active torsions:
461 status: ('A' for Active; 'I' for Inactive)
462 1 A between atoms: C_1 and C_3
463 2 A between atoms: C_3 and C_4
464 3 A between atoms: C_3 and O_12
465 4 A between atoms: C_4 and N_11
466 5 A between atoms: C_5 and C_6
467 6 A between atoms: C_5 and N_11
468 x y z vdW Elec q Type
469 _______ _______ _______ _____ _____ ______ ____
470
471 > <TORSDO>
472 F 5
473
474 > <SCORE>
475 -4.1
476
477 > <RMSD_LB>
478 3.016
479
480 > <RMSD_UB>
481 3.870
482
483 $$$$
484 =
485 OpenBabel09021916103D
486
487 17 17 0 0 1 0 0 0 0 0999 V2000
488 31.1020 -44.8450 72.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
489 31.1600 -44.7560 73.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
490 30.2830 -43.9310 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
491 29.0980 -43.0050 73.4920 Cl 0 0 0 0 0 0 0 0 0 0 0 0
492 30.3190 -43.8170 75.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
493 31.2550 -44.5380 76.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
494 32.1430 -45.3670 75.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
495 32.0920 -45.4660 74.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
496 33.2320 -46.5300 73.6540 Cl 0 0 0 0 0 0 0 0 0 0 0 0
497 30.1420 -45.8880 71.7040 N 0 0 0 0 0 0 0 0 0 0 0 0
498 29.2370 -45.6460 72.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
499 30.4900 -46.7980 72.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
500 29.9400 -45.9370 70.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
501 27.6540 -44.9350 70.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
502 28.4930 -46.1700 69.8420 C 0 0 2 0 0 0 0 0 0 0 0 0
503 27.9460 -47.2850 70.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
504 28.6250 -47.9690 70.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
505 1 2 1 0 0 0 0
506 2 3 2 0 0 0 0
507 2 8 1 0 0 0 0
508 3 5 1 0 0 0 0
509 4 3 1 0 0 0 0
510 5 6 2 0 0 0 0
511 7 6 1 0 0 0 0
512 8 7 2 0 0 0 0
513 9 8 1 0 0 0 0
514 10 12 1 0 0 0 0
515 10 11 1 0 0 0 0
516 10 1 1 0 0 0 0
517 13 10 1 0 0 0 0
518 15 14 1 1 0 0 0
519 15 13 1 0 0 0 0
520 15 16 1 0 0 0 0
521 16 17 1 0 0 0 0
522 M END
523 > <MODEL>
524 8
525
526 > <REMARK>
527 VINA RESULT: -4.0 5.260 7.358
528 Name =
529 6 active torsions:
530 status: ('A' for Active; 'I' for Inactive)
531 1 A between atoms: C_1 and C_3
532 2 A between atoms: C_3 and C_4
533 3 A between atoms: C_3 and O_12
534 4 A between atoms: C_4 and N_11
535 5 A between atoms: C_5 and C_6
536 6 A between atoms: C_5 and N_11
537 x y z vdW Elec q Type
538 _______ _______ _______ _____ _____ ______ ____
539
540 > <TORSDO>
541 F 5
542
543 > <SCORE>
544 -4.0
545
546 > <RMSD_LB>
547 5.260
548
549 > <RMSD_UB>
550 7.358
551
552 $$$$
553 =
554 OpenBabel09021916103D
555
556 17 17 0 0 1 0 0 0 0 0999 V2000
557 34.5130 -42.2860 79.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
558 33.8220 -40.9820 79.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
559 34.5300 -39.9010 80.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
560 36.2420 -40.0700 80.3530 Cl 0 0 0 0 0 0 0 0 0 0 0 0
561 33.9200 -38.6890 80.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
562 32.5660 -38.5460 80.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
563 31.8260 -39.5890 79.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
564 32.4550 -40.7940 79.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
565 31.4800 -42.0860 78.6800 Cl 0 0 0 0 0 0 0 0 0 0 0 0
566 34.7760 -42.4750 77.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
567 35.0570 -41.5630 77.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
568 33.9240 -42.8340 77.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
569 35.8910 -43.4140 77.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
570 36.4060 -45.3030 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
571 35.8430 -43.8980 76.0240 C 0 0 2 0 0 0 0 0 0 0 0 0
572 36.5490 -43.0220 75.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
573 35.9180 -42.5470 74.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
574 1 2 1 0 0 0 0
575 2 3 1 0 0 0 0
576 3 4 1 0 0 0 0
577 3 5 2 0 0 0 0
578 6 5 1 0 0 0 0
579 7 6 2 0 0 0 0
580 8 2 2 0 0 0 0
581 8 7 1 0 0 0 0
582 9 8 1 0 0 0 0
583 10 1 1 0 0 0 0
584 11 10 1 0 0 0 0
585 12 10 1 0 0 0 0
586 13 10 1 0 0 0 0
587 15 14 1 1 0 0 0
588 15 13 1 0 0 0 0
589 16 15 1 0 0 0 0
590 17 16 1 0 0 0 0
591 M END
592 > <MODEL>
593 9
594
595 > <REMARK>
596 VINA RESULT: -3.9 3.392 6.457
597 Name =
598 6 active torsions:
599 status: ('A' for Active; 'I' for Inactive)
600 1 A between atoms: C_1 and C_3
601 2 A between atoms: C_3 and C_4
602 3 A between atoms: C_3 and O_12
603 4 A between atoms: C_4 and N_11
604 5 A between atoms: C_5 and C_6
605 6 A between atoms: C_5 and N_11
606 x y z vdW Elec q Type
607 _______ _______ _______ _____ _____ ______ ____
608
609 > <TORSDO>
610 F 5
611
612 > <SCORE>
613 -3.9
614
615 > <RMSD_LB>
616 3.392
617
618 > <RMSD_UB>
619 6.457
620
621 $$$$