Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand_params.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 90ea16534012
comparison
equal deleted inserted replaced
6:0ae768a0e5c0 7:7b2f205b3f68
1 =
2 OpenBabel09251908563D
3
4 18 19 0 0 1 0 0 0 0 0999 V2000
5 34.9280 -44.6820 75.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
6 33.7190 -44.2180 75.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
7 32.5470 -44.4040 75.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
8 32.5480 -45.0510 73.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
9 33.7800 -45.5040 73.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
10 34.9620 -45.3300 74.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
11 31.2900 -45.2520 73.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
12 30.1270 -44.5310 73.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
13 28.9630 -44.7240 72.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
14 28.9360 -45.6290 71.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
15 30.0760 -46.3550 71.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
16 31.2400 -46.1640 72.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
17 36.0850 -44.4870 76.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
18 38.4290 -44.6740 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
19 37.2990 -44.2490 75.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
20 37.3310 -42.7720 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
21 37.7150 -42.4760 73.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
22 36.9860 -41.9560 75.8910 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 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 $$$$
72 =
73 OpenBabel09251908563D
74
75 18 19 0 0 1 0 0 0 0 0999 V2000
76 31.9300 -45.2520 74.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
77 32.3420 -44.4800 75.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
78 33.6900 -44.4000 75.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
79 34.6560 -45.0850 74.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
80 34.2090 -45.8540 73.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
81 32.8670 -45.9430 73.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
82 36.1070 -45.0040 75.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
83 36.9740 -46.0760 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
84 38.3250 -45.9860 75.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
85 38.8420 -44.8280 75.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
86 38.0010 -43.7540 75.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
87 36.6500 -43.8410 75.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
88 30.5870 -45.3240 73.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
89 29.0480 -43.9840 72.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
90 30.1640 -45.0070 72.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
91 29.7340 -46.3080 71.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
92 28.6180 -46.7750 72.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
93 30.5400 -46.8260 70.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
94 1 2 2 0 0 0 0
95 2 3 1 0 0 0 0
96 4 7 1 0 0 0 0
97 4 3 2 0 0 0 0
98 5 4 1 0 0 0 0
99 6 5 2 0 0 0 0
100 6 1 1 0 0 0 0
101 7 12 1 0 0 0 0
102 8 7 2 0 0 0 0
103 8 9 1 0 0 0 0
104 9 10 2 0 0 0 0
105 10 11 1 0 0 0 0
106 12 11 2 0 0 0 0
107 13 1 1 0 0 0 0
108 15 14 1 1 0 0 0
109 15 13 1 0 0 0 0
110 16 17 1 0 0 0 0
111 16 15 1 0 0 0 0
112 18 16 2 0 0 0 0
113 M END
114 > <MODEL>
115 2
116
117 > <REMARK>
118 VINA RESULT: -5.8 3.273 7.169
119 Name =
120 5 active torsions:
121 status: ('A' for Active; 'I' for Inactive)
122 1 A between atoms: C_1 and C_8
123 2 A between atoms: C_2 and C_13
124 3 A between atoms: C_8 and C_9
125 4 A between atoms: C_8 and O_18
126 5 A between atoms: C_10 and O_18
127 x y z vdW Elec q Type
128 _______ _______ _______ _____ _____ ______ ____
129
130 > <TORSDO>
131 F 4
132
133 > <SCORE>
134 -5.8
135
136 > <RMSD_LB>
137 3.273
138
139 > <RMSD_UB>
140 7.169
141
142 $$$$
143 =
144 OpenBabel09251908563D
145
146 18 19 0 0 1 0 0 0 0 0999 V2000
147 34.0020 -41.9370 79.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
148 35.0170 -42.8150 78.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
149 34.8240 -43.6790 77.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
150 33.6200 -43.6940 76.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
151 32.6170 -42.7990 77.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
152 32.7940 -41.9260 78.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
153 33.4050 -44.6220 75.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
154 32.1490 -45.1780 75.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
155 31.9610 -46.0370 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
156 33.0130 -46.3520 73.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
157 34.2660 -45.8130 73.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
158 34.4570 -44.9540 74.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
159 34.2070 -41.0870 80.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
160 36.0800 -39.6510 80.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
161 34.6000 -39.7440 79.8160 C 0 0 2 0 0 0 0 0 0 0 0 0
162 33.7150 -38.8300 80.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
163 34.0490 -38.6300 81.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
164 32.7030 -38.3580 80.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
165 1 13 1 0 0 0 0
166 2 1 1 0 0 0 0
167 3 2 2 0 0 0 0
168 4 5 2 0 0 0 0
169 4 3 1 0 0 0 0
170 5 6 1 0 0 0 0
171 6 1 2 0 0 0 0
172 7 4 1 0 0 0 0
173 8 7 1 0 0 0 0
174 9 8 2 0 0 0 0
175 10 11 2 0 0 0 0
176 10 9 1 0 0 0 0
177 11 12 1 0 0 0 0
178 12 7 2 0 0 0 0
179 15 13 1 0 0 0 0
180 15 14 1 1 0 0 0
181 15 16 1 0 0 0 0
182 16 17 1 0 0 0 0
183 18 16 2 0 0 0 0
184 M END
185 > <MODEL>
186 3
187
188 > <REMARK>
189 VINA RESULT: -5.7 4.148 5.451
190 Name =
191 5 active torsions:
192 status: ('A' for Active; 'I' for Inactive)
193 1 A between atoms: C_1 and C_8
194 2 A between atoms: C_2 and C_13
195 3 A between atoms: C_8 and C_9
196 4 A between atoms: C_8 and O_18
197 5 A between atoms: C_10 and O_18
198 x y z vdW Elec q Type
199 _______ _______ _______ _____ _____ ______ ____
200
201 > <TORSDO>
202 F 4
203
204 > <SCORE>
205 -5.7
206
207 > <RMSD_LB>
208 4.148
209
210 > <RMSD_UB>
211 5.451
212
213 $$$$
214 =
215 OpenBabel09251908563D
216
217 18 19 0 0 1 0 0 0 0 0999 V2000
218 35.2200 -45.3400 74.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
219 34.9150 -44.7110 75.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
220 33.6060 -44.3450 76.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
221 32.5730 -44.5930 75.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
222 32.9120 -45.2260 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
223 34.2150 -45.6020 73.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
224 31.1630 -44.2010 75.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
225 30.2890 -43.8100 74.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
226 28.9760 -43.4520 74.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
227 28.5050 -43.4850 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
228 29.3540 -43.8680 77.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
229 30.6670 -44.2260 76.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
230 36.5250 -45.6950 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
231 37.5860 -44.0250 73.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
232 37.5350 -44.6950 74.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
233 38.8370 -45.3820 74.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
234 39.0110 -46.5580 74.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
235 39.6330 -44.7200 75.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
236 1 2 2 0 0 0 0
237 2 3 1 0 0 0 0
238 4 7 1 0 0 0 0
239 4 3 2 0 0 0 0
240 5 4 1 0 0 0 0
241 6 5 2 0 0 0 0
242 6 1 1 0 0 0 0
243 7 12 2 0 0 0 0
244 8 9 2 0 0 0 0
245 8 7 1 0 0 0 0
246 9 10 1 0 0 0 0
247 10 11 2 0 0 0 0
248 12 11 1 0 0 0 0
249 13 15 1 0 0 0 0
250 13 1 1 0 0 0 0
251 15 14 1 6 0 0 0
252 15 16 1 0 0 0 0
253 16 18 1 0 0 0 0
254 17 16 2 0 0 0 0
255 M END
256 > <MODEL>
257 4
258
259 > <REMARK>
260 VINA RESULT: -5.6 2.189 3.077
261 Name =
262 5 active torsions:
263 status: ('A' for Active; 'I' for Inactive)
264 1 A between atoms: C_1 and C_8
265 2 A between atoms: C_2 and C_13
266 3 A between atoms: C_8 and C_9
267 4 A between atoms: C_8 and O_18
268 5 A between atoms: C_10 and O_18
269 x y z vdW Elec q Type
270 _______ _______ _______ _____ _____ ______ ____
271
272 > <TORSDO>
273 F 4
274
275 > <SCORE>
276 -5.6
277
278 > <RMSD_LB>
279 2.189
280
281 > <RMSD_UB>
282 3.077
283
284 $$$$
285 =
286 OpenBabel09251908563D
287
288 18 19 0 0 1 0 0 0 0 0999 V2000
289 35.6950 -45.0300 75.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
290 34.9170 -44.4730 76.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
291 33.5710 -44.2220 76.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
292 32.9690 -44.5150 75.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
293 33.7790 -45.0740 74.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
294 35.1260 -45.3340 74.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
295 31.5230 -44.2470 74.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
296 30.6630 -43.8650 75.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
297 29.3180 -43.6120 75.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
298 28.8050 -43.7240 74.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
299 29.6380 -44.1000 73.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
300 30.9830 -44.3550 73.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
301 37.0310 -45.2710 75.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
302 38.5880 -46.4080 74.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
303 37.9610 -45.0570 74.7890 C 0 0 2 0 0 0 0 0 0 0 0 0
304 38.9600 -44.0030 75.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
305 38.6440 -42.8050 75.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
306 40.0360 -44.4170 75.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
307 1 13 1 0 0 0 0
308 1 2 2 0 0 0 0
309 3 2 1 0 0 0 0
310 4 3 2 0 0 0 0
311 5 6 2 0 0 0 0
312 5 4 1 0 0 0 0
313 6 1 1 0 0 0 0
314 7 4 1 0 0 0 0
315 7 8 2 0 0 0 0
316 9 8 1 0 0 0 0
317 10 9 2 0 0 0 0
318 11 12 2 0 0 0 0
319 11 10 1 0 0 0 0
320 12 7 1 0 0 0 0
321 15 14 1 1 0 0 0
322 15 16 1 0 0 0 0
323 15 13 1 0 0 0 0
324 16 18 1 0 0 0 0
325 17 16 2 0 0 0 0
326 M END
327 > <MODEL>
328 5
329
330 > <REMARK>
331 VINA RESULT: -5.6 1.615 2.210
332 Name =
333 5 active torsions:
334 status: ('A' for Active; 'I' for Inactive)
335 1 A between atoms: C_1 and C_8
336 2 A between atoms: C_2 and C_13
337 3 A between atoms: C_8 and C_9
338 4 A between atoms: C_8 and O_18
339 5 A between atoms: C_10 and O_18
340 x y z vdW Elec q Type
341 _______ _______ _______ _____ _____ ______ ____
342
343 > <TORSDO>
344 F 4
345
346 > <SCORE>
347 -5.6
348
349 > <RMSD_LB>
350 1.615
351
352 > <RMSD_UB>
353 2.210
354
355 $$$$
356 =
357 OpenBabel09251908563D
358
359 18 19 0 0 1 0 0 0 0 0999 V2000
360 35.8490 -42.1210 77.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
361 36.0250 -40.7420 77.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
362 35.4560 -40.0580 78.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
363 34.7000 -40.7240 79.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
364 34.5400 -42.1100 79.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
365 35.1040 -42.8110 78.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
366 34.0830 -39.9930 80.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
367 34.8640 -39.2970 81.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
368 34.2770 -38.6150 82.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
369 32.9040 -38.6050 82.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
370 32.1110 -39.2890 81.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
371 32.6960 -39.9710 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
372 36.4180 -42.7860 76.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
373 38.0360 -44.5060 76.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
374 36.5460 -44.2020 76.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
375 35.7700 -44.7930 75.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
376 36.2750 -45.7620 74.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
377 34.6870 -44.2500 74.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
378 1 2 2 0 0 0 0
379 1 6 1 0 0 0 0
380 2 3 1 0 0 0 0
381 3 4 2 0 0 0 0
382 4 7 1 0 0 0 0
383 5 4 1 0 0 0 0
384 6 5 2 0 0 0 0
385 7 12 2 0 0 0 0
386 7 8 1 0 0 0 0
387 8 9 2 0 0 0 0
388 9 10 1 0 0 0 0
389 11 10 2 0 0 0 0
390 12 11 1 0 0 0 0
391 13 15 1 0 0 0 0
392 13 1 1 0 0 0 0
393 15 14 1 6 0 0 0
394 16 15 1 0 0 0 0
395 17 16 2 0 0 0 0
396 18 16 1 0 0 0 0
397 M END
398 > <MODEL>
399 6
400
401 > <REMARK>
402 VINA RESULT: -5.2 5.053 7.668
403 Name =
404 5 active torsions:
405 status: ('A' for Active; 'I' for Inactive)
406 1 A between atoms: C_1 and C_8
407 2 A between atoms: C_2 and C_13
408 3 A between atoms: C_8 and C_9
409 4 A between atoms: C_8 and O_18
410 5 A between atoms: C_10 and O_18
411 x y z vdW Elec q Type
412 _______ _______ _______ _____ _____ ______ ____
413
414 > <TORSDO>
415 F 4
416
417 > <SCORE>
418 -5.2
419
420 > <RMSD_LB>
421 5.053
422
423 > <RMSD_UB>
424 7.668
425
426 $$$$
427 =
428 OpenBabel09251908563D
429
430 18 19 0 0 1 0 0 0 0 0999 V2000
431 31.1580 -44.4230 73.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
432 31.3580 -44.1070 74.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
433 32.6040 -44.3040 75.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
434 33.6760 -44.8190 74.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
435 33.4420 -45.1290 72.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
436 32.2040 -44.9360 72.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
437 35.0180 -45.0350 74.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
438 35.8310 -46.1100 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
439 37.0820 -46.2960 75.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
440 37.5520 -45.4140 76.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
441 36.7640 -44.3430 76.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
442 35.5130 -44.1540 75.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
443 29.9140 -44.2250 72.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
444 28.8130 -46.1110 71.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
445 28.8790 -45.1590 72.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
446 27.5940 -44.3680 73.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
447 27.0710 -44.4300 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
448 27.1450 -43.7250 72.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
449 1 2 2 0 0 0 0
450 2 3 1 0 0 0 0
451 4 7 1 0 0 0 0
452 4 3 2 0 0 0 0
453 5 4 1 0 0 0 0
454 6 5 2 0 0 0 0
455 6 1 1 0 0 0 0
456 7 12 1 0 0 0 0
457 8 7 2 0 0 0 0
458 8 9 1 0 0 0 0
459 9 10 2 0 0 0 0
460 10 11 1 0 0 0 0
461 12 11 2 0 0 0 0
462 13 15 1 0 0 0 0
463 13 1 1 0 0 0 0
464 15 14 1 6 0 0 0
465 15 16 1 0 0 0 0
466 16 17 1 0 0 0 0
467 18 16 2 0 0 0 0
468 M END
469 > <MODEL>
470 7
471
472 > <REMARK>
473 VINA RESULT: -5.0 3.732 7.265
474 Name =
475 5 active torsions:
476 status: ('A' for Active; 'I' for Inactive)
477 1 A between atoms: C_1 and C_8
478 2 A between atoms: C_2 and C_13
479 3 A between atoms: C_8 and C_9
480 4 A between atoms: C_8 and O_18
481 5 A between atoms: C_10 and O_18
482 x y z vdW Elec q Type
483 _______ _______ _______ _____ _____ ______ ____
484
485 > <TORSDO>
486 F 4
487
488 > <SCORE>
489 -5.0
490
491 > <RMSD_LB>
492 3.732
493
494 > <RMSD_UB>
495 7.265
496
497 $$$$
498 =
499 OpenBabel09251908563D
500
501 18 19 0 0 1 0 0 0 0 0999 V2000
502 36.3160 -43.5770 76.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
503 36.7660 -42.2630 76.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
504 36.2580 -41.4430 77.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
505 35.2930 -41.9070 78.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
506 34.8590 -43.2340 77.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
507 35.3580 -44.0680 76.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
508 34.7410 -41.0300 79.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
509 33.3750 -41.0130 79.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
510 32.8740 -40.1950 80.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
511 33.7220 -39.3880 81.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
512 35.0790 -39.3890 80.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
513 35.5820 -40.2040 79.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
514 36.8280 -44.3780 75.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
515 37.8510 -44.0720 72.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
516 38.0660 -44.0170 74.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
517 39.1280 -44.9860 74.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
518 39.0420 -46.1790 74.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
519 40.0040 -44.5190 75.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
520 1 2 2 0 0 0 0
521 1 6 1 0 0 0 0
522 2 3 1 0 0 0 0
523 3 4 2 0 0 0 0
524 4 7 1 0 0 0 0
525 5 4 1 0 0 0 0
526 6 5 2 0 0 0 0
527 7 8 2 0 0 0 0
528 7 12 1 0 0 0 0
529 8 9 1 0 0 0 0
530 9 10 2 0 0 0 0
531 11 10 1 0 0 0 0
532 12 11 2 0 0 0 0
533 13 1 1 0 0 0 0
534 15 14 1 6 0 0 0
535 15 16 1 0 0 0 0
536 15 13 1 0 0 0 0
537 16 18 1 0 0 0 0
538 17 16 2 0 0 0 0
539 M END
540 > <MODEL>
541 8
542
543 > <REMARK>
544 VINA RESULT: -5.0 4.650 6.732
545 Name =
546 5 active torsions:
547 status: ('A' for Active; 'I' for Inactive)
548 1 A between atoms: C_1 and C_8
549 2 A between atoms: C_2 and C_13
550 3 A between atoms: C_8 and C_9
551 4 A between atoms: C_8 and O_18
552 5 A between atoms: C_10 and O_18
553 x y z vdW Elec q Type
554 _______ _______ _______ _____ _____ ______ ____
555
556 > <TORSDO>
557 F 4
558
559 > <SCORE>
560 -5.0
561
562 > <RMSD_LB>
563 4.650
564
565 > <RMSD_UB>
566 6.732
567
568 $$$$
569 =
570 OpenBabel09251908563D
571
572 18 19 0 0 1 0 0 0 0 0999 V2000
573 34.6100 -44.4120 75.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
574 33.7490 -43.8540 76.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
575 32.3970 -43.7370 76.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
576 31.8700 -44.1680 75.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
577 32.7610 -44.7240 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
578 34.1160 -44.8510 74.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
579 30.4160 -44.0440 74.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
580 29.9370 -44.1560 73.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
581 28.5790 -44.0440 73.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
582 27.6730 -43.8270 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
583 28.1250 -43.7120 75.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
584 29.4820 -43.8230 75.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
585 35.9510 -44.5190 76.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
586 37.8190 -45.6060 75.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
587 36.8960 -44.4020 75.0310 C 0 0 2 0 0 0 0 0 0 0 0 0
588 37.6070 -43.0610 75.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
589 36.9690 -42.1260 75.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
590 38.7780 -42.9890 74.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
591 1 13 1 0 0 0 0
592 1 2 2 0 0 0 0
593 3 2 1 0 0 0 0
594 4 3 2 0 0 0 0
595 5 6 2 0 0 0 0
596 5 4 1 0 0 0 0
597 6 1 1 0 0 0 0
598 7 4 1 0 0 0 0
599 7 12 2 0 0 0 0
600 8 7 1 0 0 0 0
601 9 8 2 0 0 0 0
602 9 10 1 0 0 0 0
603 10 11 2 0 0 0 0
604 11 12 1 0 0 0 0
605 15 14 1 1 0 0 0
606 15 16 1 0 0 0 0
607 15 13 1 0 0 0 0
608 16 17 1 0 0 0 0
609 18 16 2 0 0 0 0
610 M END
611 > <MODEL>
612 9
613
614 > <REMARK>
615 VINA RESULT: -4.9 1.456 2.281
616 Name =
617 5 active torsions:
618 status: ('A' for Active; 'I' for Inactive)
619 1 A between atoms: C_1 and C_8
620 2 A between atoms: C_2 and C_13
621 3 A between atoms: C_8 and C_9
622 4 A between atoms: C_8 and O_18
623 5 A between atoms: C_10 and O_18
624 x y z vdW Elec q Type
625 _______ _______ _______ _____ _____ ______ ____
626
627 > <TORSDO>
628 F 4
629
630 > <SCORE>
631 -4.9
632
633 > <RMSD_LB>
634 1.456
635
636 > <RMSD_UB>
637 2.281
638
639 $$$$