Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand_docked_opt.sdf @ 9:90ea16534012 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
author bgruening
date Tue, 21 Dec 2021 14:18:33 +0000
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comparison
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8:7a871df65202 9:90ea16534012
1 =
2 OpenBabel11082111333D
3
4 18 19 0 0 1 0 0 0 0 0999 V2000
5 29.7070 -45.4080 71.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
6 30.7920 -46.2730 71.7870 C 0 0 0 0 0 3 0 0 0 0 0 0
7 31.8970 -46.1200 72.6100 C 0 0 0 0 0 3 0 0 0 0 0 0
8 31.9510 -45.1050 73.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
9 30.8450 -44.2500 73.6770 C 0 0 0 0 0 3 0 0 0 0 0 0
10 29.7300 -44.3900 72.8650 C 0 0 0 0 0 3 0 0 0 0 0 0
11 33.1380 -44.9330 74.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
12 33.0100 -44.4490 75.7680 C 0 0 0 0 0 3 0 0 0 0 0 0
13 34.1240 -44.3000 76.5870 C 0 0 0 0 0 3 0 0 0 0 0 0
14 35.3810 -44.6360 76.1270 C 0 0 0 0 0 3 0 0 0 0 0 0
15 35.5320 -45.1170 74.8370 C 0 0 0 0 0 3 0 0 0 0 0 0
16 34.4210 -45.2670 74.0160 C 0 0 0 0 0 3 0 0 0 0 0 0
17 28.6170 -45.5710 71.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
18 28.3460 -44.6160 68.9450 C 0 0 0 0 0 1 0 0 0 0 0 0
19 28.8390 -45.8360 69.7070 C 0 0 2 0 0 3 0 0 0 0 0 0
20 28.0990 -47.1240 69.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
21 28.7480 -48.1880 69.3730 O 0 0 0 0 0 1 0 0 0 0 0 0
22 26.8920 -47.0200 69.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
23 1 6 1 0 0 0 0
24 2 1 2 0 0 0 0
25 2 3 1 0 0 0 0
26 3 4 2 0 0 0 0
27 4 5 1 0 0 0 0
28 4 7 1 0 0 0 0
29 6 5 2 0 0 0 0
30 7 8 1 0 0 0 0
31 8 9 2 0 0 0 0
32 10 9 1 0 0 0 0
33 11 10 2 0 0 0 0
34 12 7 2 0 0 0 0
35 12 11 1 0 0 0 0
36 13 1 1 0 0 0 0
37 15 14 1 6 0 0 0
38 15 13 1 0 0 0 0
39 16 17 1 0 0 0 0
40 16 15 1 0 0 0 0
41 18 16 2 0 0 0 0
42 M END
43 > <MODEL>
44 1
45
46 > <REMARK>
47 VINA RESULT: -5.172 0.000 0.000
48 INTER + INTRA: -7.229
49 INTER: -6.351
50 INTRA: -0.878
51 UNBOUND: -0.847
52 Name =
53 5 active torsions:
54 status: ('A' for Active; 'I' for Inactive)
55 1 A between atoms: C_1 and C_8
56 2 A between atoms: C_2 and C_13
57 3 A between atoms: C_8 and C_9
58 4 A between atoms: C_8 and O_18
59 5 A between atoms: C_10 and O_18
60 x y z vdW Elec q Type
61 _______ _______ _______ _____ _____ ______ ____
62
63 > <TORSDO>
64 F 4
65
66 > <SCORE>
67 -5.172
68
69 > <RMSD_LB>
70 0.000
71
72 > <RMSD_UB>
73 0.000
74
75 $$$$
76 =
77 OpenBabel11082111333D
78
79 18 19 0 0 1 0 0 0 0 0999 V2000
80 34.4560 -44.6880 75.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
81 34.5320 -45.2460 74.0160 C 0 0 0 0 0 3 0 0 0 0 0 0
82 33.3780 -45.4020 73.2620 C 0 0 0 0 0 3 0 0 0 0 0 0
83 32.1270 -45.0120 73.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
84 32.0840 -44.4560 75.0420 C 0 0 0 0 0 3 0 0 0 0 0 0
85 33.2260 -44.2890 75.8090 C 0 0 0 0 0 3 0 0 0 0 0 0
86 30.8820 -45.1790 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
87 29.7300 -44.4350 73.2230 C 0 0 0 0 0 3 0 0 0 0 0 0
88 28.5780 -44.5960 72.4600 C 0 0 0 0 0 3 0 0 0 0 0 0
89 28.5540 -45.4920 71.4100 C 0 0 0 0 0 3 0 0 0 0 0 0
90 29.6840 -46.2400 71.1230 C 0 0 0 0 0 3 0 0 0 0 0 0
91 30.8360 -46.0820 71.8830 C 0 0 0 0 0 3 0 0 0 0 0 0
92 35.6100 -44.5410 76.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
93 37.8880 -45.1540 75.9360 C 0 0 0 0 0 1 0 0 0 0 0 0
94 36.8230 -44.2400 75.3500 C 0 0 2 0 0 3 0 0 0 0 0 0
95 37.1060 -42.7530 75.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
96 36.3280 -42.1070 76.2770 O 0 0 0 0 0 1 0 0 0 0 0 0
97 38.0930 -42.2820 74.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
98 1 6 1 0 0 0 0
99 1 13 1 0 0 0 0
100 2 1 2 0 0 0 0
101 3 4 2 0 0 0 0
102 3 2 1 0 0 0 0
103 4 5 1 0 0 0 0
104 5 6 2 0 0 0 0
105 7 8 1 0 0 0 0
106 7 4 1 0 0 0 0
107 9 8 2 0 0 0 0
108 10 9 1 0 0 0 0
109 11 10 2 0 0 0 0
110 11 12 1 0 0 0 0
111 12 7 2 0 0 0 0
112 15 16 1 0 0 0 0
113 15 14 1 1 0 0 0
114 15 13 1 0 0 0 0
115 16 17 1 0 0 0 0
116 18 16 2 0 0 0 0
117 M END
118 > <MODEL>
119 2
120
121 > <REMARK>
122 VINA RESULT: -5.033 4.325 7.701
123 INTER + INTRA: -7.057
124 INTER: -6.187
125 INTRA: -0.870
126 UNBOUND: -0.847
127 Name =
128 5 active torsions:
129 status: ('A' for Active; 'I' for Inactive)
130 1 A between atoms: C_1 and C_8
131 2 A between atoms: C_2 and C_13
132 3 A between atoms: C_8 and C_9
133 4 A between atoms: C_8 and O_18
134 5 A between atoms: C_10 and O_18
135 x y z vdW Elec q Type
136 _______ _______ _______ _____ _____ ______ ____
137
138 > <TORSDO>
139 F 4
140
141 > <SCORE>
142 -5.033
143
144 > <RMSD_LB>
145 4.325
146
147 > <RMSD_UB>
148 7.701
149
150 $$$$
151 =
152 OpenBabel11082111333D
153
154 18 19 0 0 1 0 0 0 0 0999 V2000
155 34.4700 -44.7010 75.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
156 33.2470 -44.2850 75.7950 C 0 0 0 0 0 3 0 0 0 0 0 0
157 32.0890 -44.4400 75.0490 C 0 0 0 0 0 3 0 0 0 0 0 0
158 32.1170 -45.0060 73.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
159 33.3630 -45.4120 73.2670 C 0 0 0 0 0 3 0 0 0 0 0 0
160 34.5310 -45.2680 74.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
161 30.8750 -45.1730 72.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
162 30.7980 -46.1080 71.9210 C 0 0 0 0 0 3 0 0 0 0 0 0
163 29.6320 -46.2580 71.1790 C 0 0 0 0 0 3 0 0 0 0 0 0
164 28.5200 -45.4890 71.4600 C 0 0 0 0 0 3 0 0 0 0 0 0
165 28.5740 -44.5560 72.4830 C 0 0 0 0 0 3 0 0 0 0 0 0
166 29.7380 -44.4040 73.2260 C 0 0 0 0 0 3 0 0 0 0 0 0
167 35.6130 -44.5380 76.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
168 37.8900 -45.1570 75.9520 C 0 0 0 0 0 1 0 0 0 0 0 0
169 36.8340 -44.2400 75.3560 C 0 0 2 0 0 3 0 0 0 0 0 0
170 37.1190 -42.7540 75.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
171 36.3270 -42.1030 76.2650 O 0 0 0 0 0 1 0 0 0 0 0 0
172 38.1210 -42.2890 74.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
173 1 2 1 0 0 0 0
174 1 13 1 0 0 0 0
175 3 2 2 0 0 0 0
176 4 3 1 0 0 0 0
177 5 4 2 0 0 0 0
178 5 6 1 0 0 0 0
179 6 1 2 0 0 0 0
180 7 12 1 0 0 0 0
181 7 4 1 0 0 0 0
182 8 7 2 0 0 0 0
183 9 10 2 0 0 0 0
184 9 8 1 0 0 0 0
185 10 11 1 0 0 0 0
186 11 12 2 0 0 0 0
187 15 16 1 0 0 0 0
188 15 14 1 1 0 0 0
189 15 13 1 0 0 0 0
190 16 17 1 0 0 0 0
191 18 16 2 0 0 0 0
192 M END
193 > <MODEL>
194 3
195
196 > <REMARK>
197 VINA RESULT: -5.018 4.326 7.854
198 INTER + INTRA: -7.038
199 INTER: -6.159
200 INTRA: -0.880
201 UNBOUND: -0.847
202 Name =
203 5 active torsions:
204 status: ('A' for Active; 'I' for Inactive)
205 1 A between atoms: C_1 and C_8
206 2 A between atoms: C_2 and C_13
207 3 A between atoms: C_8 and C_9
208 4 A between atoms: C_8 and O_18
209 5 A between atoms: C_10 and O_18
210 x y z vdW Elec q Type
211 _______ _______ _______ _____ _____ ______ ____
212
213 > <TORSDO>
214 F 4
215
216 > <SCORE>
217 -5.018
218
219 > <RMSD_LB>
220 4.326
221
222 > <RMSD_UB>
223 7.854
224
225 $$$$
226 =
227 OpenBabel11082111333D
228
229 18 19 0 0 1 0 0 0 0 0999 V2000
230 35.0480 -45.1380 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
231 34.8570 -44.5750 75.6960 C 0 0 0 0 0 3 0 0 0 0 0 0
232 33.5780 -44.2420 76.1160 C 0 0 0 0 0 3 0 0 0 0 0 0
233 32.4630 -44.4560 75.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
234 32.6880 -45.0210 74.0320 C 0 0 0 0 0 3 0 0 0 0 0 0
235 33.9590 -45.3640 73.5970 C 0 0 0 0 0 3 0 0 0 0 0 0
236 31.0850 -44.0970 75.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
237 30.7180 -44.1400 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0
238 29.4320 -43.7980 77.4910 C 0 0 0 0 0 3 0 0 0 0 0 0
239 28.4910 -43.3990 76.5630 C 0 0 0 0 0 3 0 0 0 0 0 0
240 28.8320 -43.3490 75.2210 C 0 0 0 0 0 3 0 0 0 0 0 0
241 30.1170 -43.6910 74.8170 C 0 0 0 0 0 3 0 0 0 0 0 0
242 36.3250 -45.4610 74.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
243 37.7390 -43.8990 72.9670 C 0 0 0 0 0 1 0 0 0 0 0 0
244 37.3800 -44.5440 74.2970 C 0 0 2 0 0 3 0 0 0 0 0 0
245 38.5240 -45.3280 74.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
246 38.9890 -44.9030 76.0100 O 0 0 0 0 0 1 0 0 0 0 0 0
247 38.9280 -46.3350 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
248 1 2 1 0 0 0 0
249 2 3 2 0 0 0 0
250 4 7 1 0 0 0 0
251 4 3 1 0 0 0 0
252 5 4 2 0 0 0 0
253 6 5 1 0 0 0 0
254 6 1 2 0 0 0 0
255 7 8 1 0 0 0 0
256 8 9 2 0 0 0 0
257 10 9 1 0 0 0 0
258 11 10 2 0 0 0 0
259 12 11 1 0 0 0 0
260 12 7 2 0 0 0 0
261 13 15 1 0 0 0 0
262 13 1 1 0 0 0 0
263 15 14 1 6 0 0 0
264 15 16 1 0 0 0 0
265 16 17 1 0 0 0 0
266 18 16 2 0 0 0 0
267 M END
268 > <MODEL>
269 4
270
271 > <REMARK>
272 VINA RESULT: -4.495 4.846 7.511
273 INTER + INTRA: -6.394
274 INTER: -5.488
275 INTRA: -0.906
276 UNBOUND: -0.847
277 Name =
278 5 active torsions:
279 status: ('A' for Active; 'I' for Inactive)
280 1 A between atoms: C_1 and C_8
281 2 A between atoms: C_2 and C_13
282 3 A between atoms: C_8 and C_9
283 4 A between atoms: C_8 and O_18
284 5 A between atoms: C_10 and O_18
285 x y z vdW Elec q Type
286 _______ _______ _______ _____ _____ ______ ____
287
288 > <TORSDO>
289 F 4
290
291 > <SCORE>
292 -4.495
293
294 > <RMSD_LB>
295 4.846
296
297 > <RMSD_UB>
298 7.511
299
300 $$$$
301 =
302 OpenBabel11082111333D
303
304 18 19 0 0 1 0 0 0 0 0999 V2000
305 31.8690 -44.7830 74.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
306 32.5940 -44.3560 75.8830 C 0 0 0 0 0 3 0 0 0 0 0 0
307 33.9780 -44.4450 75.8780 C 0 0 0 0 0 3 0 0 0 0 0 0
308 34.6710 -44.9600 74.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
309 33.9130 -45.3820 73.6740 C 0 0 0 0 0 3 0 0 0 0 0 0
310 32.5290 -45.2990 73.6590 C 0 0 0 0 0 3 0 0 0 0 0 0
311 36.1600 -45.0590 74.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
312 36.8140 -46.2640 75.0420 C 0 0 0 0 0 3 0 0 0 0 0 0
313 38.2020 -46.3450 75.0230 C 0 0 0 0 0 3 0 0 0 0 0 0
314 38.9640 -45.2340 74.7210 C 0 0 0 0 0 3 0 0 0 0 0 0
315 38.3370 -44.0290 74.4450 C 0 0 0 0 0 3 0 0 0 0 0 0
316 36.9500 -43.9460 74.4640 C 0 0 0 0 0 3 0 0 0 0 0 0
317 30.4940 -44.6920 74.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
318 28.9610 -43.1140 75.6490 C 0 0 0 0 0 1 0 0 0 0 0 0
319 29.8870 -43.4410 74.4880 C 0 0 2 0 0 3 0 0 0 0 0 0
320 29.1720 -43.5880 73.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
321 28.4880 -44.6150 72.9650 O 0 0 0 0 0 1 0 0 0 0 0 0
322 29.3360 -42.6740 72.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
323 1 13 1 0 0 0 0
324 1 2 1 0 0 0 0
325 3 2 2 0 0 0 0
326 4 3 1 0 0 0 0
327 5 4 2 0 0 0 0
328 6 5 1 0 0 0 0
329 6 1 2 0 0 0 0
330 7 4 1 0 0 0 0
331 7 8 1 0 0 0 0
332 9 8 2 0 0 0 0
333 10 9 1 0 0 0 0
334 11 12 1 0 0 0 0
335 11 10 2 0 0 0 0
336 12 7 2 0 0 0 0
337 15 13 1 0 0 0 0
338 15 14 1 1 0 0 0
339 16 15 1 0 0 0 0
340 17 16 1 0 0 0 0
341 18 16 2 0 0 0 0
342 M END
343 > <MODEL>
344 5
345
346 > <REMARK>
347 VINA RESULT: -4.456 2.802 4.420
348 INTER + INTRA: -6.346
349 INTER: -5.471
350 INTRA: -0.874
351 UNBOUND: -0.847
352 Name =
353 5 active torsions:
354 status: ('A' for Active; 'I' for Inactive)
355 1 A between atoms: C_1 and C_8
356 2 A between atoms: C_2 and C_13
357 3 A between atoms: C_8 and C_9
358 4 A between atoms: C_8 and O_18
359 5 A between atoms: C_10 and O_18
360 x y z vdW Elec q Type
361 _______ _______ _______ _____ _____ ______ ____
362
363 > <TORSDO>
364 F 4
365
366 > <SCORE>
367 -4.456
368
369 > <RMSD_LB>
370 2.802
371
372 > <RMSD_UB>
373 4.420
374
375 $$$$
376 =
377 OpenBabel11082111333D
378
379 18 19 0 0 1 0 0 0 0 0999 V2000
380 30.1590 -45.1730 72.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
381 30.3110 -44.2370 73.8150 C 0 0 0 0 0 3 0 0 0 0 0 0
382 31.5220 -44.1350 74.4820 C 0 0 0 0 0 3 0 0 0 0 0 0
383 32.6070 -44.9580 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
384 32.4220 -45.8900 73.1210 C 0 0 0 0 0 3 0 0 0 0 0 0
385 31.2200 -46.0040 72.4410 C 0 0 0 0 0 3 0 0 0 0 0 0
386 33.9120 -44.8540 74.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
387 33.9860 -44.4110 76.1930 C 0 0 0 0 0 3 0 0 0 0 0 0
388 35.2080 -44.3250 76.8500 C 0 0 0 0 0 3 0 0 0 0 0 0
389 36.3760 -44.6840 76.2070 C 0 0 0 0 0 3 0 0 0 0 0 0
390 36.3260 -45.1240 74.8940 C 0 0 0 0 0 3 0 0 0 0 0 0
391 35.1060 -45.2120 74.2350 C 0 0 0 0 0 3 0 0 0 0 0 0
392 28.9490 -45.2650 72.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
393 28.0620 -43.8110 70.5050 C 0 0 0 0 0 1 0 0 0 0 0 0
394 28.9120 -45.0510 70.7340 C 0 0 2 0 0 3 0 0 0 0 0 0
395 28.3490 -46.3150 70.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
396 28.3030 -47.3490 70.7850 O 0 0 0 0 0 1 0 0 0 0 0 0
397 27.9880 -46.2290 68.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
398 1 2 1 0 0 0 0
399 2 3 2 0 0 0 0
400 4 3 1 0 0 0 0
401 4 7 1 0 0 0 0
402 5 4 2 0 0 0 0
403 6 1 2 0 0 0 0
404 6 5 1 0 0 0 0
405 7 8 1 0 0 0 0
406 8 9 2 0 0 0 0
407 10 9 1 0 0 0 0
408 11 10 2 0 0 0 0
409 12 7 2 0 0 0 0
410 12 11 1 0 0 0 0
411 13 1 1 0 0 0 0
412 15 14 1 1 0 0 0
413 15 13 1 0 0 0 0
414 16 15 1 0 0 0 0
415 16 17 1 0 0 0 0
416 18 16 2 0 0 0 0
417 M END
418 > <MODEL>
419 6
420
421 > <REMARK>
422 VINA RESULT: -4.431 1.027 1.596
423 INTER + INTRA: -6.314
424 INTER: -5.451
425 INTRA: -0.863
426 UNBOUND: -0.847
427 Name =
428 5 active torsions:
429 status: ('A' for Active; 'I' for Inactive)
430 1 A between atoms: C_1 and C_8
431 2 A between atoms: C_2 and C_13
432 3 A between atoms: C_8 and C_9
433 4 A between atoms: C_8 and O_18
434 5 A between atoms: C_10 and O_18
435 x y z vdW Elec q Type
436 _______ _______ _______ _____ _____ ______ ____
437
438 > <TORSDO>
439 F 4
440
441 > <SCORE>
442 -4.431
443
444 > <RMSD_LB>
445 1.027
446
447 > <RMSD_UB>
448 1.596
449
450 $$$$
451 =
452 OpenBabel11082111333D
453
454 18 19 0 0 1 0 0 0 0 0999 V2000
455 33.6480 -44.6160 75.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
456 32.3170 -44.2060 75.6710 C 0 0 0 0 0 3 0 0 0 0 0 0
457 31.5960 -44.3490 74.4950 C 0 0 0 0 0 3 0 0 0 0 0 0
458 32.1780 -44.8980 73.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
459 33.5190 -45.2990 73.4280 C 0 0 0 0 0 3 0 0 0 0 0 0
460 34.2550 -45.1670 74.5950 C 0 0 0 0 0 3 0 0 0 0 0 0
461 31.4070 -45.0540 72.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
462 31.4920 -44.1080 71.0500 C 0 0 0 0 0 3 0 0 0 0 0 0
463 30.7730 -44.2680 69.8710 C 0 0 0 0 0 3 0 0 0 0 0 0
464 29.9660 -45.3730 69.6870 C 0 0 0 0 0 3 0 0 0 0 0 0
465 29.8660 -46.3220 70.6920 C 0 0 0 0 0 3 0 0 0 0 0 0
466 30.5830 -46.1640 71.8720 C 0 0 0 0 0 3 0 0 0 0 0 0
467 34.3530 -44.4640 76.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
468 36.4970 -43.4750 76.8640 C 0 0 0 0 0 1 0 0 0 0 0 0
469 35.0210 -43.2310 77.1390 C 0 0 2 0 0 3 0 0 0 0 0 0
470 34.7180 -42.8180 78.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
471 33.5670 -42.4160 78.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
472 35.6550 -42.8950 79.3940 O 0 0 0 0 0 1 0 0 0 0 0 0
473 1 13 1 0 0 0 0
474 2 1 1 0 0 0 0
475 3 2 2 0 0 0 0
476 4 5 2 0 0 0 0
477 4 3 1 0 0 0 0
478 5 6 1 0 0 0 0
479 6 1 2 0 0 0 0
480 7 4 1 0 0 0 0
481 8 7 2 0 0 0 0
482 9 8 1 0 0 0 0
483 10 9 2 0 0 0 0
484 10 11 1 0 0 0 0
485 11 12 2 0 0 0 0
486 12 7 1 0 0 0 0
487 13 15 1 0 0 0 0
488 15 14 1 1 0 0 0
489 15 16 1 0 0 0 0
490 16 17 2 0 0 0 0
491 16 18 1 0 0 0 0
492 M END
493 > <MODEL>
494 7
495
496 > <REMARK>
497 VINA RESULT: -4.316 4.223 7.874
498 INTER + INTRA: -6.172
499 INTER: -5.375
500 INTRA: -0.797
501 UNBOUND: -0.847
502 Name =
503 5 active torsions:
504 status: ('A' for Active; 'I' for Inactive)
505 1 A between atoms: C_1 and C_8
506 2 A between atoms: C_2 and C_13
507 3 A between atoms: C_8 and C_9
508 4 A between atoms: C_8 and O_18
509 5 A between atoms: C_10 and O_18
510 x y z vdW Elec q Type
511 _______ _______ _______ _____ _____ ______ ____
512
513 > <TORSDO>
514 F 4
515
516 > <SCORE>
517 -4.316
518
519 > <RMSD_LB>
520 4.223
521
522 > <RMSD_UB>
523 7.874
524
525 $$$$
526 =
527 OpenBabel11082111333D
528
529 18 19 0 0 1 0 0 0 0 0999 V2000
530 33.8680 -41.9590 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
531 34.8200 -42.8590 78.5640 C 0 0 0 0 0 3 0 0 0 0 0 0
532 34.5510 -43.6120 77.4310 C 0 0 0 0 0 3 0 0 0 0 0 0
533 33.3340 -43.4920 76.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
534 32.3960 -42.5790 77.2530 C 0 0 0 0 0 3 0 0 0 0 0 0
535 32.6490 -41.8160 78.3830 C 0 0 0 0 0 3 0 0 0 0 0 0
536 33.0380 -44.3000 75.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
537 34.0330 -45.0440 74.8870 C 0 0 0 0 0 3 0 0 0 0 0 0
538 33.7420 -45.7980 73.7550 C 0 0 0 0 0 3 0 0 0 0 0 0
539 32.4580 -45.8340 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0
540 31.4570 -45.1040 73.8690 C 0 0 0 0 0 3 0 0 0 0 0 0
541 31.7450 -44.3490 74.9990 C 0 0 0 0 0 3 0 0 0 0 0 0
542 34.1480 -41.2200 80.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
543 36.0900 -39.8990 80.4150 C 0 0 0 0 0 1 0 0 0 0 0 0
544 34.6230 -39.8870 80.0130 C 0 0 2 0 0 3 0 0 0 0 0 0
545 33.7510 -38.9830 80.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
546 34.1550 -38.7150 82.0280 O 0 0 0 0 0 1 0 0 0 0 0 0
547 32.6800 -38.5860 80.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
548 1 13 1 0 0 0 0
549 2 1 1 0 0 0 0
550 3 2 2 0 0 0 0
551 4 5 2 0 0 0 0
552 4 3 1 0 0 0 0
553 5 6 1 0 0 0 0
554 6 1 2 0 0 0 0
555 7 4 1 0 0 0 0
556 8 7 2 0 0 0 0
557 9 8 1 0 0 0 0
558 10 9 2 0 0 0 0
559 10 11 1 0 0 0 0
560 11 12 2 0 0 0 0
561 12 7 1 0 0 0 0
562 15 13 1 0 0 0 0
563 15 14 1 1 0 0 0
564 15 16 1 0 0 0 0
565 16 17 1 0 0 0 0
566 18 16 2 0 0 0 0
567 M END
568 > <MODEL>
569 8
570
571 > <REMARK>
572 VINA RESULT: -4.269 6.047 9.402
573 INTER + INTRA: -6.115
574 INTER: -5.252
575 INTRA: -0.863
576 UNBOUND: -0.847
577 Name =
578 5 active torsions:
579 status: ('A' for Active; 'I' for Inactive)
580 1 A between atoms: C_1 and C_8
581 2 A between atoms: C_2 and C_13
582 3 A between atoms: C_8 and C_9
583 4 A between atoms: C_8 and O_18
584 5 A between atoms: C_10 and O_18
585 x y z vdW Elec q Type
586 _______ _______ _______ _____ _____ ______ ____
587
588 > <TORSDO>
589 F 4
590
591 > <SCORE>
592 -4.269
593
594 > <RMSD_LB>
595 6.047
596
597 > <RMSD_UB>
598 9.402
599
600 $$$$
601 =
602 OpenBabel11082111333D
603
604 18 19 0 0 1 0 0 0 0 0999 V2000
605 31.8630 -44.2790 75.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
606 32.8100 -43.9320 76.5970 C 0 0 0 0 0 3 0 0 0 0 0 0
607 34.1500 -44.2170 76.3810 C 0 0 0 0 0 3 0 0 0 0 0 0
608 34.5790 -44.8520 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
609 33.6030 -45.1890 74.2600 C 0 0 0 0 0 3 0 0 0 0 0 0
610 32.2590 -44.9100 74.4580 C 0 0 0 0 0 3 0 0 0 0 0 0
611 36.0190 -45.1620 74.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
612 36.5500 -46.4260 75.2450 C 0 0 0 0 0 3 0 0 0 0 0 0
613 37.8920 -46.7040 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0
614 38.7280 -45.7340 74.4950 C 0 0 0 0 0 3 0 0 0 0 0 0
615 38.2240 -44.4750 74.2150 C 0 0 0 0 0 3 0 0 0 0 0 0
616 36.8830 -44.1950 74.4460 C 0 0 0 0 0 3 0 0 0 0 0 0
617 30.5360 -43.9930 75.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
618 29.0950 -43.9060 77.7340 C 0 0 0 0 0 1 0 0 0 0 0 0
619 30.1950 -43.1750 76.9800 C 0 0 2 0 0 3 0 0 0 0 0 0
620 29.7750 -41.8110 76.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
621 30.4860 -40.8290 76.7320 O 0 0 0 0 0 1 0 0 0 0 0 0
622 28.7350 -41.7700 75.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
623 1 13 1 0 0 0 0
624 1 2 1 0 0 0 0
625 3 2 2 0 0 0 0
626 4 3 1 0 0 0 0
627 5 6 1 0 0 0 0
628 5 4 2 0 0 0 0
629 6 1 2 0 0 0 0
630 7 4 1 0 0 0 0
631 7 8 1 0 0 0 0
632 9 8 2 0 0 0 0
633 10 9 1 0 0 0 0
634 11 12 1 0 0 0 0
635 11 10 2 0 0 0 0
636 12 7 2 0 0 0 0
637 13 15 1 0 0 0 0
638 15 14 1 6 0 0 0
639 16 17 1 0 0 0 0
640 16 15 1 0 0 0 0
641 18 16 2 0 0 0 0
642 M END
643 > <MODEL>
644 9
645
646 > <REMARK>
647 VINA RESULT: -4.086 4.322 5.863
648 INTER + INTRA: -5.889
649 INTER: -5.041
650 INTRA: -0.848
651 UNBOUND: -0.847
652 Name =
653 5 active torsions:
654 status: ('A' for Active; 'I' for Inactive)
655 1 A between atoms: C_1 and C_8
656 2 A between atoms: C_2 and C_13
657 3 A between atoms: C_8 and C_9
658 4 A between atoms: C_8 and O_18
659 5 A between atoms: C_10 and O_18
660 x y z vdW Elec q Type
661 _______ _______ _______ _____ _____ ______ ____
662
663 > <TORSDO>
664 F 4
665
666 > <SCORE>
667 -4.086
668
669 > <RMSD_LB>
670 4.322
671
672 > <RMSD_UB>
673 5.863
674
675 $$$$
676 =
677 OpenBabel11082111333D
678
679 18 19 0 0 1 0 0 0 0 0999 V2000
680 32.4850 -43.9120 76.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
681 31.6760 -42.8460 76.6220 C 0 0 0 0 0 3 0 0 0 0 0 0
682 32.1350 -41.9410 77.5670 C 0 0 0 0 0 3 0 0 0 0 0 0
683 33.4030 -42.0740 78.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
684 34.1920 -43.1570 77.7360 C 0 0 0 0 0 3 0 0 0 0 0 0
685 33.7520 -44.0700 76.7900 C 0 0 0 0 0 3 0 0 0 0 0 0
686 33.9020 -41.1040 79.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
687 33.0380 -40.5050 80.0890 C 0 0 0 0 0 3 0 0 0 0 0 0
688 33.5170 -39.6080 81.0370 C 0 0 0 0 0 3 0 0 0 0 0 0
689 34.8620 -39.2960 81.0900 C 0 0 0 0 0 3 0 0 0 0 0 0
690 35.7340 -39.8770 80.1850 C 0 0 0 0 0 3 0 0 0 0 0 0
691 35.2590 -40.7740 79.2360 C 0 0 0 0 0 3 0 0 0 0 0 0
692 32.0150 -44.8050 75.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
693 31.0070 -44.9090 73.1620 C 0 0 0 0 0 1 0 0 0 0 0 0
694 32.2780 -44.5550 73.9190 C 0 0 2 0 0 3 0 0 0 0 0 0
695 33.4900 -45.3920 73.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
696 34.5210 -44.7870 73.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
697 33.3590 -46.6310 73.5620 O 0 0 0 0 0 1 0 0 0 0 0 0
698 1 2 2 0 0 0 0
699 1 6 1 0 0 0 0
700 2 3 1 0 0 0 0
701 3 4 2 0 0 0 0
702 4 7 1 0 0 0 0
703 5 4 1 0 0 0 0
704 6 5 2 0 0 0 0
705 7 12 2 0 0 0 0
706 7 8 1 0 0 0 0
707 8 9 2 0 0 0 0
708 9 10 1 0 0 0 0
709 11 10 2 0 0 0 0
710 12 11 1 0 0 0 0
711 13 1 1 0 0 0 0
712 15 14 1 6 0 0 0
713 15 13 1 0 0 0 0
714 16 18 1 0 0 0 0
715 16 15 1 0 0 0 0
716 17 16 2 0 0 0 0
717 M END
718 > <MODEL>
719 10
720
721 > <REMARK>
722 VINA RESULT: -3.864 4.198 6.358
723 INTER + INTRA: -5.614
724 INTER: -4.819
725 INTRA: -0.795
726 UNBOUND: -0.847
727 Name =
728 5 active torsions:
729 status: ('A' for Active; 'I' for Inactive)
730 1 A between atoms: C_1 and C_8
731 2 A between atoms: C_2 and C_13
732 3 A between atoms: C_8 and C_9
733 4 A between atoms: C_8 and O_18
734 5 A between atoms: C_10 and O_18
735 x y z vdW Elec q Type
736 _______ _______ _______ _____ _____ ______ ____
737
738 > <TORSDO>
739 F 4
740
741 > <SCORE>
742 -3.864
743
744 > <RMSD_LB>
745 4.198
746
747 > <RMSD_UB>
748 6.358
749
750 $$$$
751 =
752 OpenBabel11082111333D
753
754 18 19 0 0 1 0 0 0 0 0999 V2000
755 31.3580 -45.5460 72.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
756 30.5990 -44.6090 73.5480 C 0 0 0 0 0 3 0 0 0 0 0 0
757 31.1250 -44.0020 74.6780 C 0 0 0 0 0 3 0 0 0 0 0 0
758 32.4100 -44.3120 75.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
759 33.1470 -45.2590 74.4160 C 0 0 0 0 0 3 0 0 0 0 0 0
760 32.6400 -45.8740 73.2820 C 0 0 0 0 0 3 0 0 0 0 0 0
761 32.9800 -43.6630 76.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
762 34.2490 -44.0020 76.8390 C 0 0 0 0 0 3 0 0 0 0 0 0
763 34.7710 -43.3860 77.9710 C 0 0 0 0 0 3 0 0 0 0 0 0
764 34.0470 -42.4170 78.6380 C 0 0 0 0 0 3 0 0 0 0 0 0
765 32.7880 -42.0670 78.1780 C 0 0 0 0 0 3 0 0 0 0 0 0
766 32.2640 -42.6810 77.0480 C 0 0 0 0 0 3 0 0 0 0 0 0
767 30.8220 -46.1430 71.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
768 28.9500 -46.5230 70.3400 C 0 0 0 0 0 1 0 0 0 0 0 0
769 29.8050 -45.4560 71.0070 C 0 0 2 0 0 3 0 0 0 0 0 0
770 30.4930 -44.5120 70.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
771 30.1240 -43.3210 70.0120 O 0 0 0 0 0 1 0 0 0 0 0 0
772 31.3700 -45.0040 69.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
773 1 6 2 0 0 0 0
774 1 2 1 0 0 0 0
775 2 3 2 0 0 0 0
776 3 4 1 0 0 0 0
777 4 7 1 0 0 0 0
778 5 4 2 0 0 0 0
779 6 5 1 0 0 0 0
780 7 8 2 0 0 0 0
781 7 12 1 0 0 0 0
782 8 9 1 0 0 0 0
783 9 10 2 0 0 0 0
784 11 10 1 0 0 0 0
785 12 11 2 0 0 0 0
786 13 1 1 0 0 0 0
787 15 14 1 6 0 0 0
788 15 13 1 0 0 0 0
789 16 15 1 0 0 0 0
790 17 16 1 0 0 0 0
791 18 16 2 0 0 0 0
792 M END
793 > <MODEL>
794 11
795
796 > <REMARK>
797 VINA RESULT: -3.815 1.952 3.250
798 INTER + INTRA: -5.554
799 INTER: -4.745
800 INTRA: -0.809
801 UNBOUND: -0.847
802 Name =
803 5 active torsions:
804 status: ('A' for Active; 'I' for Inactive)
805 1 A between atoms: C_1 and C_8
806 2 A between atoms: C_2 and C_13
807 3 A between atoms: C_8 and C_9
808 4 A between atoms: C_8 and O_18
809 5 A between atoms: C_10 and O_18
810 x y z vdW Elec q Type
811 _______ _______ _______ _____ _____ ______ ____
812
813 > <TORSDO>
814 F 4
815
816 > <SCORE>
817 -3.815
818
819 > <RMSD_LB>
820 1.952
821
822 > <RMSD_UB>
823 3.250
824
825 $$$$
826 =
827 OpenBabel11082111333D
828
829 18 19 0 0 1 0 0 0 0 0999 V2000
830 32.2840 -43.5360 76.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
831 33.0400 -44.3640 75.8610 C 0 0 0 0 0 3 0 0 0 0 0 0
832 32.4980 -44.8300 74.6730 C 0 0 0 0 0 3 0 0 0 0 0 0
833 31.1970 -44.4880 74.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
834 30.4620 -43.6560 75.1380 C 0 0 0 0 0 3 0 0 0 0 0 0
835 30.9880 -43.1780 76.3280 C 0 0 0 0 0 3 0 0 0 0 0 0
836 30.6080 -44.9880 73.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
837 31.3020 -45.8780 72.1790 C 0 0 0 0 0 3 0 0 0 0 0 0
838 30.7400 -46.3400 70.9950 C 0 0 0 0 0 3 0 0 0 0 0 0
839 29.4750 -45.9350 70.6160 C 0 0 0 0 0 3 0 0 0 0 0 0
840 28.7700 -45.0540 71.4190 C 0 0 0 0 0 3 0 0 0 0 0 0
841 29.3300 -44.5900 72.6030 C 0 0 0 0 0 3 0 0 0 0 0 0
842 32.8350 -43.0830 77.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
843 34.9400 -42.7480 78.8830 C 0 0 0 0 0 1 0 0 0 0 0 0
844 33.9850 -42.2480 77.8110 C 0 0 2 0 0 3 0 0 0 0 0 0
845 33.5220 -40.8080 78.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
846 33.5920 -40.3360 79.1680 O 0 0 0 0 0 1 0 0 0 0 0 0
847 33.0870 -40.2070 77.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
848 1 13 1 0 0 0 0
849 2 1 2 0 0 0 0
850 3 2 1 0 0 0 0
851 4 3 2 0 0 0 0
852 4 5 1 0 0 0 0
853 5 6 2 0 0 0 0
854 6 1 1 0 0 0 0
855 7 4 1 0 0 0 0
856 8 7 2 0 0 0 0
857 9 8 1 0 0 0 0
858 10 9 2 0 0 0 0
859 10 11 1 0 0 0 0
860 11 12 2 0 0 0 0
861 12 7 1 0 0 0 0
862 15 13 1 0 0 0 0
863 15 16 1 0 0 0 0
864 15 14 1 1 0 0 0
865 16 17 1 0 0 0 0
866 18 16 2 0 0 0 0
867 M END
868 > <MODEL>
869 12
870
871 > <REMARK>
872 VINA RESULT: -3.786 4.408 7.831
873 INTER + INTRA: -5.519
874 INTER: -4.598
875 INTRA: -0.920
876 UNBOUND: -0.847
877 Name =
878 5 active torsions:
879 status: ('A' for Active; 'I' for Inactive)
880 1 A between atoms: C_1 and C_8
881 2 A between atoms: C_2 and C_13
882 3 A between atoms: C_8 and C_9
883 4 A between atoms: C_8 and O_18
884 5 A between atoms: C_10 and O_18
885 x y z vdW Elec q Type
886 _______ _______ _______ _____ _____ ______ ____
887
888 > <TORSDO>
889 F 4
890
891 > <SCORE>
892 -3.786
893
894 > <RMSD_LB>
895 4.408
896
897 > <RMSD_UB>
898 7.831
899
900 $$$$
901 =
902 OpenBabel11082111333D
903
904 18 19 0 0 1 0 0 0 0 0999 V2000
905 33.8940 -44.8410 76.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
906 32.5270 -44.5730 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0
907 31.8280 -44.6470 74.8140 C 0 0 0 0 0 3 0 0 0 0 0 0
908 32.4700 -44.9850 73.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
909 33.8460 -45.2470 73.6700 C 0 0 0 0 0 3 0 0 0 0 0 0
910 34.5600 -45.1810 74.8560 C 0 0 0 0 0 3 0 0 0 0 0 0
911 31.7240 -45.0640 72.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
912 30.9370 -46.1750 72.0030 C 0 0 0 0 0 3 0 0 0 0 0 0
913 30.2430 -46.2340 70.8000 C 0 0 0 0 0 3 0 0 0 0 0 0
914 30.3100 -45.1880 69.9000 C 0 0 0 0 0 3 0 0 0 0 0 0
915 31.0840 -44.0780 70.1990 C 0 0 0 0 0 3 0 0 0 0 0 0
916 31.7800 -44.0170 71.4000 C 0 0 0 0 0 3 0 0 0 0 0 0
917 34.5760 -44.7610 77.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
918 34.0710 -42.4690 77.4870 C 0 0 0 0 0 1 0 0 0 0 0 0
919 35.1660 -43.5200 77.5950 C 0 0 2 0 0 3 0 0 0 0 0 0
920 36.3510 -43.2770 76.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
921 37.2620 -44.1290 76.6530 O 0 0 0 0 0 1 0 0 0 0 0 0
922 36.3350 -42.2280 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
923 1 13 1 0 0 0 0
924 2 1 1 0 0 0 0
925 3 2 2 0 0 0 0
926 4 5 2 0 0 0 0
927 4 3 1 0 0 0 0
928 5 6 1 0 0 0 0
929 6 1 2 0 0 0 0
930 7 4 1 0 0 0 0
931 8 7 1 0 0 0 0
932 9 8 2 0 0 0 0
933 10 11 2 0 0 0 0
934 10 9 1 0 0 0 0
935 11 12 1 0 0 0 0
936 12 7 2 0 0 0 0
937 13 15 1 0 0 0 0
938 15 14 1 6 0 0 0
939 16 15 1 0 0 0 0
940 17 16 1 0 0 0 0
941 18 16 2 0 0 0 0
942 M END
943 > <MODEL>
944 13
945
946 > <REMARK>
947 VINA RESULT: -3.588 4.370 7.590
948 INTER + INTRA: -5.274
949 INTER: -5.523
950 INTRA: 0.249
951 UNBOUND: -0.847
952 Name =
953 5 active torsions:
954 status: ('A' for Active; 'I' for Inactive)
955 1 A between atoms: C_1 and C_8
956 2 A between atoms: C_2 and C_13
957 3 A between atoms: C_8 and C_9
958 4 A between atoms: C_8 and O_18
959 5 A between atoms: C_10 and O_18
960 x y z vdW Elec q Type
961 _______ _______ _______ _____ _____ ______ ____
962
963 > <TORSDO>
964 F 4
965
966 > <SCORE>
967 -3.588
968
969 > <RMSD_LB>
970 4.370
971
972 > <RMSD_UB>
973 7.590
974
975 $$$$
976 =
977 OpenBabel11082111333D
978
979 18 19 0 0 1 0 0 0 0 0999 V2000
980 29.9080 -42.1610 78.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
981 31.1380 -41.6260 78.0570 C 0 0 0 0 0 3 0 0 0 0 0 0
982 31.9310 -42.3010 77.1410 C 0 0 0 0 0 3 0 0 0 0 0 0
983 31.5240 -43.5210 76.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
984 30.2820 -44.0330 76.9880 C 0 0 0 0 0 3 0 0 0 0 0 0
985 29.4750 -43.3710 77.9000 C 0 0 0 0 0 3 0 0 0 0 0 0
986 32.3730 -44.2530 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
987 31.8320 -44.7980 74.4310 C 0 0 0 0 0 3 0 0 0 0 0 0
988 32.6360 -45.4730 73.5200 C 0 0 0 0 0 3 0 0 0 0 0 0
989 33.9910 -45.6110 73.7480 C 0 0 0 0 0 3 0 0 0 0 0 0
990 34.5470 -45.0800 74.9000 C 0 0 0 0 0 3 0 0 0 0 0 0
991 33.7470 -44.4050 75.8130 C 0 0 0 0 0 3 0 0 0 0 0 0
992 29.1330 -41.4800 79.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
993 27.1370 -41.6270 80.6020 C 0 0 0 0 0 1 0 0 0 0 0 0
994 28.5300 -42.2080 80.4130 C 0 0 2 0 0 3 0 0 0 0 0 0
995 29.4310 -42.0680 81.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
996 29.4890 -43.0320 82.4260 O 0 0 0 0 0 1 0 0 0 0 0 0
997 30.0360 -40.9880 81.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
998 1 13 1 0 0 0 0
999 2 1 1 0 0 0 0
1000 3 2 2 0 0 0 0
1001 4 5 2 0 0 0 0
1002 4 3 1 0 0 0 0
1003 5 6 1 0 0 0 0
1004 6 1 2 0 0 0 0
1005 7 12 1 0 0 0 0
1006 7 4 1 0 0 0 0
1007 8 7 2 0 0 0 0
1008 9 10 2 0 0 0 0
1009 9 8 1 0 0 0 0
1010 10 11 1 0 0 0 0
1011 11 12 2 0 0 0 0
1012 13 15 1 0 0 0 0
1013 15 14 1 1 0 0 0
1014 15 16 1 0 0 0 0
1015 16 18 2 0 0 0 0
1016 16 17 1 0 0 0 0
1017 M END
1018 > <MODEL>
1019 14
1020
1021 > <REMARK>
1022 VINA RESULT: -3.353 5.794 8.077
1023 INTER + INTRA: -4.984
1024 INTER: -4.037
1025 INTRA: -0.947
1026 UNBOUND: -0.847
1027 Name =
1028 5 active torsions:
1029 status: ('A' for Active; 'I' for Inactive)
1030 1 A between atoms: C_1 and C_8
1031 2 A between atoms: C_2 and C_13
1032 3 A between atoms: C_8 and C_9
1033 4 A between atoms: C_8 and O_18
1034 5 A between atoms: C_10 and O_18
1035 x y z vdW Elec q Type
1036 _______ _______ _______ _____ _____ ______ ____
1037
1038 > <TORSDO>
1039 F 4
1040
1041 > <SCORE>
1042 -3.353
1043
1044 > <RMSD_LB>
1045 5.794
1046
1047 > <RMSD_UB>
1048 8.077
1049
1050 $$$$
1051 =
1052 OpenBabel11082111333D
1053
1054 18 19 0 0 1 0 0 0 0 0999 V2000
1055 30.7120 -44.2990 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
1056 30.1780 -43.3250 75.2100 C 0 0 0 0 0 3 0 0 0 0 0 0
1057 30.9480 -42.8090 76.2410 C 0 0 0 0 0 3 0 0 0 0 0 0
1058 32.2610 -43.2480 76.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
1059 32.7680 -44.2290 75.5970 C 0 0 0 0 0 3 0 0 0 0 0 0
1060 32.0140 -44.7550 74.5580 C 0 0 0 0 0 3 0 0 0 0 0 0
1061 33.0930 -42.6980 77.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
1062 34.4090 -43.1240 77.7760 C 0 0 0 0 0 3 0 0 0 0 0 0
1063 35.1770 -42.5990 78.8100 C 0 0 0 0 0 3 0 0 0 0 0 0
1064 34.6550 -41.6360 79.6500 C 0 0 0 0 0 3 0 0 0 0 0 0
1065 33.3530 -41.1990 79.4640 C 0 0 0 0 0 3 0 0 0 0 0 0
1066 32.5840 -41.7220 78.4320 C 0 0 0 0 0 3 0 0 0 0 0 0
1067 29.9340 -44.8040 73.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
1068 29.5390 -43.6470 71.3290 C 0 0 0 0 0 1 0 0 0 0 0 0
1069 30.4040 -44.6970 72.0100 C 0 0 2 0 0 3 0 0 0 0 0 0
1070 30.3140 -46.0810 71.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1071 29.4650 -46.8730 71.8300 O 0 0 0 0 0 1 0 0 0 0 0 0
1072 31.1120 -46.3320 70.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
1073 1 6 2 0 0 0 0
1074 1 2 1 0 0 0 0
1075 2 3 2 0 0 0 0
1076 3 4 1 0 0 0 0
1077 4 7 1 0 0 0 0
1078 5 4 2 0 0 0 0
1079 6 5 1 0 0 0 0
1080 7 8 2 0 0 0 0
1081 7 12 1 0 0 0 0
1082 8 9 1 0 0 0 0
1083 9 10 2 0 0 0 0
1084 11 10 1 0 0 0 0
1085 12 11 2 0 0 0 0
1086 13 1 1 0 0 0 0
1087 15 14 1 6 0 0 0
1088 15 13 1 0 0 0 0
1089 16 17 1 0 0 0 0
1090 16 15 1 0 0 0 0
1091 18 16 2 0 0 0 0
1092 M END
1093 > <MODEL>
1094 15
1095
1096 > <REMARK>
1097 VINA RESULT: -3.233 2.370 3.908
1098 INTER + INTRA: -4.836
1099 INTER: -3.928
1100 INTRA: -0.908
1101 UNBOUND: -0.847
1102 Name =
1103 5 active torsions:
1104 status: ('A' for Active; 'I' for Inactive)
1105 1 A between atoms: C_1 and C_8
1106 2 A between atoms: C_2 and C_13
1107 3 A between atoms: C_8 and C_9
1108 4 A between atoms: C_8 and O_18
1109 5 A between atoms: C_10 and O_18
1110 x y z vdW Elec q Type
1111 _______ _______ _______ _____ _____ ______ ____
1112
1113 > <TORSDO>
1114 F 4
1115
1116 > <SCORE>
1117 -3.233
1118
1119 > <RMSD_LB>
1120 2.370
1121
1122 > <RMSD_UB>
1123 3.908
1124
1125 $$$$
1126 =
1127 OpenBabel11082111333D
1128
1129 18 19 0 0 1 0 0 0 0 0999 V2000
1130 29.8580 -45.1260 72.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
1131 30.0270 -44.1700 73.4650 C 0 0 0 0 0 3 0 0 0 0 0 0
1132 31.2220 -44.1080 74.1660 C 0 0 0 0 0 3 0 0 0 0 0 0
1133 32.2720 -44.9940 73.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
1134 32.0710 -45.9450 72.8830 C 0 0 0 0 0 3 0 0 0 0 0 0
1135 30.8850 -46.0200 72.1700 C 0 0 0 0 0 3 0 0 0 0 0 0
1136 33.5600 -44.9340 74.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
1137 34.7670 -45.3310 74.0610 C 0 0 0 0 0 3 0 0 0 0 0 0
1138 35.9600 -45.2650 74.7710 C 0 0 0 0 0 3 0 0 0 0 0 0
1139 35.9780 -44.7950 76.0690 C 0 0 0 0 0 3 0 0 0 0 0 0
1140 34.7940 -44.3970 76.6680 C 0 0 0 0 0 3 0 0 0 0 0 0
1141 33.5990 -44.4630 75.9610 C 0 0 0 0 0 3 0 0 0 0 0 0
1142 28.6640 -45.1770 71.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
1143 29.6520 -45.1660 69.6350 C 0 0 0 0 0 1 0 0 0 0 0 0
1144 28.5770 -44.5400 70.5100 C 0 0 2 0 0 3 0 0 0 0 0 0
1145 28.7540 -43.0410 70.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 29.8130 -42.5170 70.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
1147 27.8280 -42.4430 71.3140 O 0 0 0 0 0 1 0 0 0 0 0 0
1148 1 2 1 0 0 0 0
1149 2 3 2 0 0 0 0
1150 4 3 1 0 0 0 0
1151 4 7 1 0 0 0 0
1152 5 4 2 0 0 0 0
1153 6 1 2 0 0 0 0
1154 6 5 1 0 0 0 0
1155 7 12 1 0 0 0 0
1156 8 7 2 0 0 0 0
1157 8 9 1 0 0 0 0
1158 9 10 2 0 0 0 0
1159 10 11 1 0 0 0 0
1160 12 11 2 0 0 0 0
1161 13 1 1 0 0 0 0
1162 15 14 1 6 0 0 0
1163 15 16 1 0 0 0 0
1164 15 13 1 0 0 0 0
1165 16 18 1 0 0 0 0
1166 17 16 2 0 0 0 0
1167 M END
1168 > <MODEL>
1169 16
1170
1171 > <REMARK>
1172 VINA RESULT: -3.186 1.545 2.738
1173 INTER + INTRA: -4.778
1174 INTER: -5.024
1175 INTRA: 0.245
1176 UNBOUND: -0.847
1177 Name =
1178 5 active torsions:
1179 status: ('A' for Active; 'I' for Inactive)
1180 1 A between atoms: C_1 and C_8
1181 2 A between atoms: C_2 and C_13
1182 3 A between atoms: C_8 and C_9
1183 4 A between atoms: C_8 and O_18
1184 5 A between atoms: C_10 and O_18
1185 x y z vdW Elec q Type
1186 _______ _______ _______ _____ _____ ______ ____
1187
1188 > <TORSDO>
1189 F 4
1190
1191 > <SCORE>
1192 -3.186
1193
1194 > <RMSD_LB>
1195 1.545
1196
1197 > <RMSD_UB>
1198 2.738
1199
1200 $$$$
1201 =
1202 OpenBabel11082111333D
1203
1204 18 19 0 0 1 0 0 0 0 0999 V2000
1205 32.2210 -44.7730 75.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
1206 31.0830 -43.9740 75.4820 C 0 0 0 0 0 3 0 0 0 0 0 0
1207 30.9970 -42.8020 76.2180 C 0 0 0 0 0 3 0 0 0 0 0 0
1208 32.0340 -42.3980 77.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
1209 33.1650 -43.2240 77.1480 C 0 0 0 0 0 3 0 0 0 0 0 0
1210 33.2700 -44.3980 76.4180 C 0 0 0 0 0 3 0 0 0 0 0 0
1211 31.9470 -41.1390 77.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
1212 31.0770 -40.1050 77.5040 C 0 0 0 0 0 3 0 0 0 0 0 0
1213 31.0010 -38.9390 78.2580 C 0 0 0 0 0 3 0 0 0 0 0 0
1214 31.7810 -38.7840 79.3870 C 0 0 0 0 0 3 0 0 0 0 0 0
1215 32.6500 -39.7950 79.7630 C 0 0 0 0 0 3 0 0 0 0 0 0
1216 32.7280 -40.9610 79.0110 C 0 0 0 0 0 3 0 0 0 0 0 0
1217 32.2910 -45.9360 74.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
1218 34.4070 -45.3870 73.9560 C 0 0 0 0 0 1 0 0 0 0 0 0
1219 33.0260 -45.9320 73.6280 C 0 0 2 0 0 3 0 0 0 0 0 0
1220 32.2490 -45.0880 72.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
1221 31.1410 -45.5140 72.2400 O 0 0 0 0 0 1 0 0 0 0 0 0
1222 32.7870 -44.0320 72.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
1223 1 6 1 0 0 0 0
1224 2 1 2 0 0 0 0
1225 2 3 1 0 0 0 0
1226 3 4 2 0 0 0 0
1227 4 5 1 0 0 0 0
1228 4 7 1 0 0 0 0
1229 6 5 2 0 0 0 0
1230 7 12 1 0 0 0 0
1231 8 7 2 0 0 0 0
1232 8 9 1 0 0 0 0
1233 9 10 2 0 0 0 0
1234 10 11 1 0 0 0 0
1235 12 11 2 0 0 0 0
1236 13 1 1 0 0 0 0
1237 15 14 1 1 0 0 0
1238 15 13 1 0 0 0 0
1239 16 15 1 0 0 0 0
1240 17 16 1 0 0 0 0
1241 18 16 2 0 0 0 0
1242 M END
1243 > <MODEL>
1244 17
1245
1246 > <REMARK>
1247 VINA RESULT: -2.898 3.786 5.853
1248 INTER + INTRA: -4.422
1249 INTER: -4.663
1250 INTRA: 0.241
1251 UNBOUND: -0.847
1252 Name =
1253 5 active torsions:
1254 status: ('A' for Active; 'I' for Inactive)
1255 1 A between atoms: C_1 and C_8
1256 2 A between atoms: C_2 and C_13
1257 3 A between atoms: C_8 and C_9
1258 4 A between atoms: C_8 and O_18
1259 5 A between atoms: C_10 and O_18
1260 x y z vdW Elec q Type
1261 _______ _______ _______ _____ _____ ______ ____
1262
1263 > <TORSDO>
1264 F 4
1265
1266 > <SCORE>
1267 -2.898
1268
1269 > <RMSD_LB>
1270 3.786
1271
1272 > <RMSD_UB>
1273 5.853
1274
1275 $$$$
1276 =
1277 OpenBabel11082111333D
1278
1279 18 19 0 0 1 0 0 0 0 0999 V2000
1280 30.1940 -42.3500 76.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
1281 31.2910 -43.1020 76.1580 C 0 0 0 0 0 3 0 0 0 0 0 0
1282 31.2020 -43.8710 75.0070 C 0 0 0 0 0 3 0 0 0 0 0 0
1283 30.0250 -43.9140 74.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 28.9380 -43.1480 74.6980 C 0 0 0 0 0 3 0 0 0 0 0 0
1285 29.0100 -42.3710 75.8430 C 0 0 0 0 0 3 0 0 0 0 0 0
1286 29.9220 -44.7410 73.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 28.7050 -44.9050 72.3410 C 0 0 0 0 0 3 0 0 0 0 0 0
1288 28.6240 -45.6730 71.1860 C 0 0 0 0 0 3 0 0 0 0 0 0
1289 29.7500 -46.2840 70.6710 C 0 0 0 0 0 3 0 0 0 0 0 0
1290 30.9660 -46.1350 71.3190 C 0 0 0 0 0 3 0 0 0 0 0 0
1291 31.0490 -45.3690 72.4740 C 0 0 0 0 0 3 0 0 0 0 0 0
1292 30.2970 -41.5930 77.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
1293 29.7230 -42.6240 79.7680 C 0 0 0 0 0 1 0 0 0 0 0 0
1294 30.8770 -42.1810 78.8820 C 0 0 2 0 0 3 0 0 0 0 0 0
1295 31.7860 -41.1380 79.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
1296 31.2910 -40.3940 80.3940 O 0 0 0 0 0 1 0 0 0 0 0 0
1297 32.9640 -41.0890 79.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
1298 1 13 1 0 0 0 0
1299 2 1 1 0 0 0 0
1300 3 2 2 0 0 0 0
1301 4 5 2 0 0 0 0
1302 4 3 1 0 0 0 0
1303 5 6 1 0 0 0 0
1304 6 1 2 0 0 0 0
1305 7 4 1 0 0 0 0
1306 8 7 2 0 0 0 0
1307 9 8 1 0 0 0 0
1308 10 9 2 0 0 0 0
1309 10 11 1 0 0 0 0
1310 11 12 2 0 0 0 0
1311 12 7 1 0 0 0 0
1312 13 15 1 0 0 0 0
1313 15 16 1 0 0 0 0
1314 15 14 1 1 0 0 0
1315 16 17 1 0 0 0 0
1316 18 16 2 0 0 0 0
1317 M END
1318 > <MODEL>
1319 18
1320
1321 > <REMARK>
1322 VINA RESULT: -2.844 4.743 7.872
1323 INTER + INTRA: -4.357
1324 INTER: -3.419
1325 INTRA: -0.938
1326 UNBOUND: -0.847
1327 Name =
1328 5 active torsions:
1329 status: ('A' for Active; 'I' for Inactive)
1330 1 A between atoms: C_1 and C_8
1331 2 A between atoms: C_2 and C_13
1332 3 A between atoms: C_8 and C_9
1333 4 A between atoms: C_8 and O_18
1334 5 A between atoms: C_10 and O_18
1335 x y z vdW Elec q Type
1336 _______ _______ _______ _____ _____ ______ ____
1337
1338 > <TORSDO>
1339 F 4
1340
1341 > <SCORE>
1342 -2.844
1343
1344 > <RMSD_LB>
1345 4.743
1346
1347 > <RMSD_UB>
1348 7.872
1349
1350 $$$$
1351 =
1352 OpenBabel11082111333D
1353
1354 18 19 0 0 1 0 0 0 0 0999 V2000
1355 31.9390 -43.3730 76.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1356 32.0640 -42.2360 76.9210 C 0 0 0 0 0 3 0 0 0 0 0 0
1357 31.1350 -41.9880 77.9200 C 0 0 0 0 0 3 0 0 0 0 0 0
1358 30.0610 -42.8580 78.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1359 29.9610 -43.9920 77.3290 C 0 0 0 0 0 3 0 0 0 0 0 0
1360 30.8830 -44.2590 76.3280 C 0 0 0 0 0 3 0 0 0 0 0 0
1361 29.0560 -42.5950 79.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
1362 28.3370 -43.6350 79.8180 C 0 0 0 0 0 3 0 0 0 0 0 0
1363 27.4080 -43.3760 80.8200 C 0 0 0 0 0 3 0 0 0 0 0 0
1364 27.1840 -42.0840 81.2510 C 0 0 0 0 0 3 0 0 0 0 0 0
1365 27.8850 -41.0390 80.6720 C 0 0 0 0 0 3 0 0 0 0 0 0
1366 28.8130 -41.2940 79.6700 C 0 0 0 0 0 3 0 0 0 0 0 0
1367 32.8680 -43.6060 75.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
1368 34.9730 -44.5730 75.5920 C 0 0 0 0 0 1 0 0 0 0 0 0
1369 33.5550 -44.8520 75.1200 C 0 0 2 0 0 3 0 0 0 0 0 0
1370 33.4720 -45.4080 73.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
1371 33.6380 -44.6110 72.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
1372 33.2270 -46.6240 73.5840 O 0 0 0 0 0 1 0 0 0 0 0 0
1373 1 6 2 0 0 0 0
1374 1 2 1 0 0 0 0
1375 2 3 2 0 0 0 0
1376 3 4 1 0 0 0 0
1377 4 7 1 0 0 0 0
1378 5 4 2 0 0 0 0
1379 6 5 1 0 0 0 0
1380 7 12 2 0 0 0 0
1381 7 8 1 0 0 0 0
1382 8 9 2 0 0 0 0
1383 9 10 1 0 0 0 0
1384 11 10 2 0 0 0 0
1385 12 11 1 0 0 0 0
1386 13 1 1 0 0 0 0
1387 15 13 1 0 0 0 0
1388 15 14 1 6 0 0 0
1389 16 15 1 0 0 0 0
1390 17 16 2 0 0 0 0
1391 18 16 1 0 0 0 0
1392 M END
1393 > <MODEL>
1394 19
1395
1396 > <REMARK>
1397 VINA RESULT: -2.765 5.042 7.259
1398 INTER + INTRA: -4.259
1399 INTER: -3.348
1400 INTRA: -0.911
1401 UNBOUND: -0.847
1402 Name =
1403 5 active torsions:
1404 status: ('A' for Active; 'I' for Inactive)
1405 1 A between atoms: C_1 and C_8
1406 2 A between atoms: C_2 and C_13
1407 3 A between atoms: C_8 and C_9
1408 4 A between atoms: C_8 and O_18
1409 5 A between atoms: C_10 and O_18
1410 x y z vdW Elec q Type
1411 _______ _______ _______ _____ _____ ______ ____
1412
1413 > <TORSDO>
1414 F 4
1415
1416 > <SCORE>
1417 -2.765
1418
1419 > <RMSD_LB>
1420 5.042
1421
1422 > <RMSD_UB>
1423 7.259
1424
1425 $$$$
1426 =
1427 OpenBabel11082111333D
1428
1429 18 19 0 0 1 0 0 0 0 0999 V2000
1430 34.0630 -41.9770 69.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
1431 33.9830 -40.6090 69.4860 C 0 0 0 0 0 3 0 0 0 0 0 0
1432 32.7420 -40.0050 69.3490 C 0 0 0 0 0 3 0 0 0 0 0 0
1433 31.5560 -40.7420 69.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
1434 31.6710 -42.1170 69.7130 C 0 0 0 0 0 3 0 0 0 0 0 0
1435 32.9020 -42.7380 69.8560 C 0 0 0 0 0 3 0 0 0 0 0 0
1436 30.2190 -40.0980 69.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1437 29.7620 -39.1430 70.2250 C 0 0 0 0 0 3 0 0 0 0 0 0
1438 28.5160 -38.5460 70.0720 C 0 0 0 0 0 3 0 0 0 0 0 0
1439 27.7060 -38.8800 69.0050 C 0 0 0 0 0 3 0 0 0 0 0 0
1440 28.1380 -39.8240 68.0880 C 0 0 0 0 0 3 0 0 0 0 0 0
1441 29.3830 -40.4220 68.2380 C 0 0 0 0 0 3 0 0 0 0 0 0
1442 35.3020 -42.5650 69.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
1443 37.3140 -42.2930 68.6650 C 0 0 0 0 0 1 0 0 0 0 0 0
1444 36.4610 -41.7420 69.7970 C 0 0 2 0 0 3 0 0 0 0 0 0
1445 37.1430 -41.7800 71.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
1446 37.3290 -40.6950 71.7470 O 0 0 0 0 0 1 0 0 0 0 0 0
1447 37.4840 -42.8990 71.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
1448 1 6 1 0 0 0 0
1449 1 13 1 0 0 0 0
1450 2 1 2 0 0 0 0
1451 3 4 2 0 0 0 0
1452 3 2 1 0 0 0 0
1453 4 5 1 0 0 0 0
1454 5 6 2 0 0 0 0
1455 7 4 1 0 0 0 0
1456 7 8 1 0 0 0 0
1457 9 8 2 0 0 0 0
1458 10 9 1 0 0 0 0
1459 11 12 1 0 0 0 0
1460 11 10 2 0 0 0 0
1461 12 7 2 0 0 0 0
1462 15 14 1 6 0 0 0
1463 15 13 1 0 0 0 0
1464 15 16 1 0 0 0 0
1465 16 18 2 0 0 0 0
1466 16 17 1 0 0 0 0
1467 M END
1468 > <MODEL>
1469 20
1470
1471 > <REMARK>
1472 VINA RESULT: -1.861 6.211 8.817
1473 INTER + INTRA: -3.144
1474 INTER: -2.296
1475 INTRA: -0.847
1476 UNBOUND: -0.847
1477 Name =
1478 5 active torsions:
1479 status: ('A' for Active; 'I' for Inactive)
1480 1 A between atoms: C_1 and C_8
1481 2 A between atoms: C_2 and C_13
1482 3 A between atoms: C_8 and C_9
1483 4 A between atoms: C_8 and O_18
1484 5 A between atoms: C_10 and O_18
1485 x y z vdW Elec q Type
1486 _______ _______ _______ _____ _____ ______ ____
1487
1488 > <TORSDO>
1489 F 4
1490
1491 > <SCORE>
1492 -1.861
1493
1494 > <RMSD_LB>
1495 6.211
1496
1497 > <RMSD_UB>
1498 8.817
1499
1500 $$$$