Mercurial > repos > bgruening > sucos_clustering

comparison test-data/sucos_inputs.sdf @ 0:f80cfac80c53 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:58:19 -0400
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comparison
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-1:000000000000 0:f80cfac80c53
1 =
2 OpenBabel06141912503D
3
4 18 19 0 0 1 0 0 0 0 0999 V2000
5 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
6 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
7 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
8 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
9 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
10 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
11 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
12 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
13 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
14 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
15 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
16 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
17 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
18 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
19 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0
20 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
21 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
22 37.7410 -42.4950 73.8440 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 17 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: -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 $$$$
72 =
73 OpenBabel06141912503D
74
75 18 19 0 0 1 0 0 0 0 0999 V2000
76 34.9980 -44.6860 75.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
77 35.0270 -45.2910 74.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
78 33.8490 -45.4620 73.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
79 32.6180 -45.0400 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
80 32.6210 -44.4360 75.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
81 33.7890 -44.2540 75.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
82 31.3460 -45.2230 73.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
83 31.2400 -46.1600 72.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
84 30.0470 -46.3240 71.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
85 28.9380 -45.5680 71.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
86 29.0210 -44.6340 72.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
87 30.2120 -44.4670 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
88 36.1760 -44.5260 76.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
89 38.5270 -44.6480 76.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
90 37.3680 -44.2480 75.3630 C 0 0 2 0 0 0 0 0 0 0 0 0
91 37.3510 -42.7680 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
92 36.9750 -41.9580 75.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
93 37.7000 -42.4690 73.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
94 1 6 1 0 0 0 0
95 1 13 1 0 0 0 0
96 2 1 2 0 0 0 0
97 3 4 2 0 0 0 0
98 3 2 1 0 0 0 0
99 4 5 1 0 0 0 0
100 5 6 2 0 0 0 0
101 7 12 1 0 0 0 0
102 7 4 1 0 0 0 0
103 8 7 2 0 0 0 0
104 9 10 2 0 0 0 0
105 9 8 1 0 0 0 0
106 10 11 1 0 0 0 0
107 11 12 2 0 0 0 0
108 15 13 1 0 0 0 0
109 15 14 1 1 0 0 0
110 16 15 1 0 0 0 0
111 16 17 1 0 0 0 0
112 18 16 2 0 0 0 0
113 M END
114 > <MODEL>
115 2
116
117 > <REMARK>
118 VINA RESULT: -6.3 0.096 1.601
119 Name =
120 5 active torsions:
121 status: ('A' for Active; 'I' for Inactive)
122 1 A between atoms: C_1 and C_8
123 2 A between atoms: C_2 and C_13
124 3 A between atoms: C_8 and C_9
125 4 A between atoms: C_8 and O_18
126 5 A between atoms: C_10 and O_18
127 x y z vdW Elec q Type
128 _______ _______ _______ _____ _____ ______ ____
129
130 > <TORSDO>
131 F 4
132
133 > <SCORE>
134 -6.3
135
136 > <RMSD_LB>
137 0.096
138
139 > <RMSD_UB>
140 1.601
141
142 $$$$
143 =
144 OpenBabel06141912503D
145
146 18 19 0 0 1 0 0 0 0 0999 V2000
147 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
148 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
149 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
150 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
151 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
152 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
153 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
154 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
155 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
156 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
157 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
158 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
159 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
160 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
161 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
162 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
163 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
164 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
165 1 2 2 0 0 0 0
166 2 3 1 0 0 0 0
167 4 7 1 0 0 0 0
168 4 3 2 0 0 0 0
169 5 4 1 0 0 0 0
170 6 5 2 0 0 0 0
171 6 1 1 0 0 0 0
172 7 8 1 0 0 0 0
173 8 9 2 0 0 0 0
174 10 9 1 0 0 0 0
175 11 10 2 0 0 0 0
176 12 7 2 0 0 0 0
177 12 11 1 0 0 0 0
178 13 1 1 0 0 0 0
179 15 14 1 1 0 0 0
180 15 13 1 0 0 0 0
181 16 15 1 0 0 0 0
182 16 18 1 0 0 0 0
183 17 16 2 0 0 0 0
184 M END
185 > <MODEL>
186 3
187
188 > <REMARK>
189 VINA RESULT: -5.8 3.643 7.155
190 Name =
191 5 active torsions:
192 status: ('A' for Active; 'I' for Inactive)
193 1 A between atoms: C_1 and C_8
194 2 A between atoms: C_2 and C_13
195 3 A between atoms: C_8 and C_9
196 4 A between atoms: C_8 and O_18
197 5 A between atoms: C_10 and O_18
198 x y z vdW Elec q Type
199 _______ _______ _______ _____ _____ ______ ____
200
201 > <TORSDO>
202 F 4
203
204 > <SCORE>
205 -5.8
206
207 > <RMSD_LB>
208 3.643
209
210 > <RMSD_UB>
211 7.155
212
213 $$$$
214 =
215 OpenBabel06141912503D
216
217 18 19 0 0 1 0 0 0 0 0999 V2000
218 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
219 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
220 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
221 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
222 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
223 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
224 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
225 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
226 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
227 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
228 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
229 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
230 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
231 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
232 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 0 0 0 0
233 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
234 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
235 31.0380 -45.1270 69.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
236 1 6 1 0 0 0 0
237 2 1 2 0 0 0 0
238 2 3 1 0 0 0 0
239 3 4 2 0 0 0 0
240 4 5 1 0 0 0 0
241 4 7 1 0 0 0 0
242 6 5 2 0 0 0 0
243 7 12 1 0 0 0 0
244 8 7 2 0 0 0 0
245 8 9 1 0 0 0 0
246 9 10 2 0 0 0 0
247 10 11 1 0 0 0 0
248 12 11 2 0 0 0 0
249 13 1 1 0 0 0 0
250 15 14 1 1 0 0 0
251 15 13 1 0 0 0 0
252 16 15 1 0 0 0 0
253 17 16 1 0 0 0 0
254 18 16 2 0 0 0 0
255 M END
256 > <MODEL>
257 4
258
259 > <REMARK>
260 VINA RESULT: -5.7 3.372 7.116
261 Name =
262 5 active torsions:
263 status: ('A' for Active; 'I' for Inactive)
264 1 A between atoms: C_1 and C_8
265 2 A between atoms: C_2 and C_13
266 3 A between atoms: C_8 and C_9
267 4 A between atoms: C_8 and O_18
268 5 A between atoms: C_10 and O_18
269 x y z vdW Elec q Type
270 _______ _______ _______ _____ _____ ______ ____
271
272 > <TORSDO>
273 F 4
274
275 > <SCORE>
276 -5.7
277
278 > <RMSD_LB>
279 3.372
280
281 > <RMSD_UB>
282 7.116
283
284 $$$$
285 =
286 OpenBabel06141912503D
287
288 18 19 0 0 1 0 0 0 0 0999 V2000
289 35.2710 -45.3020 74.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
290 34.2660 -45.6340 73.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
291 32.9500 -45.2910 73.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
292 32.6030 -44.6140 75.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
293 33.6370 -44.2950 76.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
294 34.9580 -44.6280 75.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
295 31.1890 -44.2430 75.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
296 30.6990 -44.2280 76.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
297 29.3810 -43.8750 77.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
298 28.5300 -43.5220 76.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
299 28.9940 -43.5300 74.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
300 30.3100 -43.8830 74.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
301 36.5730 -45.6520 74.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
302 37.6460 -44.0130 73.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
303 37.5810 -44.6500 74.4000 C 0 0 2 0 0 0 0 0 0 0 0 0
304 38.8790 -45.3250 74.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
305 39.6810 -44.6570 75.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
306 39.0560 -46.5000 74.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
307 1 6 2 0 0 0 0
308 2 3 2 0 0 0 0
309 2 1 1 0 0 0 0
310 3 4 1 0 0 0 0
311 4 7 1 0 0 0 0
312 4 5 2 0 0 0 0
313 6 5 1 0 0 0 0
314 7 8 2 0 0 0 0
315 8 9 1 0 0 0 0
316 10 9 2 0 0 0 0
317 11 10 1 0 0 0 0
318 12 11 2 0 0 0 0
319 12 7 1 0 0 0 0
320 13 15 1 0 0 0 0
321 13 1 1 0 0 0 0
322 15 14 1 6 0 0 0
323 15 16 1 0 0 0 0
324 16 17 1 0 0 0 0
325 18 16 2 0 0 0 0
326 M END
327 > <MODEL>
328 5
329
330 > <REMARK>
331 VINA RESULT: -5.7 2.170 3.128
332 Name =
333 5 active torsions:
334 status: ('A' for Active; 'I' for Inactive)
335 1 A between atoms: C_1 and C_8
336 2 A between atoms: C_2 and C_13
337 3 A between atoms: C_8 and C_9
338 4 A between atoms: C_8 and O_18
339 5 A between atoms: C_10 and O_18
340 x y z vdW Elec q Type
341 _______ _______ _______ _____ _____ ______ ____
342
343 > <TORSDO>
344 F 4
345
346 > <SCORE>
347 -5.7
348
349 > <RMSD_LB>
350 2.170
351
352 > <RMSD_UB>
353 3.128
354
355 $$$$
356 =
357 OpenBabel06141912503D
358
359 18 19 0 0 1 0 0 0 0 0999 V2000
360 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
361 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
362 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
363 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
364 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
365 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
366 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
367 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
368 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
369 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
370 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
371 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
372 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
373 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
374 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 0 0 0 0
375 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
376 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
377 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
378 1 13 1 0 0 0 0
379 1 2 2 0 0 0 0
380 3 2 1 0 0 0 0
381 4 3 2 0 0 0 0
382 5 6 2 0 0 0 0
383 5 4 1 0 0 0 0
384 6 1 1 0 0 0 0
385 7 8 1 0 0 0 0
386 7 4 1 0 0 0 0
387 9 8 2 0 0 0 0
388 10 9 1 0 0 0 0
389 11 10 2 0 0 0 0
390 11 12 1 0 0 0 0
391 12 7 2 0 0 0 0
392 15 14 1 6 0 0 0
393 15 13 1 0 0 0 0
394 16 18 1 0 0 0 0
395 16 15 1 0 0 0 0
396 17 16 2 0 0 0 0
397 M END
398 > <MODEL>
399 6
400
401 > <REMARK>
402 VINA RESULT: -5.6 1.269 1.698
403 Name =
404 5 active torsions:
405 status: ('A' for Active; 'I' for Inactive)
406 1 A between atoms: C_1 and C_8
407 2 A between atoms: C_2 and C_13
408 3 A between atoms: C_8 and C_9
409 4 A between atoms: C_8 and O_18
410 5 A between atoms: C_10 and O_18
411 x y z vdW Elec q Type
412 _______ _______ _______ _____ _____ ______ ____
413
414 > <TORSDO>
415 F 4
416
417 > <SCORE>
418 -5.6
419
420 > <RMSD_LB>
421 1.269
422
423 > <RMSD_UB>
424 1.698
425
426 $$$$
427 =
428 OpenBabel06141912503D
429
430 18 19 0 0 1 0 0 0 0 0999 V2000
431 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
432 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
433 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
434 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
435 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
436 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
437 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
438 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
439 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
440 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
441 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
442 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
443 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
444 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
445 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 0 0 0 0
446 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
447 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
448 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
449 1 13 1 0 0 0 0
450 1 6 2 0 0 0 0
451 2 1 1 0 0 0 0
452 3 2 2 0 0 0 0
453 3 4 1 0 0 0 0
454 4 5 2 0 0 0 0
455 5 6 1 0 0 0 0
456 7 4 1 0 0 0 0
457 7 12 2 0 0 0 0
458 8 7 1 0 0 0 0
459 9 8 2 0 0 0 0
460 9 10 1 0 0 0 0
461 10 11 2 0 0 0 0
462 11 12 1 0 0 0 0
463 15 14 1 1 0 0 0
464 15 16 1 0 0 0 0
465 15 13 1 0 0 0 0
466 16 18 1 0 0 0 0
467 17 16 2 0 0 0 0
468 M END
469 > <MODEL>
470 7
471
472 > <REMARK>
473 VINA RESULT: -5.6 1.766 2.728
474 Name =
475 5 active torsions:
476 status: ('A' for Active; 'I' for Inactive)
477 1 A between atoms: C_1 and C_8
478 2 A between atoms: C_2 and C_13
479 3 A between atoms: C_8 and C_9
480 4 A between atoms: C_8 and O_18
481 5 A between atoms: C_10 and O_18
482 x y z vdW Elec q Type
483 _______ _______ _______ _____ _____ ______ ____
484
485 > <TORSDO>
486 F 4
487
488 > <SCORE>
489 -5.6
490
491 > <RMSD_LB>
492 1.766
493
494 > <RMSD_UB>
495 2.728
496
497 $$$$
498 =
499 OpenBabel06141912503D
500
501 18 19 0 0 1 0 0 0 0 0999 V2000
502 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
503 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
504 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
505 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
506 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
507 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
508 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
509 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
510 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
511 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
512 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
513 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
514 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
515 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
516 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
517 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
518 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 0 0 0 0
519 28.8370 -44.2960 72.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
520 1 2 2 0 0 0 0
521 2 3 1 0 0 0 0
522 4 7 1 0 0 0 0
523 4 3 2 0 0 0 0
524 5 4 1 0 0 0 0
525 6 5 2 0 0 0 0
526 6 1 1 0 0 0 0
527 7 12 2 0 0 0 0
528 8 9 2 0 0 0 0
529 8 7 1 0 0 0 0
530 9 10 1 0 0 0 0
531 10 11 2 0 0 0 0
532 12 11 1 0 0 0 0
533 13 1 1 0 0 0 0
534 15 13 1 0 0 0 0
535 15 14 1 1 0 0 0
536 16 15 1 0 0 0 0
537 17 16 2 0 0 0 0
538 18 16 1 0 0 0 0
539 M END
540 > <MODEL>
541 8
542
543 > <REMARK>
544 VINA RESULT: -5.5 3.099 6.864
545 Name =
546 5 active torsions:
547 status: ('A' for Active; 'I' for Inactive)
548 1 A between atoms: C_1 and C_8
549 2 A between atoms: C_2 and C_13
550 3 A between atoms: C_8 and C_9
551 4 A between atoms: C_8 and O_18
552 5 A between atoms: C_10 and O_18
553 x y z vdW Elec q Type
554 _______ _______ _______ _____ _____ ______ ____
555
556 > <TORSDO>
557 F 4
558
559 > <SCORE>
560 -5.5
561
562 > <RMSD_LB>
563 3.099
564
565 > <RMSD_UB>
566 6.864
567
568 $$$$
569 =
570 OpenBabel06141912503D
571
572 18 19 0 0 1 0 0 0 0 0999 V2000
573 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
574 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
575 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
576 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
577 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
578 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
579 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
580 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
581 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
582 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
583 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
584 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
585 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0
586 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
587 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
588 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
589 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
590 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
591 1 2 2 0 0 0 0
592 1 6 1 0 0 0 0
593 2 3 1 0 0 0 0
594 3 4 2 0 0 0 0
595 4 7 1 0 0 0 0
596 5 4 1 0 0 0 0
597 6 5 2 0 0 0 0
598 7 8 2 0 0 0 0
599 7 12 1 0 0 0 0
600 8 9 1 0 0 0 0
601 9 10 2 0 0 0 0
602 11 10 1 0 0 0 0
603 12 11 2 0 0 0 0
604 13 1 1 0 0 0 0
605 15 14 1 6 0 0 0
606 15 13 1 0 0 0 0
607 16 15 1 0 0 0 0
608 16 17 1 0 0 0 0
609 18 16 2 0 0 0 0
610 M END
611 > <MODEL>
612 9
613
614 > <REMARK>
615 VINA RESULT: -5.1 4.152 6.861
616 Name =
617 5 active torsions:
618 status: ('A' for Active; 'I' for Inactive)
619 1 A between atoms: C_1 and C_8
620 2 A between atoms: C_2 and C_13
621 3 A between atoms: C_8 and C_9
622 4 A between atoms: C_8 and O_18
623 5 A between atoms: C_10 and O_18
624 x y z vdW Elec q Type
625 _______ _______ _______ _____ _____ ______ ____
626
627 > <TORSDO>
628 F 4
629
630 > <SCORE>
631 -5.1
632
633 > <RMSD_LB>
634 4.152
635
636 > <RMSD_UB>
637 6.861
638
639 $$$$
640 =
641 OpenBabel06141912503D
642
643 18 19 0 0 1 0 0 0 0 0999 V2000
644 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
645 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
646 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
647 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
648 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
649 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
650 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
651 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
652 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
653 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
654 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
655 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
656 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
657 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
658 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
659 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
660 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
661 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
662 1 6 2 0 0 0 0
663 1 2 1 0 0 0 0
664 2 3 2 0 0 0 0
665 3 4 1 0 0 0 0
666 4 7 1 0 0 0 0
667 5 4 2 0 0 0 0
668 6 5 1 0 0 0 0
669 7 8 2 0 0 0 0
670 7 12 1 0 0 0 0
671 8 9 1 0 0 0 0
672 9 10 2 0 0 0 0
673 11 10 1 0 0 0 0
674 12 11 2 0 0 0 0
675 13 15 1 0 0 0 0
676 13 1 1 0 0 0 0
677 15 14 1 6 0 0 0
678 16 15 1 0 0 0 0
679 17 16 1 0 0 0 0
680 18 16 2 0 0 0 0
681 M END
682 > <MODEL>
683 10
684
685 > <REMARK>
686 VINA RESULT: -5.1 4.978 7.604
687 Name =
688 5 active torsions:
689 status: ('A' for Active; 'I' for Inactive)
690 1 A between atoms: C_1 and C_8
691 2 A between atoms: C_2 and C_13
692 3 A between atoms: C_8 and C_9
693 4 A between atoms: C_8 and O_18
694 5 A between atoms: C_10 and O_18
695 x y z vdW Elec q Type
696 _______ _______ _______ _____ _____ ______ ____
697
698 > <TORSDO>
699 F 4
700
701 > <SCORE>
702 -5.1
703
704 > <RMSD_LB>
705 4.978
706
707 > <RMSD_UB>
708 7.604
709
710 $$$$
711 =
712 OpenBabel06141912503D
713
714 18 19 0 0 1 0 0 0 0 0999 V2000
715 30.7530 -45.6220 71.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
716 30.8390 -46.5690 72.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
717 31.7610 -46.4010 73.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
718 32.6180 -45.2940 73.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
719 32.5080 -44.3590 72.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
720 31.5900 -44.5090 71.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
721 33.6130 -45.1080 74.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
722 34.9480 -45.4990 74.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
723 35.8670 -45.3150 75.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
724 35.4790 -44.7320 76.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
725 34.1620 -44.3370 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
726 33.2420 -44.5210 75.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
727 29.8340 -45.8040 69.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
728 27.8660 -46.8520 69.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
729 28.4710 -46.0240 70.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
730 27.8150 -44.6590 70.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
731 27.6950 -43.9320 69.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
732 27.4570 -44.3570 71.6780 O 0 0 0 0 0 0 0 0 0 0 0 0
733 1 6 2 0 0 0 0
734 1 2 1 0 0 0 0
735 2 3 2 0 0 0 0
736 3 4 1 0 0 0 0
737 4 7 1 0 0 0 0
738 5 4 2 0 0 0 0
739 6 5 1 0 0 0 0
740 7 12 1 0 0 0 0
741 8 7 2 0 0 0 0
742 8 9 1 0 0 0 0
743 9 10 2 0 0 0 0
744 10 11 1 0 0 0 0
745 12 11 2 0 0 0 0
746 13 15 1 0 0 0 0
747 13 1 1 0 0 0 0
748 15 14 1 6 0 0 0
749 15 16 1 0 0 0 0
750 16 18 1 0 0 0 0
751 17 16 2 0 0 0 0
752 M END
753 > <MODEL>
754 11
755
756 > <REMARK>
757 VINA RESULT: -5.0 4.195 7.549
758 Name =
759 5 active torsions:
760 status: ('A' for Active; 'I' for Inactive)
761 1 A between atoms: C_1 and C_8
762 2 A between atoms: C_2 and C_13
763 3 A between atoms: C_8 and C_9
764 4 A between atoms: C_8 and O_18
765 5 A between atoms: C_10 and O_18
766 x y z vdW Elec q Type
767 _______ _______ _______ _____ _____ ______ ____
768
769 > <TORSDO>
770 F 4
771
772 > <SCORE>
773 -5.0
774
775 > <RMSD_LB>
776 4.195
777
778 > <RMSD_UB>
779 7.549
780
781 $$$$
782 =
783 OpenBabel06141912503D
784
785 18 19 0 0 1 0 0 0 0 0999 V2000
786 29.7540 -45.2580 71.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
787 30.3150 -46.4180 71.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
788 31.3850 -46.3270 72.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
789 31.9230 -45.0870 73.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
790 31.3370 -43.9390 72.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
791 30.2650 -44.0100 71.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
792 33.0750 -44.9820 74.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
793 32.9270 -44.4340 75.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
794 34.0070 -44.3480 76.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
795 35.2510 -44.8130 75.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
796 35.4210 -45.3590 74.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
797 34.3430 -45.4460 73.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
798 28.6930 -45.3640 70.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
799 28.4780 -44.2570 68.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
800 28.9620 -45.5250 69.0820 C 0 0 2 0 0 0 0 0 0 0 0 0
801 28.2480 -46.7920 68.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
802 28.5250 -47.8590 69.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
803 27.4460 -46.6720 67.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
804 1 6 2 0 0 0 0
805 1 2 1 0 0 0 0
806 2 3 2 0 0 0 0
807 3 4 1 0 0 0 0
808 4 7 1 0 0 0 0
809 5 4 2 0 0 0 0
810 6 5 1 0 0 0 0
811 7 8 1 0 0 0 0
812 8 9 2 0 0 0 0
813 10 9 1 0 0 0 0
814 11 10 2 0 0 0 0
815 12 7 2 0 0 0 0
816 12 11 1 0 0 0 0
817 13 1 1 0 0 0 0
818 15 14 1 6 0 0 0
819 15 13 1 0 0 0 0
820 16 15 1 0 0 0 0
821 16 17 1 0 0 0 0
822 18 16 2 0 0 0 0
823 M END
824 > <MODEL>
825 12
826
827 > <REMARK>
828 VINA RESULT: -5.0 4.679 7.828
829 Name =
830 5 active torsions:
831 status: ('A' for Active; 'I' for Inactive)
832 1 A between atoms: C_1 and C_8
833 2 A between atoms: C_2 and C_13
834 3 A between atoms: C_8 and C_9
835 4 A between atoms: C_8 and O_18
836 5 A between atoms: C_10 and O_18
837 x y z vdW Elec q Type
838 _______ _______ _______ _____ _____ ______ ____
839
840 > <TORSDO>
841 F 4
842
843 > <SCORE>
844 -5.0
845
846 > <RMSD_LB>
847 4.679
848
849 > <RMSD_UB>
850 7.828
851
852 $$$$
853 =
854 OpenBabel06141912503D
855
856 18 19 0 0 1 0 0 0 0 0999 V2000
857 36.3320 -43.5500 75.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
858 35.3870 -44.0640 76.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
859 34.8760 -43.2580 77.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
860 35.2910 -41.9290 78.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
861 36.2440 -41.4420 77.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
862 36.7640 -42.2320 76.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
863 34.7470 -41.0570 79.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
864 35.5670 -40.1750 79.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
865 35.0450 -39.3640 80.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
866 33.7000 -39.4080 81.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
867 32.8690 -40.2750 80.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
868 33.3880 -41.0870 79.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
869 36.8330 -44.3630 75.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
870 37.8770 -44.0930 72.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
871 38.0820 -44.0270 74.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
872 39.1230 -45.0100 74.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
873 39.9870 -44.5730 75.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
874 39.0490 -46.1850 74.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
875 1 6 2 0 0 0 0
876 1 2 1 0 0 0 0
877 2 3 2 0 0 0 0
878 3 4 1 0 0 0 0
879 4 7 1 0 0 0 0
880 5 4 2 0 0 0 0
881 6 5 1 0 0 0 0
882 7 12 2 0 0 0 0
883 7 8 1 0 0 0 0
884 8 9 2 0 0 0 0
885 9 10 1 0 0 0 0
886 11 10 2 0 0 0 0
887 12 11 1 0 0 0 0
888 13 1 1 0 0 0 0
889 15 14 1 6 0 0 0
890 15 16 1 0 0 0 0
891 15 13 1 0 0 0 0
892 16 17 1 0 0 0 0
893 18 16 2 0 0 0 0
894 M END
895 > <MODEL>
896 13
897
898 > <REMARK>
899 VINA RESULT: -5.0 4.649 6.724
900 Name =
901 5 active torsions:
902 status: ('A' for Active; 'I' for Inactive)
903 1 A between atoms: C_1 and C_8
904 2 A between atoms: C_2 and C_13
905 3 A between atoms: C_8 and C_9
906 4 A between atoms: C_8 and O_18
907 5 A between atoms: C_10 and O_18
908 x y z vdW Elec q Type
909 _______ _______ _______ _____ _____ ______ ____
910
911 > <TORSDO>
912 F 4
913
914 > <SCORE>
915 -5.0
916
917 > <RMSD_LB>
918 4.649
919
920 > <RMSD_UB>
921 6.724
922
923 $$$$
924 =
925 OpenBabel06141912503D
926
927 18 19 0 0 1 0 0 0 0 0999 V2000
928 34.8510 -43.5880 77.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
929 33.5650 -43.1310 77.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
930 32.9960 -42.1410 77.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
931 33.6870 -41.5850 79.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
932 34.9780 -42.0670 79.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
933 35.5640 -43.0540 78.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
934 33.0800 -40.5210 79.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
935 33.8520 -39.7670 80.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
936 33.2750 -38.7750 81.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
937 31.9240 -38.5070 81.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
938 31.1390 -39.2420 80.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
939 31.7130 -40.2350 79.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
940 35.4020 -44.5740 76.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
941 35.6680 -45.6050 74.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
942 35.6890 -44.2800 75.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
943 37.0370 -43.5650 75.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
944 38.0600 -44.2440 75.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
945 37.0200 -42.3420 75.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
946 1 6 1 0 0 0 0
947 2 1 2 0 0 0 0
948 2 3 1 0 0 0 0
949 3 4 2 0 0 0 0
950 4 5 1 0 0 0 0
951 4 7 1 0 0 0 0
952 6 5 2 0 0 0 0
953 7 8 1 0 0 0 0
954 8 9 2 0 0 0 0
955 10 9 1 0 0 0 0
956 11 10 2 0 0 0 0
957 12 7 2 0 0 0 0
958 12 11 1 0 0 0 0
959 13 1 1 0 0 0 0
960 15 14 1 6 0 0 0
961 15 13 1 0 0 0 0
962 16 15 1 0 0 0 0
963 16 17 1 0 0 0 0
964 18 16 2 0 0 0 0
965 M END
966 > <MODEL>
967 14
968
969 > <REMARK>
970 VINA RESULT: -4.9 4.537 6.848
971 Name =
972 5 active torsions:
973 status: ('A' for Active; 'I' for Inactive)
974 1 A between atoms: C_1 and C_8
975 2 A between atoms: C_2 and C_13
976 3 A between atoms: C_8 and C_9
977 4 A between atoms: C_8 and O_18
978 5 A between atoms: C_10 and O_18
979 x y z vdW Elec q Type
980 _______ _______ _______ _____ _____ ______ ____
981
982 > <TORSDO>
983 F 4
984
985 > <SCORE>
986 -4.9
987
988 > <RMSD_LB>
989 4.537
990
991 > <RMSD_UB>
992 6.848
993
994 $$$$
995 =
996 OpenBabel06141912503D
997
998 18 19 0 0 1 0 0 0 0 0999 V2000
999 32.7590 -43.8790 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
1000 31.8540 -42.9310 76.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
1001 32.2580 -42.0120 77.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
1002 33.5630 -42.0150 78.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
1003 34.4480 -42.9820 77.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1004 34.0640 -43.9070 76.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
1005 34.0030 -41.0300 79.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
1006 33.0900 -40.4290 80.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1007 33.5140 -39.5170 81.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1008 34.8510 -39.1930 81.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
1009 35.7720 -39.7760 80.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
1010 35.3520 -40.6870 79.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
1011 32.3430 -44.7870 75.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
1012 30.5790 -44.5930 73.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
1013 32.0560 -44.3220 74.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
1014 32.9870 -45.0520 73.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1015 33.1890 -44.5350 71.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
1016 33.4720 -46.1310 73.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
1017 1 2 2 0 0 0 0
1018 1 6 1 0 0 0 0
1019 2 3 1 0 0 0 0
1020 3 4 2 0 0 0 0
1021 4 7 1 0 0 0 0
1022 5 4 1 0 0 0 0
1023 6 5 2 0 0 0 0
1024 7 12 2 0 0 0 0
1025 7 8 1 0 0 0 0
1026 8 9 2 0 0 0 0
1027 9 10 1 0 0 0 0
1028 11 10 2 0 0 0 0
1029 12 11 1 0 0 0 0
1030 13 1 1 0 0 0 0
1031 15 14 1 6 0 0 0
1032 15 13 1 0 0 0 0
1033 16 18 1 0 0 0 0
1034 16 15 1 0 0 0 0
1035 17 16 2 0 0 0 0
1036 M END
1037 > <MODEL>
1038 15
1039
1040 > <REMARK>
1041 VINA RESULT: -4.9 4.260 7.379
1042 Name =
1043 5 active torsions:
1044 status: ('A' for Active; 'I' for Inactive)
1045 1 A between atoms: C_1 and C_8
1046 2 A between atoms: C_2 and C_13
1047 3 A between atoms: C_8 and C_9
1048 4 A between atoms: C_8 and O_18
1049 5 A between atoms: C_10 and O_18
1050 x y z vdW Elec q Type
1051 _______ _______ _______ _____ _____ ______ ____
1052
1053 > <TORSDO>
1054 F 4
1055
1056 > <SCORE>
1057 -4.9
1058
1059 > <RMSD_LB>
1060 4.260
1061
1062 > <RMSD_UB>
1063 7.379
1064
1065 $$$$
1066 =
1067 OpenBabel06141912503D
1068
1069 18 19 0 0 1 0 0 0 0 0999 V2000
1070 35.7560 -43.9150 76.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1071 36.5340 -42.7890 76.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
1072 36.1460 -41.8970 77.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
1073 34.9780 -42.1010 78.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
1074 34.2150 -43.2420 77.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1075 34.5900 -44.1460 76.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
1076 34.5530 -41.1450 79.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
1077 35.4760 -40.3190 79.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
1078 35.0660 -39.4280 80.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
1079 33.7340 -39.3350 81.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
1080 32.8030 -40.1430 80.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
1081 33.2090 -41.0350 79.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
1082 36.1530 -44.7900 75.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
1083 37.6480 -44.3010 73.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
1084 37.5310 -44.8500 74.7190 C 0 0 2 0 0 0 0 0 0 0 0 0
1085 37.9810 -46.3020 74.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
1086 38.9270 -46.6870 74.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
1087 37.3550 -47.0110 75.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
1088 1 2 2 0 0 0 0
1089 1 6 1 0 0 0 0
1090 2 3 1 0 0 0 0
1091 3 4 2 0 0 0 0
1092 4 7 1 0 0 0 0
1093 5 4 1 0 0 0 0
1094 6 5 2 0 0 0 0
1095 7 12 2 0 0 0 0
1096 7 8 1 0 0 0 0
1097 8 9 2 0 0 0 0
1098 9 10 1 0 0 0 0
1099 11 10 2 0 0 0 0
1100 12 11 1 0 0 0 0
1101 13 1 1 0 0 0 0
1102 15 14 1 6 0 0 0
1103 15 16 1 0 0 0 0
1104 15 13 1 0 0 0 0
1105 16 18 1 0 0 0 0
1106 17 16 2 0 0 0 0
1107 M END
1108 > <MODEL>
1109 16
1110
1111 > <REMARK>
1112 VINA RESULT: -4.8 4.248 6.765
1113 Name =
1114 5 active torsions:
1115 status: ('A' for Active; 'I' for Inactive)
1116 1 A between atoms: C_1 and C_8
1117 2 A between atoms: C_2 and C_13
1118 3 A between atoms: C_8 and C_9
1119 4 A between atoms: C_8 and O_18
1120 5 A between atoms: C_10 and O_18
1121 x y z vdW Elec q Type
1122 _______ _______ _______ _____ _____ ______ ____
1123
1124 > <TORSDO>
1125 F 4
1126
1127 > <SCORE>
1128 -4.8
1129
1130 > <RMSD_LB>
1131 4.248
1132
1133 > <RMSD_UB>
1134 6.765
1135
1136 $$$$
1137 =
1138 OpenBabel06141912503D
1139
1140 18 19 0 0 1 0 0 0 0 0999 V2000
1141 39.5930 -41.9980 71.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 38.5480 -42.8420 70.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
1143 37.9580 -43.6680 71.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
1144 38.3930 -43.6770 73.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1145 39.4470 -42.8180 73.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 40.0470 -41.9830 72.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
1147 37.7640 -44.5640 74.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
1148 38.2240 -45.8670 74.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
1149 37.6320 -46.6810 75.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
1150 36.5810 -46.2140 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1151 36.1090 -44.9270 75.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
1152 36.6970 -44.1110 74.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
1153 40.1710 -41.1860 70.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
1154 42.3040 -41.7100 69.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
1155 40.8070 -41.7890 69.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
1156 40.3510 -41.0400 67.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
1157 41.0740 -40.1130 67.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
1158 39.2710 -41.3970 67.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
1159 1 6 1 0 0 0 0
1160 2 1 2 0 0 0 0
1161 2 3 1 0 0 0 0
1162 3 4 2 0 0 0 0
1163 4 5 1 0 0 0 0
1164 4 7 1 0 0 0 0
1165 6 5 2 0 0 0 0
1166 7 8 2 0 0 0 0
1167 7 12 1 0 0 0 0
1168 8 9 1 0 0 0 0
1169 9 10 2 0 0 0 0
1170 11 10 1 0 0 0 0
1171 12 11 2 0 0 0 0
1172 13 1 1 0 0 0 0
1173 15 14 1 1 0 0 0
1174 15 13 1 0 0 0 0
1175 16 15 1 0 0 0 0
1176 17 16 1 0 0 0 0
1177 18 16 2 0 0 0 0
1178 M END
1179 > <MODEL>
1180 17
1181
1182 > <REMARK>
1183 VINA RESULT: -4.7 5.175 7.515
1184 Name =
1185 5 active torsions:
1186 status: ('A' for Active; 'I' for Inactive)
1187 1 A between atoms: C_1 and C_8
1188 2 A between atoms: C_2 and C_13
1189 3 A between atoms: C_8 and C_9
1190 4 A between atoms: C_8 and O_18
1191 5 A between atoms: C_10 and O_18
1192 x y z vdW Elec q Type
1193 _______ _______ _______ _____ _____ ______ ____
1194
1195 > <TORSDO>
1196 F 4
1197
1198 > <SCORE>
1199 -4.7
1200
1201 > <RMSD_LB>
1202 5.175
1203
1204 > <RMSD_UB>
1205 7.515
1206
1207 $$$$
1208 =
1209 OpenBabel06141912503D
1210
1211 18 19 0 0 1 0 0 0 0 0999 V2000
1212 32.7270 -43.2690 77.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
1213 33.8890 -42.8910 77.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1214 35.1190 -43.3650 77.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
1215 35.2240 -44.2240 76.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1216 34.0370 -44.5870 75.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1217 32.7980 -44.1210 75.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
1218 36.5440 -44.7390 75.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
1219 36.6830 -46.0300 75.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1220 37.9190 -46.4950 74.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
1221 39.0340 -45.6840 74.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
1222 38.9190 -44.4010 75.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
1223 37.6860 -43.9340 75.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
1224 31.5120 -42.7920 77.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
1225 30.6300 -41.7900 79.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
1226 31.4760 -41.5570 78.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
1227 30.9100 -40.5010 77.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
1228 31.4240 -39.3660 77.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
1229 29.9550 -40.8450 76.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
1230 1 13 1 0 0 0 0
1231 1 2 2 0 0 0 0
1232 3 2 1 0 0 0 0
1233 4 3 2 0 0 0 0
1234 5 6 2 0 0 0 0
1235 5 4 1 0 0 0 0
1236 6 1 1 0 0 0 0
1237 7 12 1 0 0 0 0
1238 7 4 1 0 0 0 0
1239 8 7 2 0 0 0 0
1240 9 10 2 0 0 0 0
1241 9 8 1 0 0 0 0
1242 10 11 1 0 0 0 0
1243 11 12 2 0 0 0 0
1244 13 15 1 0 0 0 0
1245 15 14 1 1 0 0 0
1246 16 17 1 0 0 0 0
1247 16 15 1 0 0 0 0
1248 18 16 2 0 0 0 0
1249 M END
1250 > <MODEL>
1251 18
1252
1253 > <REMARK>
1254 VINA RESULT: -4.5 3.887 6.713
1255 Name =
1256 5 active torsions:
1257 status: ('A' for Active; 'I' for Inactive)
1258 1 A between atoms: C_1 and C_8
1259 2 A between atoms: C_2 and C_13
1260 3 A between atoms: C_8 and C_9
1261 4 A between atoms: C_8 and O_18
1262 5 A between atoms: C_10 and O_18
1263 x y z vdW Elec q Type
1264 _______ _______ _______ _____ _____ ______ ____
1265
1266 > <TORSDO>
1267 F 4
1268
1269 > <SCORE>
1270 -4.5
1271
1272 > <RMSD_LB>
1273 3.887
1274
1275 > <RMSD_UB>
1276 6.713
1277
1278 $$$$
1279 =
1280 OpenBabel06141912503D
1281
1282 18 19 0 0 1 0 0 0 0 0999 V2000
1283 35.3340 -44.2400 76.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 35.2230 -43.3330 77.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
1285 33.9890 -42.7820 77.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
1286 32.8400 -43.1150 77.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 32.9850 -44.0280 76.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 34.2100 -44.5930 75.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
1289 31.5090 -42.5240 77.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 31.2420 -41.9720 78.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 30.0000 -41.4190 78.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 29.0050 -41.3960 77.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
1293 29.2470 -41.9370 76.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
1294 30.4880 -42.4910 76.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
1295 36.5680 -44.7780 76.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
1296 38.0030 -45.7500 74.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 37.1210 -44.5510 74.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
1298 37.8730 -43.2240 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
1299 37.2700 -42.2030 74.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
1300 39.0500 -43.2560 75.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
1301 1 2 2 0 0 0 0
1302 2 3 1 0 0 0 0
1303 4 7 1 0 0 0 0
1304 4 3 2 0 0 0 0
1305 5 4 1 0 0 0 0
1306 6 5 2 0 0 0 0
1307 6 1 1 0 0 0 0
1308 7 8 2 0 0 0 0
1309 8 9 1 0 0 0 0
1310 10 9 2 0 0 0 0
1311 11 10 1 0 0 0 0
1312 12 11 2 0 0 0 0
1313 12 7 1 0 0 0 0
1314 13 1 1 0 0 0 0
1315 15 14 1 1 0 0 0
1316 15 16 1 0 0 0 0
1317 15 13 1 0 0 0 0
1318 16 18 1 0 0 0 0
1319 17 16 2 0 0 0 0
1320 M END
1321 > <MODEL>
1322 19
1323
1324 > <REMARK>
1325 VINA RESULT: -4.4 3.044 4.158
1326 Name =
1327 5 active torsions:
1328 status: ('A' for Active; 'I' for Inactive)
1329 1 A between atoms: C_1 and C_8
1330 2 A between atoms: C_2 and C_13
1331 3 A between atoms: C_8 and C_9
1332 4 A between atoms: C_8 and O_18
1333 5 A between atoms: C_10 and O_18
1334 x y z vdW Elec q Type
1335 _______ _______ _______ _____ _____ ______ ____
1336
1337 > <TORSDO>
1338 F 4
1339
1340 > <SCORE>
1341 -4.4
1342
1343 > <RMSD_LB>
1344 3.044
1345
1346 > <RMSD_UB>
1347 4.158
1348
1349 $$$$
1350 =
1351 OpenBabel06141912503D
1352
1353 18 19 0 0 1 0 0 0 0 0999 V2000
1354 32.5500 -43.5500 76.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
1355 33.6520 -43.1880 77.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
1356 34.9240 -43.5810 77.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1357 35.1310 -44.3420 75.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
1358 34.0020 -44.6910 75.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
1359 32.7230 -44.3040 75.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
1360 36.4970 -44.7690 75.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
1361 37.5820 -43.8860 75.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
1362 38.8510 -44.2990 75.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
1363 39.0680 -45.5970 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1364 38.0080 -46.4890 74.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
1365 36.7380 -46.0790 75.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
1366 31.2920 -43.1540 77.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
1367 30.7500 -40.8560 77.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
1368 30.6100 -42.1680 76.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
1369 29.1670 -42.6320 76.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
1370 28.9380 -43.8550 76.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
1371 28.3130 -41.7520 75.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
1372 1 13 1 0 0 0 0
1373 1 2 2 0 0 0 0
1374 3 2 1 0 0 0 0
1375 4 3 2 0 0 0 0
1376 5 6 2 0 0 0 0
1377 5 4 1 0 0 0 0
1378 6 1 1 0 0 0 0
1379 7 8 1 0 0 0 0
1380 7 4 1 0 0 0 0
1381 9 8 2 0 0 0 0
1382 10 9 1 0 0 0 0
1383 11 10 2 0 0 0 0
1384 11 12 1 0 0 0 0
1385 12 7 2 0 0 0 0
1386 15 14 1 1 0 0 0
1387 15 13 1 0 0 0 0
1388 16 17 1 0 0 0 0
1389 16 15 1 0 0 0 0
1390 18 16 2 0 0 0 0
1391 M END
1392 > <MODEL>
1393 20
1394
1395 > <REMARK>
1396 VINA RESULT: -4.4 3.679 6.880
1397 Name =
1398 5 active torsions:
1399 status: ('A' for Active; 'I' for Inactive)
1400 1 A between atoms: C_1 and C_8
1401 2 A between atoms: C_2 and C_13
1402 3 A between atoms: C_8 and C_9
1403 4 A between atoms: C_8 and O_18
1404 5 A between atoms: C_10 and O_18
1405 x y z vdW Elec q Type
1406 _______ _______ _______ _____ _____ ______ ____
1407
1408 > <TORSDO>
1409 F 4
1410
1411 > <SCORE>
1412 -4.4
1413
1414 > <RMSD_LB>
1415 3.679
1416
1417 > <RMSD_UB>
1418 6.880
1419
1420 $$$$