Mercurial > repos > bgruening > autodock_vina

comparison test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf @ 6:0ae768a0e5c0 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
author bgruening
date Wed, 19 Jun 2019 06:43:41 -0400
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5:c410ffcabf9d 6:0ae768a0e5c0
1 ./output1.dat
2 OpenBabel06171915303D
3
4 23 23 0 0 0 0 0 0 0 0999 V2000
5 66.9030 73.3450 36.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
6 66.8190 73.2170 37.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
7 66.0490 72.3370 37.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
8 66.2290 70.9500 37.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
9 67.2070 70.4140 38.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
10 68.5140 70.1440 38.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
11 69.2150 70.3400 37.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
12 69.3810 69.5970 39.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
13 68.7730 69.8280 40.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
14 69.3750 71.0120 41.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
15 68.7550 72.1570 41.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
16 67.3280 72.4970 41.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
17 69.4770 73.2270 42.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
18 67.5570 74.0540 38.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
19 66.9010 75.0480 38.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
20 67.6300 75.8170 39.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
21 68.9950 75.5990 39.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
22 69.6510 74.6060 39.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
23 68.9300 73.8240 38.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
24 67.0450 76.8040 40.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
25 67.5560 77.4980 40.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
26 69.7010 76.3670 40.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
27 69.2520 76.7930 41.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
28 1 2 2 0 0 0 0
29 2 3 1 0 0 0 0
30 2 14 1 0 0 0 0
31 4 3 1 0 0 0 0
32 4 5 1 0 0 0 0
33 6 5 2 0 0 0 0
34 6 8 1 0 0 0 0
35 7 6 1 0 0 0 0
36 8 9 1 0 0 0 0
37 9 10 1 0 0 0 0
38 10 11 2 0 0 0 0
39 11 13 1 0 0 0 0
40 12 11 1 0 0 0 0
41 14 19 2 0 0 0 0
42 14 15 1 0 0 0 0
43 15 16 2 0 0 0 0
44 16 17 1 0 0 0 0
45 16 20 1 0 0 0 0
46 17 22 1 0 0 0 0
47 18 17 2 0 0 0 0
48 19 18 1 0 0 0 0
49 20 21 1 0 0 0 0
50 22 23 1 0 0 0 0
51 M END
52 > <MODEL>
53 1
54
55 > <REMARK>
56 VINA RESULT: 0.0 0.000 0.000
57 9 active torsions:
58 status: ('A' for Active; 'I' for Inactive)
59 1 A between atoms: C_2 and O_3
60 2 A between atoms: C_2 and C_14
61 3 A between atoms: O_3 and C_4
62 4 A between atoms: C_4 and C_5
63 5 A between atoms: C_6 and C_8
64 6 A between atoms: C_8 and C_9
65 7 A between atoms: C_9 and C_10
66 8 A between atoms: C_16 and O_17
67 9 A between atoms: C_19 and O_20
68
69 > <TORSDO>
70 F 9
71
72 > <SCORE>
73 0.0
74
75 > <RMSD_LB>
76 0.000
77
78 > <RMSD_UB>
79 0.000
80
81 $$$$
82 ./output1.dat
83 OpenBabel06171915303D
84
85 23 23 0 0 0 0 0 0 0 0999 V2000
86 66.6610 72.1980 38.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
87 66.7310 71.5290 37.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
88 66.8850 70.1860 37.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
89 65.9100 69.3760 38.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
90 64.8700 69.0260 37.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
91 63.6420 69.5710 37.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
92 63.1050 70.6500 38.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
93 62.6920 69.1050 36.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
94 63.4080 68.3600 34.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
95 63.6580 69.2300 33.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
96 64.8520 69.6150 33.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
97 66.1830 69.2970 33.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
98 64.9420 70.4310 31.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
99 66.6870 72.0910 36.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
100 67.8460 72.1740 35.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
101 67.7620 72.7180 34.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
102 66.5410 73.1670 33.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
103 65.3840 73.0720 34.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
104 65.4530 72.5270 35.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
105 68.8600 72.8310 33.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
106 69.0010 73.5930 32.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
107 66.4750 73.7070 32.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
108 65.8740 74.4230 32.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
109 2 1 2 0 0 0 0
110 3 2 1 0 0 0 0
111 3 4 1 0 0 0 0
112 5 4 1 0 0 0 0
113 6 5 2 0 0 0 0
114 6 7 1 0 0 0 0
115 8 6 1 0 0 0 0
116 9 8 1 0 0 0 0
117 10 9 1 0 0 0 0
118 11 10 2 0 0 0 0
119 11 12 1 0 0 0 0
120 13 11 1 0 0 0 0
121 14 2 1 0 0 0 0
122 15 14 2 0 0 0 0
123 16 15 1 0 0 0 0
124 17 16 2 0 0 0 0
125 17 18 1 0 0 0 0
126 18 19 2 0 0 0 0
127 19 14 1 0 0 0 0
128 20 16 1 0 0 0 0
129 21 20 1 0 0 0 0
130 22 17 1 0 0 0 0
131 23 22 1 0 0 0 0
132 M END
133 > <MODEL>
134 2
135
136 > <REMARK>
137 VINA RESULT: 0.0 3.859 6.800
138 9 active torsions:
139 status: ('A' for Active; 'I' for Inactive)
140 1 A between atoms: C_2 and O_3
141 2 A between atoms: C_2 and C_14
142 3 A between atoms: O_3 and C_4
143 4 A between atoms: C_4 and C_5
144 5 A between atoms: C_6 and C_8
145 6 A between atoms: C_8 and C_9
146 7 A between atoms: C_9 and C_10
147 8 A between atoms: C_16 and O_17
148 9 A between atoms: C_19 and O_20
149
150 > <TORSDO>
151 F 9
152
153 > <SCORE>
154 0.0
155
156 > <RMSD_LB>
157 3.859
158
159 > <RMSD_UB>
160 6.800
161
162 $$$$
163 ./output1.dat
164 OpenBabel06171915303D
165
166 23 23 0 0 0 0 0 0 0 0999 V2000
167 68.0220 72.4500 43.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
168 68.9720 73.1050 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
169 70.1940 72.6470 42.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
170 70.2390 71.6670 41.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
171 70.4660 72.4070 40.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
172 69.5480 72.6890 39.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
173 68.1010 72.2810 39.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
174 69.9350 73.4490 37.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
175 71.2570 74.2120 38.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
176 71.0570 75.6780 38.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
177 71.4030 76.3470 39.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
178 71.9980 75.7140 40.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
179 71.2040 77.8380 39.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
180 68.9690 74.5850 42.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
181 69.6550 75.3910 43.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
182 69.6160 76.7710 43.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
183 68.9110 77.3480 42.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
184 68.2450 76.5600 41.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
185 68.2760 75.1710 41.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
186 70.2600 77.6070 44.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
187 71.1660 77.8610 44.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
188 68.8750 78.7060 42.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
189 69.3140 79.1230 41.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
190 2 1 2 0 0 0 0
191 3 2 1 0 0 0 0
192 4 3 1 0 0 0 0
193 5 4 1 0 0 0 0
194 6 7 1 0 0 0 0
195 6 5 2 0 0 0 0
196 8 9 1 0 0 0 0
197 8 6 1 0 0 0 0
198 9 10 1 0 0 0 0
199 10 11 2 0 0 0 0
200 11 13 1 0 0 0 0
201 11 12 1 0 0 0 0
202 14 2 1 0 0 0 0
203 14 15 2 0 0 0 0
204 16 15 1 0 0 0 0
205 16 20 1 0 0 0 0
206 17 16 2 0 0 0 0
207 18 19 2 0 0 0 0
208 18 17 1 0 0 0 0
209 19 14 1 0 0 0 0
210 21 20 1 0 0 0 0
211 22 17 1 0 0 0 0
212 23 22 1 0 0 0 0
213 M END
214 > <MODEL>
215 3
216
217 > <REMARK>
218 VINA RESULT: 0.0 2.967 4.947
219 9 active torsions:
220 status: ('A' for Active; 'I' for Inactive)
221 1 A between atoms: C_2 and O_3
222 2 A between atoms: C_2 and C_14
223 3 A between atoms: O_3 and C_4
224 4 A between atoms: C_4 and C_5
225 5 A between atoms: C_6 and C_8
226 6 A between atoms: C_8 and C_9
227 7 A between atoms: C_9 and C_10
228 8 A between atoms: C_16 and O_17
229 9 A between atoms: C_19 and O_20
230
231 > <TORSDO>
232 F 9
233
234 > <SCORE>
235 0.0
236
237 > <RMSD_LB>
238 2.967
239
240 > <RMSD_UB>
241 4.947
242
243 $$$$
244 ./output1.dat
245 OpenBabel06171915303D
246
247 23 23 0 0 0 0 0 0 0 0999 V2000
248 71.4790 65.4560 36.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
249 72.5640 65.6580 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
250 73.5360 66.4970 36.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
251 73.1780 67.8710 36.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
252 73.5500 68.5750 37.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
253 72.7150 68.9650 38.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
254 71.2250 68.7520 38.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
255 73.2450 69.6760 39.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
256 74.7530 69.4800 40.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
257 75.0750 68.4170 41.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
258 75.7010 67.2410 40.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
259 76.1340 66.7320 39.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
260 76.0190 66.3090 42.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
261 73.0470 64.9720 38.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
262 74.0250 63.9690 38.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
263 74.4390 63.3440 39.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
264 73.8960 63.7150 40.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
265 72.9420 64.7190 40.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
266 72.5160 65.3570 39.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
267 75.3850 62.3550 39.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
268 75.1760 61.4650 39.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
269 74.3070 63.0870 41.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
270 74.2380 63.5350 42.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
271 1 2 2 0 0 0 0
272 2 14 1 0 0 0 0
273 3 2 1 0 0 0 0
274 4 3 1 0 0 0 0
275 4 5 1 0 0 0 0
276 5 6 2 0 0 0 0
277 6 8 1 0 0 0 0
278 7 6 1 0 0 0 0
279 8 9 1 0 0 0 0
280 9 10 1 0 0 0 0
281 11 10 2 0 0 0 0
282 11 13 1 0 0 0 0
283 12 11 1 0 0 0 0
284 14 19 1 0 0 0 0
285 15 14 2 0 0 0 0
286 15 16 1 0 0 0 0
287 16 17 2 0 0 0 0
288 17 18 1 0 0 0 0
289 17 22 1 0 0 0 0
290 19 18 2 0 0 0 0
291 20 16 1 0 0 0 0
292 21 20 1 0 0 0 0
293 22 23 1 0 0 0 0
294 M END
295 > <MODEL>
296 4
297
298 > <REMARK>
299 VINA RESULT: 0.0 7.373 9.992
300 9 active torsions:
301 status: ('A' for Active; 'I' for Inactive)
302 1 A between atoms: C_2 and O_3
303 2 A between atoms: C_2 and C_14
304 3 A between atoms: O_3 and C_4
305 4 A between atoms: C_4 and C_5
306 5 A between atoms: C_6 and C_8
307 6 A between atoms: C_8 and C_9
308 7 A between atoms: C_9 and C_10
309 8 A between atoms: C_16 and O_17
310 9 A between atoms: C_19 and O_20
311
312 > <TORSDO>
313 F 9
314
315 > <SCORE>
316 0.0
317
318 > <RMSD_LB>
319 7.373
320
321 > <RMSD_UB>
322 9.992
323
324 $$$$
325 ./output1.dat
326 OpenBabel06171915303D
327
328 23 23 0 0 0 0 0 0 0 0999 V2000
329 64.8080 77.6860 27.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
330 64.7560 76.8540 28.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
331 65.2180 76.9730 29.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
332 64.7140 78.0650 30.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
333 63.5520 77.5380 30.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
334 62.2410 77.7290 30.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
335 61.7240 78.5380 29.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
336 61.1730 77.1290 31.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
337 61.7030 75.9850 32.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
338 61.3680 74.6240 31.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
339 62.2290 73.6890 31.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
340 63.7180 73.8740 31.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
341 61.7430 72.3370 30.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
342 64.1800 75.4950 27.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
343 65.0060 74.3640 27.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
344 64.4260 73.1130 27.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
345 63.0420 72.9820 27.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
346 62.2140 74.0910 27.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
347 62.7830 75.3550 27.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
348 65.1810 71.9760 27.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
349 65.6620 71.6310 28.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
350 62.4860 71.7470 27.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
351 62.4770 71.3480 26.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
352 1 2 2 0 0 0 0
353 2 3 1 0 0 0 0
354 3 4 1 0 0 0 0
355 4 5 1 0 0 0 0
356 6 5 2 0 0 0 0
357 6 8 1 0 0 0 0
358 7 6 1 0 0 0 0
359 8 9 1 0 0 0 0
360 10 9 1 0 0 0 0
361 11 10 2 0 0 0 0
362 12 11 1 0 0 0 0
363 13 11 1 0 0 0 0
364 14 2 1 0 0 0 0
365 15 14 2 0 0 0 0
366 16 15 1 0 0 0 0
367 17 16 2 0 0 0 0
368 17 18 1 0 0 0 0
369 18 19 2 0 0 0 0
370 19 14 1 0 0 0 0
371 20 16 1 0 0 0 0
372 20 21 1 0 0 0 0
373 22 17 1 0 0 0 0
374 23 22 1 0 0 0 0
375 M END
376 > <MODEL>
377 5
378
379 > <REMARK>
380 VINA RESULT: 0.0 10.065 12.509
381 9 active torsions:
382 status: ('A' for Active; 'I' for Inactive)
383 1 A between atoms: C_2 and O_3
384 2 A between atoms: C_2 and C_14
385 3 A between atoms: O_3 and C_4
386 4 A between atoms: C_4 and C_5
387 5 A between atoms: C_6 and C_8
388 6 A between atoms: C_8 and C_9
389 7 A between atoms: C_9 and C_10
390 8 A between atoms: C_16 and O_17
391 9 A between atoms: C_19 and O_20
392
393 > <TORSDO>
394 F 9
395
396 > <SCORE>
397 0.0
398
399 > <RMSD_LB>
400 10.065
401
402 > <RMSD_UB>
403 12.509
404
405 $$$$
406 ./output1.dat
407 OpenBabel06171915303D
408
409 23 23 0 0 0 0 0 0 0 0999 V2000
410 73.4100 72.4390 27.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
411 73.4050 73.3180 28.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
412 72.3260 73.9100 28.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
413 71.3880 73.0540 29.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
414 71.7640 73.0300 30.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
415 72.4100 72.0420 31.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
416 72.8630 70.7610 30.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
417 72.7190 72.1630 33.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
418 72.6520 73.6090 33.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
419 74.0110 74.2510 33.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
420 74.4850 75.3020 32.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
421 73.7460 75.9920 31.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
422 75.8470 75.8800 33.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
423 74.6310 73.9450 28.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
424 75.0160 75.2410 28.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
425 76.1750 75.7850 28.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
426 76.9420 75.0560 29.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
427 76.5610 73.7810 30.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
428 75.3970 73.2220 29.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
429 76.6040 77.0410 28.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
430 77.2290 77.1870 27.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
431 78.0840 75.6000 30.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
432 78.6600 75.0680 30.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
433 1 2 2 0 0 0 0
434 2 14 1 0 0 0 0
435 2 3 1 0 0 0 0
436 3 4 1 0 0 0 0
437 4 5 1 0 0 0 0
438 5 6 2 0 0 0 0
439 6 8 1 0 0 0 0
440 7 6 1 0 0 0 0
441 8 9 1 0 0 0 0
442 9 10 1 0 0 0 0
443 11 13 1 0 0 0 0
444 11 10 2 0 0 0 0
445 12 11 1 0 0 0 0
446 14 19 1 0 0 0 0
447 15 14 2 0 0 0 0
448 15 16 1 0 0 0 0
449 16 17 2 0 0 0 0
450 17 18 1 0 0 0 0
451 17 22 1 0 0 0 0
452 19 18 2 0 0 0 0
453 20 16 1 0 0 0 0
454 21 20 1 0 0 0 0
455 22 23 1 0 0 0 0
456 M END
457 > <MODEL>
458 6
459
460 > <REMARK>
461 VINA RESULT: 0.0 9.552 11.270
462 9 active torsions:
463 status: ('A' for Active; 'I' for Inactive)
464 1 A between atoms: C_2 and O_3
465 2 A between atoms: C_2 and C_14
466 3 A between atoms: O_3 and C_4
467 4 A between atoms: C_4 and C_5
468 5 A between atoms: C_6 and C_8
469 6 A between atoms: C_8 and C_9
470 7 A between atoms: C_9 and C_10
471 8 A between atoms: C_16 and O_17
472 9 A between atoms: C_19 and O_20
473
474 > <TORSDO>
475 F 9
476
477 > <SCORE>
478 0.0
479
480 > <RMSD_LB>
481 9.552
482
483 > <RMSD_UB>
484 11.270
485
486 $$$$
487 ./output1.dat
488 OpenBabel06171915303D
489
490 23 23 0 0 0 0 0 0 0 0999 V2000
491 69.0400 73.8920 32.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
492 70.1140 73.3740 33.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
493 71.2700 73.9950 33.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
494 71.2380 74.8510 34.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
495 71.6910 74.0270 35.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
496 70.9150 73.4900 36.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
497 69.4180 73.6460 36.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
498 71.5250 72.6770 37.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
499 72.9380 72.1750 37.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
500 72.9590 70.7360 36.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
501 73.3150 70.2610 35.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
502 73.6940 71.1170 34.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
503 73.3560 68.7800 35.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
504 70.3650 71.9110 32.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
505 71.0960 71.3410 31.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
506 71.2980 69.9670 31.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
507 70.7880 69.1670 32.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
508 70.0800 69.7220 33.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
509 69.8700 71.1020 33.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
510 71.9960 69.3540 30.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
511 72.2630 68.4450 30.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
512 70.9870 67.8170 32.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
513 70.5220 67.2550 33.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
514 1 2 2 0 0 0 0
515 2 3 1 0 0 0 0
516 3 4 1 0 0 0 0
517 4 5 1 0 0 0 0
518 5 6 2 0 0 0 0
519 6 7 1 0 0 0 0
520 6 8 1 0 0 0 0
521 9 8 1 0 0 0 0
522 10 9 1 0 0 0 0
523 11 10 2 0 0 0 0
524 12 11 1 0 0 0 0
525 13 11 1 0 0 0 0
526 14 2 1 0 0 0 0
527 14 19 2 0 0 0 0
528 15 14 1 0 0 0 0
529 16 15 2 0 0 0 0
530 16 17 1 0 0 0 0
531 17 18 2 0 0 0 0
532 18 19 1 0 0 0 0
533 20 21 1 0 0 0 0
534 20 16 1 0 0 0 0
535 22 17 1 0 0 0 0
536 22 23 1 0 0 0 0
537 M END
538 > <MODEL>
539 7
540
541 > <REMARK>
542 VINA RESULT: 0.0 4.758 7.761
543 9 active torsions:
544 status: ('A' for Active; 'I' for Inactive)
545 1 A between atoms: C_2 and O_3
546 2 A between atoms: C_2 and C_14
547 3 A between atoms: O_3 and C_4
548 4 A between atoms: C_4 and C_5
549 5 A between atoms: C_6 and C_8
550 6 A between atoms: C_8 and C_9
551 7 A between atoms: C_9 and C_10
552 8 A between atoms: C_16 and O_17
553 9 A between atoms: C_19 and O_20
554
555 > <TORSDO>
556 F 9
557
558 > <SCORE>
559 0.0
560
561 > <RMSD_LB>
562 4.758
563
564 > <RMSD_UB>
565 7.761
566
567 $$$$
568 ./output1.dat
569 OpenBabel06171915303D
570
571 23 23 0 0 0 0 0 0 0 0999 V2000
572 77.3570 72.1000 37.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
573 77.0580 72.5390 35.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
574 76.1310 72.0500 35.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
575 74.7950 71.9220 35.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
576 74.0650 73.1730 35.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
577 73.7570 74.2180 35.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
578 74.1070 74.2890 37.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
579 73.0050 75.4210 35.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
580 73.0620 75.5130 33.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
581 74.0940 76.4970 33.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
582 75.2070 76.2300 32.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
583 75.6690 74.8510 32.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
584 76.1090 77.3370 32.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
585 77.7010 73.7220 35.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
586 78.6100 73.5740 34.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
587 79.1980 74.7050 33.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
588 78.8830 75.9700 34.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
589 77.9720 76.1310 35.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
590 77.3720 75.0020 35.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
591 80.0950 74.6220 32.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
592 80.0680 75.2210 31.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
593 79.4740 77.0730 33.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
594 80.3870 77.2630 33.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
595 2 1 2 0 0 0 0
596 3 4 1 0 0 0 0
597 3 2 1 0 0 0 0
598 5 4 1 0 0 0 0
599 5 6 2 0 0 0 0
600 6 7 1 0 0 0 0
601 8 6 1 0 0 0 0
602 9 8 1 0 0 0 0
603 10 9 1 0 0 0 0
604 11 10 2 0 0 0 0
605 12 11 1 0 0 0 0
606 13 11 1 0 0 0 0
607 14 19 1 0 0 0 0
608 14 2 1 0 0 0 0
609 15 14 2 0 0 0 0
610 16 17 2 0 0 0 0
611 16 15 1 0 0 0 0
612 17 18 1 0 0 0 0
613 18 19 2 0 0 0 0
614 20 16 1 0 0 0 0
615 21 20 1 0 0 0 0
616 22 23 1 0 0 0 0
617 22 17 1 0 0 0 0
618 M END
619 > <MODEL>
620 8
621
622 > <REMARK>
623 VINA RESULT: 0.0 8.908 10.819
624 9 active torsions:
625 status: ('A' for Active; 'I' for Inactive)
626 1 A between atoms: C_2 and O_3
627 2 A between atoms: C_2 and C_14
628 3 A between atoms: O_3 and C_4
629 4 A between atoms: C_4 and C_5
630 5 A between atoms: C_6 and C_8
631 6 A between atoms: C_8 and C_9
632 7 A between atoms: C_9 and C_10
633 8 A between atoms: C_16 and O_17
634 9 A between atoms: C_19 and O_20
635
636 > <TORSDO>
637 F 9
638
639 > <SCORE>
640 0.0
641
642 > <RMSD_LB>
643 8.908
644
645 > <RMSD_UB>
646 10.819
647
648 $$$$
649 ./output1.dat
650 OpenBabel06171915303D
651
652 23 23 0 0 0 0 0 0 0 0999 V2000
653 67.5200 66.7570 36.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
654 68.4350 67.4800 36.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
655 69.0680 67.4870 38.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
656 69.6620 66.2580 38.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
657 71.1010 66.3010 38.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
658 71.6570 65.6600 37.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
659 70.8900 64.7650 36.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
660 73.1410 65.8000 36.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
661 73.7730 67.0250 37.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
662 73.9260 68.1940 36.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
663 73.3120 69.3930 36.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
664 72.2760 69.7600 37.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
665 73.6270 70.4960 35.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
666 69.0260 68.5460 36.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
667 68.7600 69.9010 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
668 69.3220 70.8640 35.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
669 70.1470 70.4910 34.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
670 70.4330 69.1550 34.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
671 69.8750 68.1750 34.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
672 69.0930 72.2000 35.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
673 69.8050 72.8170 35.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
674 70.6870 71.4480 33.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
675 71.5330 71.8260 33.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
676 1 2 2 0 0 0 0
677 2 3 1 0 0 0 0
678 3 4 1 0 0 0 0
679 5 4 1 0 0 0 0
680 6 5 2 0 0 0 0
681 7 6 1 0 0 0 0
682 8 6 1 0 0 0 0
683 8 9 1 0 0 0 0
684 10 11 2 0 0 0 0
685 10 9 1 0 0 0 0
686 11 12 1 0 0 0 0
687 13 11 1 0 0 0 0
688 14 15 1 0 0 0 0
689 14 2 1 0 0 0 0
690 16 20 1 0 0 0 0
691 16 15 2 0 0 0 0
692 17 16 1 0 0 0 0
693 18 17 2 0 0 0 0
694 18 19 1 0 0 0 0
695 19 14 2 0 0 0 0
696 20 21 1 0 0 0 0
697 22 23 1 0 0 0 0
698 22 17 1 0 0 0 0
699 M END
700 > <MODEL>
701 9
702
703 > <REMARK>
704 VINA RESULT: 0.0 4.989 6.808
705 9 active torsions:
706 status: ('A' for Active; 'I' for Inactive)
707 1 A between atoms: C_2 and O_3
708 2 A between atoms: C_2 and C_14
709 3 A between atoms: O_3 and C_4
710 4 A between atoms: C_4 and C_5
711 5 A between atoms: C_6 and C_8
712 6 A between atoms: C_8 and C_9
713 7 A between atoms: C_9 and C_10
714 8 A between atoms: C_16 and O_17
715 9 A between atoms: C_19 and O_20
716
717 > <TORSDO>
718 F 9
719
720 > <SCORE>
721 0.0
722
723 > <RMSD_LB>
724 4.989
725
726 > <RMSD_UB>
727 6.808
728
729 $$$$
730 ./output1.dat
731 OpenBabel06171915303D
732
733 23 23 0 0 0 0 0 0 0 0999 V2000
734 69.6610 62.5490 34.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
735 68.6460 63.1800 34.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
736 67.4270 62.6880 35.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
737 67.3570 61.8470 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
738 66.9830 62.7260 37.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
739 67.8030 63.1870 38.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
740 69.2740 62.8720 38.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
741 67.2720 64.0720 39.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
742 65.9230 64.7170 39.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
743 66.0580 66.1450 38.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
744 65.7650 66.6420 37.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
745 65.3100 65.8190 36.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
746 65.8840 68.1170 37.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
747 68.5510 64.6610 34.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
748 67.8950 65.2960 33.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
749 67.8400 66.6820 33.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
750 68.4220 67.4340 34.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
751 69.0570 66.8180 35.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
752 69.1190 65.4240 35.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
753 67.2200 67.3550 32.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
754 67.6940 67.9510 32.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
755 68.3670 68.7980 34.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
756 68.5120 69.3050 35.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
757 1 2 2 0 0 0 0
758 2 3 1 0 0 0 0
759 3 4 1 0 0 0 0
760 4 5 1 0 0 0 0
761 5 6 2 0 0 0 0
762 6 7 1 0 0 0 0
763 6 8 1 0 0 0 0
764 9 8 1 0 0 0 0
765 10 9 1 0 0 0 0
766 11 10 2 0 0 0 0
767 12 11 1 0 0 0 0
768 13 11 1 0 0 0 0
769 14 2 1 0 0 0 0
770 14 19 2 0 0 0 0
771 15 14 1 0 0 0 0
772 16 15 2 0 0 0 0
773 16 17 1 0 0 0 0
774 17 18 2 0 0 0 0
775 18 19 1 0 0 0 0
776 20 16 1 0 0 0 0
777 21 20 1 0 0 0 0
778 22 17 1 0 0 0 0
779 22 23 1 0 0 0 0
780 M END
781 > <MODEL>
782 10
783
784 > <REMARK>
785 VINA RESULT: 0.0 6.560 9.146
786 9 active torsions:
787 status: ('A' for Active; 'I' for Inactive)
788 1 A between atoms: C_2 and O_3
789 2 A between atoms: C_2 and C_14
790 3 A between atoms: O_3 and C_4
791 4 A between atoms: C_4 and C_5
792 5 A between atoms: C_6 and C_8
793 6 A between atoms: C_8 and C_9
794 7 A between atoms: C_9 and C_10
795 8 A between atoms: C_16 and O_17
796 9 A between atoms: C_19 and O_20
797
798 > <TORSDO>
799 F 9
800
801 > <SCORE>
802 0.0
803
804 > <RMSD_LB>
805 6.560
806
807 > <RMSD_UB>
808 9.146
809
810 $$$$
811 ./output1.dat
812 OpenBabel06171915303D
813
814 23 23 0 0 0 0 0 0 0 0999 V2000
815 64.5690 74.0680 34.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
816 65.5200 73.5610 33.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
817 66.7860 74.0370 33.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
818 67.4520 74.2880 34.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
819 68.2500 73.0580 35.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
820 67.9400 72.1010 36.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
821 66.7020 72.1250 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
822 68.8570 70.9080 36.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
823 69.8360 70.6900 35.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
824 69.3870 69.6070 34.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
825 69.0380 69.7460 32.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
826 68.9590 71.0590 32.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
827 68.6810 68.5490 32.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
828 65.4530 72.2950 33.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
829 65.4850 72.2990 31.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
830 65.4070 71.0940 30.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
831 65.3070 69.8930 31.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
832 65.2940 69.8740 33.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
833 65.3720 71.0790 33.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
834 65.4270 71.0370 29.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
835 64.8760 70.4340 29.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
836 65.2240 68.7150 30.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
837 65.5960 67.9240 31.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
838 2 1 2 0 0 0 0
839 3 2 1 0 0 0 0
840 3 4 1 0 0 0 0
841 4 5 1 0 0 0 0
842 5 6 2 0 0 0 0
843 6 8 1 0 0 0 0
844 6 7 1 0 0 0 0
845 9 8 1 0 0 0 0
846 10 9 1 0 0 0 0
847 11 10 2 0 0 0 0
848 12 11 1 0 0 0 0
849 13 11 1 0 0 0 0
850 14 19 2 0 0 0 0
851 14 2 1 0 0 0 0
852 15 14 1 0 0 0 0
853 16 15 2 0 0 0 0
854 16 17 1 0 0 0 0
855 17 18 2 0 0 0 0
856 18 19 1 0 0 0 0
857 20 16 1 0 0 0 0
858 21 20 1 0 0 0 0
859 22 23 1 0 0 0 0
860 22 17 1 0 0 0 0
861 M END
862 > <MODEL>
863 11
864
865 > <REMARK>
866 VINA RESULT: 0.0 4.373 7.846
867 9 active torsions:
868 status: ('A' for Active; 'I' for Inactive)
869 1 A between atoms: C_2 and O_3
870 2 A between atoms: C_2 and C_14
871 3 A between atoms: O_3 and C_4
872 4 A between atoms: C_4 and C_5
873 5 A between atoms: C_6 and C_8
874 6 A between atoms: C_8 and C_9
875 7 A between atoms: C_9 and C_10
876 8 A between atoms: C_16 and O_17
877 9 A between atoms: C_19 and O_20
878
879 > <TORSDO>
880 F 9
881
882 > <SCORE>
883 0.0
884
885 > <RMSD_LB>
886 4.373
887
888 > <RMSD_UB>
889 7.846
890
891 $$$$
892 ./output1.dat
893 OpenBabel06171915303D
894
895 23 23 0 0 0 0 0 0 0 0999 V2000
896 68.3790 62.2270 38.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
897 68.0470 63.3330 37.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
898 67.2110 63.6320 36.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
899 65.8940 63.0800 36.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
900 65.0130 64.1190 37.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
901 64.5540 64.1330 38.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
902 64.8600 63.0640 39.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
903 63.6610 65.2610 39.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
904 63.7370 66.5120 38.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
905 64.6410 67.5760 38.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
906 65.7940 68.0390 38.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
907 66.4420 67.5050 36.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
908 66.5520 69.1660 38.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
909 68.5420 64.6040 38.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
910 69.4840 65.3960 37.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
911 69.9290 66.5700 38.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
912 69.4410 66.9610 39.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
913 68.4940 66.1970 40.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
914 68.0360 65.0140 39.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
915 70.8510 67.3780 37.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
916 70.9890 68.2770 37.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
917 69.8920 68.1150 39.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
918 69.3270 68.8790 40.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
919 2 1 2 0 0 0 0
920 2 14 1 0 0 0 0
921 3 4 1 0 0 0 0
922 3 2 1 0 0 0 0
923 4 5 1 0 0 0 0
924 5 6 2 0 0 0 0
925 6 8 1 0 0 0 0
926 6 7 1 0 0 0 0
927 9 10 1 0 0 0 0
928 9 8 1 0 0 0 0
929 11 10 2 0 0 0 0
930 11 13 1 0 0 0 0
931 12 11 1 0 0 0 0
932 14 19 2 0 0 0 0
933 15 16 2 0 0 0 0
934 15 14 1 0 0 0 0
935 16 17 1 0 0 0 0
936 17 22 1 0 0 0 0
937 17 18 2 0 0 0 0
938 19 18 1 0 0 0 0
939 20 21 1 0 0 0 0
940 20 16 1 0 0 0 0
941 22 23 1 0 0 0 0
942 M END
943 > <MODEL>
944 12
945
946 > <REMARK>
947 VINA RESULT: 0.0 5.905 8.469
948 9 active torsions:
949 status: ('A' for Active; 'I' for Inactive)
950 1 A between atoms: C_2 and O_3
951 2 A between atoms: C_2 and C_14
952 3 A between atoms: O_3 and C_4
953 4 A between atoms: C_4 and C_5
954 5 A between atoms: C_6 and C_8
955 6 A between atoms: C_8 and C_9
956 7 A between atoms: C_9 and C_10
957 8 A between atoms: C_16 and O_17
958 9 A between atoms: C_19 and O_20
959
960 > <TORSDO>
961 F 9
962
963 > <SCORE>
964 0.0
965
966 > <RMSD_LB>
967 5.905
968
969 > <RMSD_UB>
970 8.469
971
972 $$$$
973 ./output1.dat
974 OpenBabel06171915303D
975
976 23 23 0 0 0 0 0 0 0 0999 V2000
977 76.9140 72.9170 30.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
978 76.1800 72.0080 30.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
979 74.8370 72.0530 29.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
980 74.3280 73.0260 28.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
981 74.1670 72.3360 27.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
982 74.9780 72.4390 26.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
983 76.2130 73.3010 26.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
984 74.6790 71.6760 25.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
985 73.7100 70.5060 25.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
986 74.4120 69.1770 25.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
987 74.4680 68.3600 26.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
988 73.8860 68.6780 28.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
989 75.1510 67.0180 26.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
990 76.6430 70.6260 29.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
991 76.3950 69.5790 30.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
992 76.8560 68.3040 30.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
993 77.5470 68.0650 29.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
994 77.7820 69.0870 28.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
995 77.3240 70.3750 28.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
996 76.6490 67.2470 31.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
997 75.8000 67.0760 31.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
998 78.0010 66.8080 28.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
999 78.2200 66.2160 29.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1000 2 1 2 0 0 0 0
1001 3 2 1 0 0 0 0
1002 4 3 1 0 0 0 0
1003 5 4 1 0 0 0 0
1004 6 5 2 0 0 0 0
1005 7 6 1 0 0 0 0
1006 8 9 1 0 0 0 0
1007 8 6 1 0 0 0 0
1008 9 10 1 0 0 0 0
1009 10 11 2 0 0 0 0
1010 11 12 1 0 0 0 0
1011 13 11 1 0 0 0 0
1012 14 2 1 0 0 0 0
1013 14 15 2 0 0 0 0
1014 16 15 1 0 0 0 0
1015 16 20 1 0 0 0 0
1016 17 16 2 0 0 0 0
1017 18 19 2 0 0 0 0
1018 18 17 1 0 0 0 0
1019 19 14 1 0 0 0 0
1020 20 21 1 0 0 0 0
1021 22 17 1 0 0 0 0
1022 22 23 1 0 0 0 0
1023 M END
1024 > <MODEL>
1025 13
1026
1027 > <REMARK>
1028 VINA RESULT: 0.0 12.324 14.703
1029 9 active torsions:
1030 status: ('A' for Active; 'I' for Inactive)
1031 1 A between atoms: C_2 and O_3
1032 2 A between atoms: C_2 and C_14
1033 3 A between atoms: O_3 and C_4
1034 4 A between atoms: C_4 and C_5
1035 5 A between atoms: C_6 and C_8
1036 6 A between atoms: C_8 and C_9
1037 7 A between atoms: C_9 and C_10
1038 8 A between atoms: C_16 and O_17
1039 9 A between atoms: C_19 and O_20
1040
1041 > <TORSDO>
1042 F 9
1043
1044 > <SCORE>
1045 0.0
1046
1047 > <RMSD_LB>
1048 12.324
1049
1050 > <RMSD_UB>
1051 14.703
1052
1053 $$$$
1054 ./output1.dat
1055 OpenBabel06171915303D
1056
1057 23 23 0 0 0 0 0 0 0 0999 V2000
1058 70.2130 66.7680 44.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
1059 70.3180 67.3390 43.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1060 69.5710 68.3710 42.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
1061 69.5250 69.5490 43.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
1062 70.5850 70.4750 42.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
1063 71.7950 70.7160 43.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
1064 72.2830 70.0710 44.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
1065 72.7650 71.6910 42.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
1066 72.4330 71.9720 41.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
1067 73.2880 71.1770 40.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
1068 72.8830 70.2210 39.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
1069 71.4740 69.7080 39.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
1070 73.8540 69.5650 38.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
1071 71.3080 66.9740 42.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
1072 70.9150 66.3020 40.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
1073 71.8740 65.9680 39.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
1074 73.2100 66.3040 40.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1075 73.6090 66.9860 41.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
1076 72.6550 67.3290 42.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
1077 71.5500 65.3080 38.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
1078 71.8000 64.4030 38.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
1079 74.1440 65.9640 39.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
1080 73.9190 65.3530 38.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
1081 2 1 2 0 0 0 0
1082 3 2 1 0 0 0 0
1083 3 4 1 0 0 0 0
1084 5 4 1 0 0 0 0
1085 5 6 2 0 0 0 0
1086 6 7 1 0 0 0 0
1087 8 6 1 0 0 0 0
1088 9 8 1 0 0 0 0
1089 10 9 1 0 0 0 0
1090 11 10 2 0 0 0 0
1091 12 11 1 0 0 0 0
1092 13 11 1 0 0 0 0
1093 14 19 1 0 0 0 0
1094 14 2 1 0 0 0 0
1095 15 14 2 0 0 0 0
1096 16 17 2 0 0 0 0
1097 16 15 1 0 0 0 0
1098 17 18 1 0 0 0 0
1099 18 19 2 0 0 0 0
1100 20 16 1 0 0 0 0
1101 21 20 1 0 0 0 0
1102 22 17 1 0 0 0 0
1103 23 22 1 0 0 0 0
1104 M END
1105 > <MODEL>
1106 14
1107
1108 > <REMARK>
1109 VINA RESULT: 0.0 5.481 8.276
1110 9 active torsions:
1111 status: ('A' for Active; 'I' for Inactive)
1112 1 A between atoms: C_2 and O_3
1113 2 A between atoms: C_2 and C_14
1114 3 A between atoms: O_3 and C_4
1115 4 A between atoms: C_4 and C_5
1116 5 A between atoms: C_6 and C_8
1117 6 A between atoms: C_8 and C_9
1118 7 A between atoms: C_9 and C_10
1119 8 A between atoms: C_16 and O_17
1120 9 A between atoms: C_19 and O_20
1121
1122 > <TORSDO>
1123 F 9
1124
1125 > <SCORE>
1126 0.0
1127
1128 > <RMSD_LB>
1129 5.481
1130
1131 > <RMSD_UB>
1132 8.276
1133
1134 $$$$
1135 ./output1.dat
1136 OpenBabel06171915303D
1137
1138 23 23 0 0 0 0 0 0 0 0999 V2000
1139 71.9210 71.3320 38.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
1140 71.1820 70.5140 38.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
1141 70.1000 70.7580 37.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
1142 70.3070 71.5520 36.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
1143 70.5350 70.5990 35.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
1144 71.7170 70.2880 34.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
1145 73.0360 70.8780 35.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 71.7870 69.3000 33.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
1147 70.5400 68.4130 33.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
1148 70.7440 67.0460 34.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
1149 70.1200 66.5210 35.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
1150 69.1360 67.2600 36.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
1151 70.3790 65.1010 35.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1152 71.3270 69.0440 38.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
1153 70.4500 68.3130 39.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
1154 70.6280 66.9430 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1155 71.6590 66.2990 38.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1156 72.5210 67.0090 38.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1157 72.3540 68.3880 37.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
1158 69.8090 66.1790 40.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
1159 70.1480 65.4820 40.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
1160 71.8280 64.9520 38.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
1161 72.4600 64.4960 38.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1162 2 14 1 0 0 0 0
1163 2 1 2 0 0 0 0
1164 3 2 1 0 0 0 0
1165 4 3 1 0 0 0 0
1166 5 4 1 0 0 0 0
1167 6 7 1 0 0 0 0
1168 6 5 2 0 0 0 0
1169 8 6 1 0 0 0 0
1170 9 8 1 0 0 0 0
1171 9 10 1 0 0 0 0
1172 10 11 2 0 0 0 0
1173 11 13 1 0 0 0 0
1174 11 12 1 0 0 0 0
1175 14 15 2 0 0 0 0
1176 15 16 1 0 0 0 0
1177 16 20 1 0 0 0 0
1178 17 22 1 0 0 0 0
1179 17 16 2 0 0 0 0
1180 18 17 1 0 0 0 0
1181 19 18 2 0 0 0 0
1182 19 14 1 0 0 0 0
1183 20 21 1 0 0 0 0
1184 23 22 1 0 0 0 0
1185 M END
1186 > <MODEL>
1187 15
1188
1189 > <REMARK>
1190 VINA RESULT: 0.0 4.529 7.709
1191 9 active torsions:
1192 status: ('A' for Active; 'I' for Inactive)
1193 1 A between atoms: C_2 and O_3
1194 2 A between atoms: C_2 and C_14
1195 3 A between atoms: O_3 and C_4
1196 4 A between atoms: C_4 and C_5
1197 5 A between atoms: C_6 and C_8
1198 6 A between atoms: C_8 and C_9
1199 7 A between atoms: C_9 and C_10
1200 8 A between atoms: C_16 and O_17
1201 9 A between atoms: C_19 and O_20
1202
1203 > <TORSDO>
1204 F 9
1205
1206 > <SCORE>
1207 0.0
1208
1209 > <RMSD_LB>
1210 4.529
1211
1212 > <RMSD_UB>
1213 7.709
1214
1215 $$$$
1216 ./output1.dat
1217 OpenBabel06171915303D
1218
1219 23 23 0 0 0 0 0 0 0 0999 V2000
1220 66.8220 70.5230 39.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
1221 67.2870 71.4470 39.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
1222 67.9930 72.5020 39.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
1223 69.1780 72.2100 40.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
1224 70.3230 72.2570 39.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
1225 70.9710 71.2060 38.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
1226 70.6350 69.7680 39.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1227 72.1240 71.4160 37.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
1228 72.1420 72.8240 37.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
1229 71.5510 72.8710 35.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
1230 70.4350 73.5200 35.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
1231 69.5130 74.2720 36.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
1232 70.0110 73.5340 34.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
1233 67.1350 71.6010 37.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
1234 66.2620 72.5570 37.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
1235 66.1400 72.6590 35.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
1236 66.8820 71.8300 34.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
1237 67.7630 70.8940 35.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
1238 67.8970 70.7800 36.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
1239 65.3000 73.5680 35.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
1240 64.3960 73.6640 35.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
1241 66.7470 71.9370 33.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
1242 66.4650 71.1840 33.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1243 2 3 1 0 0 0 0
1244 2 1 2 0 0 0 0
1245 3 4 1 0 0 0 0
1246 5 4 1 0 0 0 0
1247 6 7 1 0 0 0 0
1248 6 5 2 0 0 0 0
1249 8 6 1 0 0 0 0
1250 9 8 1 0 0 0 0
1251 10 9 1 0 0 0 0
1252 11 10 2 0 0 0 0
1253 11 12 1 0 0 0 0
1254 13 11 1 0 0 0 0
1255 14 2 1 0 0 0 0
1256 15 14 1 0 0 0 0
1257 16 15 2 0 0 0 0
1258 17 18 2 0 0 0 0
1259 17 16 1 0 0 0 0
1260 18 19 1 0 0 0 0
1261 19 14 2 0 0 0 0
1262 20 21 1 0 0 0 0
1263 20 16 1 0 0 0 0
1264 22 17 1 0 0 0 0
1265 23 22 1 0 0 0 0
1266 M END
1267 > <MODEL>
1268 16
1269
1270 > <REMARK>
1271 VINA RESULT: 0.0 2.548 5.281
1272 9 active torsions:
1273 status: ('A' for Active; 'I' for Inactive)
1274 1 A between atoms: C_2 and O_3
1275 2 A between atoms: C_2 and C_14
1276 3 A between atoms: O_3 and C_4
1277 4 A between atoms: C_4 and C_5
1278 5 A between atoms: C_6 and C_8
1279 6 A between atoms: C_8 and C_9
1280 7 A between atoms: C_9 and C_10
1281 8 A between atoms: C_16 and O_17
1282 9 A between atoms: C_19 and O_20
1283
1284 > <TORSDO>
1285 F 9
1286
1287 > <SCORE>
1288 0.0
1289
1290 > <RMSD_LB>
1291 2.548
1292
1293 > <RMSD_UB>
1294 5.281
1295
1296 $$$$
1297 ./output1.dat
1298 OpenBabel06171915303D
1299
1300 23 23 0 0 0 0 0 0 0 0999 V2000
1301 76.2250 71.7590 42.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
1302 75.4720 71.7960 43.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
1303 74.3530 72.5470 43.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
1304 73.3400 72.3890 42.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
1305 72.3650 71.3770 43.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
1306 72.2640 70.0810 42.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
1307 73.1430 69.4300 41.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
1308 71.2150 69.1740 43.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
1309 70.6620 69.7250 44.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
1310 71.2930 69.0870 46.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1311 72.0640 69.6840 47.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
1312 72.5080 71.1190 47.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1313 72.5640 68.9220 48.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
1314 75.6680 71.0150 44.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
1315 76.1050 71.6340 46.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
1316 76.2880 70.8650 47.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
1317 76.0330 69.4960 47.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
1318 75.5830 68.8750 46.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1319 75.3930 69.6370 44.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
1320 76.7170 71.4120 48.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
1321 76.2800 71.2330 49.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
1322 76.2250 68.7500 48.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
1323 76.1110 69.1480 49.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
1324 1 2 2 0 0 0 0
1325 2 3 1 0 0 0 0
1326 2 14 1 0 0 0 0
1327 4 5 1 0 0 0 0
1328 4 3 1 0 0 0 0
1329 6 5 2 0 0 0 0
1330 6 8 1 0 0 0 0
1331 7 6 1 0 0 0 0
1332 8 9 1 0 0 0 0
1333 9 10 1 0 0 0 0
1334 10 11 2 0 0 0 0
1335 11 13 1 0 0 0 0
1336 12 11 1 0 0 0 0
1337 14 15 1 0 0 0 0
1338 15 16 2 0 0 0 0
1339 16 20 1 0 0 0 0
1340 17 16 1 0 0 0 0
1341 17 22 1 0 0 0 0
1342 18 17 2 0 0 0 0
1343 19 14 2 0 0 0 0
1344 19 18 1 0 0 0 0
1345 20 21 1 0 0 0 0
1346 22 23 1 0 0 0 0
1347 M END
1348 > <MODEL>
1349 17
1350
1351 > <REMARK>
1352 VINA RESULT: 0.0 7.043 9.534
1353 9 active torsions:
1354 status: ('A' for Active; 'I' for Inactive)
1355 1 A between atoms: C_2 and O_3
1356 2 A between atoms: C_2 and C_14
1357 3 A between atoms: O_3 and C_4
1358 4 A between atoms: C_4 and C_5
1359 5 A between atoms: C_6 and C_8
1360 6 A between atoms: C_8 and C_9
1361 7 A between atoms: C_9 and C_10
1362 8 A between atoms: C_16 and O_17
1363 9 A between atoms: C_19 and O_20
1364
1365 > <TORSDO>
1366 F 9
1367
1368 > <SCORE>
1369 0.0
1370
1371 > <RMSD_LB>
1372 7.043
1373
1374 > <RMSD_UB>
1375 9.534
1376
1377 $$$$
1378 ./output1.dat
1379 OpenBabel06171915303D
1380
1381 23 23 0 0 0 0 0 0 0 0999 V2000
1382 68.4670 67.0210 33.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
1383 68.5760 68.1670 33.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1384 67.5810 69.0040 32.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
1385 66.5500 69.2610 33.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
1386 66.9300 70.5220 34.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
1387 67.4550 70.6220 35.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
1388 67.7440 69.4400 36.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
1389 67.7860 71.9800 36.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1390 67.9000 73.0860 35.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
1391 69.3280 73.3970 34.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
1392 69.9220 73.2150 33.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
1393 69.2660 72.5800 32.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
1394 71.3470 73.6480 33.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
1395 69.8730 68.8700 32.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
1396 70.4110 69.0960 31.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
1397 71.6320 69.7460 31.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
1398 72.3100 70.1770 32.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
1399 71.7790 69.9780 33.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
1400 70.5510 69.3250 34.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1401 72.2080 69.9870 30.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
1402 72.7700 70.7390 30.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1403 73.5140 70.8090 32.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
1404 73.7790 71.1540 31.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1405 2 1 2 0 0 0 0
1406 3 2 1 0 0 0 0
1407 3 4 1 0 0 0 0
1408 4 5 1 0 0 0 0
1409 5 6 2 0 0 0 0
1410 6 8 1 0 0 0 0
1411 6 7 1 0 0 0 0
1412 9 8 1 0 0 0 0
1413 10 9 1 0 0 0 0
1414 11 10 2 0 0 0 0
1415 12 11 1 0 0 0 0
1416 13 11 1 0 0 0 0
1417 14 2 1 0 0 0 0
1418 14 19 2 0 0 0 0
1419 15 14 1 0 0 0 0
1420 16 15 2 0 0 0 0
1421 16 17 1 0 0 0 0
1422 17 18 2 0 0 0 0
1423 18 19 1 0 0 0 0
1424 20 16 1 0 0 0 0
1425 21 20 1 0 0 0 0
1426 22 17 1 0 0 0 0
1427 23 22 1 0 0 0 0
1428 M END
1429 > <MODEL>
1430 18
1431
1432 > <REMARK>
1433 VINA RESULT: 0.0 5.414 7.921
1434 9 active torsions:
1435 status: ('A' for Active; 'I' for Inactive)
1436 1 A between atoms: C_2 and O_3
1437 2 A between atoms: C_2 and C_14
1438 3 A between atoms: O_3 and C_4
1439 4 A between atoms: C_4 and C_5
1440 5 A between atoms: C_6 and C_8
1441 6 A between atoms: C_8 and C_9
1442 7 A between atoms: C_9 and C_10
1443 8 A between atoms: C_16 and O_17
1444 9 A between atoms: C_19 and O_20
1445
1446 > <TORSDO>
1447 F 9
1448
1449 > <SCORE>
1450 0.0
1451
1452 > <RMSD_LB>
1453 5.414
1454
1455 > <RMSD_UB>
1456 7.921
1457
1458 $$$$
1459 ./output1.dat
1460 OpenBabel06171915303D
1461
1462 23 23 0 0 0 0 0 0 0 0999 V2000
1463 72.4550 68.4360 43.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
1464 72.1360 67.7640 42.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
1465 72.9140 66.9010 41.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
1466 73.5290 65.8430 42.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
1467 72.6240 64.6510 42.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1468 71.7760 64.1820 43.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1469 71.6070 64.8030 44.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
1470 70.9200 62.9520 43.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
1471 70.7870 62.6290 41.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
1472 69.4870 63.1120 41.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
1473 69.3180 64.0570 40.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
1474 70.4270 64.8750 39.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1475 67.9500 64.3800 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1476 70.7900 67.7920 41.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
1477 70.5780 68.4320 40.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
1478 69.3020 68.4460 40.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
1479 68.2460 67.8250 40.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
1480 68.4470 67.1720 41.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
1481 69.7260 67.1490 42.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1482 69.0340 69.0590 38.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
1483 69.6860 69.1230 38.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
1484 66.9940 67.8520 40.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
1485 66.5970 68.6840 39.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
1486 2 1 2 0 0 0 0
1487 3 2 1 0 0 0 0
1488 3 4 1 0 0 0 0
1489 5 4 1 0 0 0 0
1490 5 6 2 0 0 0 0
1491 6 7 1 0 0 0 0
1492 8 6 1 0 0 0 0
1493 9 8 1 0 0 0 0
1494 10 9 1 0 0 0 0
1495 11 10 2 0 0 0 0
1496 12 11 1 0 0 0 0
1497 13 11 1 0 0 0 0
1498 14 2 1 0 0 0 0
1499 14 19 2 0 0 0 0
1500 15 14 1 0 0 0 0
1501 16 15 2 0 0 0 0
1502 16 17 1 0 0 0 0
1503 17 18 2 0 0 0 0
1504 18 19 1 0 0 0 0
1505 20 16 1 0 0 0 0
1506 21 20 1 0 0 0 0
1507 22 17 1 0 0 0 0
1508 23 22 1 0 0 0 0
1509 M END
1510 > <MODEL>
1511 19
1512
1513 > <REMARK>
1514 VINA RESULT: 0.0 5.737 8.627
1515 9 active torsions:
1516 status: ('A' for Active; 'I' for Inactive)
1517 1 A between atoms: C_2 and O_3
1518 2 A between atoms: C_2 and C_14
1519 3 A between atoms: O_3 and C_4
1520 4 A between atoms: C_4 and C_5
1521 5 A between atoms: C_6 and C_8
1522 6 A between atoms: C_8 and C_9
1523 7 A between atoms: C_9 and C_10
1524 8 A between atoms: C_16 and O_17
1525 9 A between atoms: C_19 and O_20
1526
1527 > <TORSDO>
1528 F 9
1529
1530 > <SCORE>
1531 0.0
1532
1533 > <RMSD_LB>
1534 5.737
1535
1536 > <RMSD_UB>
1537 8.627
1538
1539 $$$$
1540 ./output1.dat
1541 OpenBabel06171915303D
1542
1543 23 23 0 0 0 0 0 0 0 0999 V2000
1544 66.6420 67.4990 40.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
1545 66.8380 68.6440 40.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1546 67.8530 69.1000 41.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
1547 69.1820 68.8470 40.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
1548 69.6150 70.0630 40.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
1549 69.6800 70.1970 38.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
1550 69.3200 69.1030 37.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1551 70.1450 71.5000 38.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
1552 70.0730 72.6890 39.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1553 68.8480 73.5420 38.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
1554 67.8250 73.7350 39.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
1555 67.6850 73.0530 41.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1556 66.7000 74.6830 39.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
1557 65.9480 69.7870 40.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
1558 65.0990 70.3450 41.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
1559 64.2740 71.4040 40.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
1560 64.2960 71.9130 39.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
1561 65.1460 71.3820 38.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
1562 65.9820 70.3160 38.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
1563 63.4210 71.9850 41.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
1564 62.7920 72.6460 41.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
1565 63.4750 72.9500 39.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
1566 62.7330 72.7990 38.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
1567 1 2 2 0 0 0 0
1568 2 3 1 0 0 0 0
1569 4 3 1 0 0 0 0
1570 5 4 1 0 0 0 0
1571 6 5 2 0 0 0 0
1572 7 6 1 0 0 0 0
1573 8 6 1 0 0 0 0
1574 8 9 1 0 0 0 0
1575 10 9 1 0 0 0 0
1576 10 11 2 0 0 0 0
1577 11 12 1 0 0 0 0
1578 13 11 1 0 0 0 0
1579 14 2 1 0 0 0 0
1580 14 15 2 0 0 0 0
1581 16 15 1 0 0 0 0
1582 16 20 1 0 0 0 0
1583 17 16 2 0 0 0 0
1584 18 19 2 0 0 0 0
1585 18 17 1 0 0 0 0
1586 19 14 1 0 0 0 0
1587 21 20 1 0 0 0 0
1588 22 17 1 0 0 0 0
1589 23 22 1 0 0 0 0
1590 M END
1591 > <MODEL>
1592 20
1593
1594 > <REMARK>
1595 VINA RESULT: 0.0 2.715 4.755
1596 9 active torsions:
1597 status: ('A' for Active; 'I' for Inactive)
1598 1 A between atoms: C_2 and O_3
1599 2 A between atoms: C_2 and C_14
1600 3 A between atoms: O_3 and C_4
1601 4 A between atoms: C_4 and C_5
1602 5 A between atoms: C_6 and C_8
1603 6 A between atoms: C_8 and C_9
1604 7 A between atoms: C_9 and C_10
1605 8 A between atoms: C_16 and O_17
1606 9 A between atoms: C_19 and O_20
1607
1608 > <TORSDO>
1609 F 9
1610
1611 > <SCORE>
1612 0.0
1613
1614 > <RMSD_LB>
1615 2.715
1616
1617 > <RMSD_UB>
1618 4.755
1619
1620 $$$$