Mercurial > repos > bgruening > enumerate_charges

comparison test-data/ligand.sdf @ 0:0f3e5c69251e draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
author bgruening
date Tue, 10 Mar 2020 12:57:24 -0400
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comparison
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-1:000000000000 0:0f3e5c69251e
1 pose1
2 OpenBabel09021916093D
3
4 16 16 0 0 0 0 0 0 0 0999 V2000
5 30.7270 -43.7450 76.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
6 32.2320 -43.8770 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
7 32.9030 -44.5770 75.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
8 34.2880 -44.7130 75.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
9 34.9550 -45.4820 74.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
10 35.0120 -44.1090 76.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
11 34.3700 -43.3850 77.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
12 35.1200 -42.7180 78.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
13 32.9820 -43.2890 77.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
14 36.4390 -44.2310 76.2340 N 0 0 0 0 0 0 0 0 0 0 0 0
15 36.8300 -44.9440 76.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
16 37.2890 -43.4500 75.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
17 37.0090 -42.3660 75.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
18 38.6760 -43.9990 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
19 38.7980 -44.7930 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
20 38.6010 -46.1780 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
21 1 2 1 0 0 0 0
22 2 9 2 0 0 0 0
23 3 2 1 0 0 0 0
24 4 3 2 0 0 0 0
25 4 6 1 0 0 0 0
26 5 4 1 0 0 0 0
27 6 10 1 0 0 0 0
28 6 7 2 0 0 0 0
29 7 8 1 0 0 0 0
30 9 7 1 0 0 0 0
31 10 11 1 0 0 0 0
32 12 10 1 0 0 0 0
33 13 12 2 0 0 0 0
34 14 12 1 0 0 0 0
35 15 16 1 0 0 0 0
36 15 14 1 0 0 0 0
37 M END
38 > <MODEL>
39 1
40
41 > <REMARK>
42 VINA RESULT: -4.9 0.000 0.000
43 Name =
44 7 active torsions:
45 status: ('A' for Active; 'I' for Inactive)
46 1 A between atoms: C_1 and C_5
47 2 A between atoms: C_2 and C_12
48 3 A between atoms: C_2 and O_15
49 4 A between atoms: C_3 and O_15
50 5 A between atoms: C_4 and C_7
51 6 A between atoms: C_8 and N_13
52 7 A between atoms: C_9 and C_11
53 x y z vdW Elec q Type
54 _______ _______ _______ _____ _____ ______ ____
55
56 > <TORSDO>
57 F 3
58
59 > <SCORE>
60 -4.9
61
62 > <RMSD_LB>
63 0.000
64
65 > <RMSD_UB>
66 0.000
67
68 $$$$
69 pose2
70 OpenBabel09021916093D
71
72 16 16 0 0 0 0 0 0 0 0999 V2000
73 30.7330 -43.6060 76.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
74 32.2340 -43.7750 76.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
75 33.0410 -43.2270 77.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
76 34.4260 -43.3690 77.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
77 35.2450 -42.7520 78.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
78 35.0040 -44.0990 76.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
79 34.2200 -44.6770 75.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
80 34.8090 -45.4740 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
81 32.8400 -44.4960 75.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
82 36.4270 -44.2630 76.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
83 36.8070 -45.0000 76.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
84 37.2860 -43.4900 75.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
85 37.0290 -42.3860 75.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
86 38.6520 -44.0730 75.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
87 38.7120 -44.8940 74.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
88 38.5590 -46.2750 74.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
89 2 1 1 0 0 0 0
90 2 3 2 0 0 0 0
91 4 3 1 0 0 0 0
92 4 5 1 0 0 0 0
93 6 4 2 0 0 0 0
94 7 9 2 0 0 0 0
95 7 6 1 0 0 0 0
96 8 7 1 0 0 0 0
97 9 2 1 0 0 0 0
98 10 6 1 0 0 0 0
99 10 11 1 0 0 0 0
100 12 10 1 0 0 0 0
101 13 12 2 0 0 0 0
102 14 12 1 0 0 0 0
103 15 16 1 0 0 0 0
104 15 14 1 0 0 0 0
105 M END
106 > <MODEL>
107 2
108
109 > <REMARK>
110 VINA RESULT: -4.9 0.118 2.246
111 Name =
112 7 active torsions:
113 status: ('A' for Active; 'I' for Inactive)
114 1 A between atoms: C_1 and C_5
115 2 A between atoms: C_2 and C_12
116 3 A between atoms: C_2 and O_15
117 4 A between atoms: C_3 and O_15
118 5 A between atoms: C_4 and C_7
119 6 A between atoms: C_8 and N_13
120 7 A between atoms: C_9 and C_11
121 x y z vdW Elec q Type
122 _______ _______ _______ _____ _____ ______ ____
123
124 > <TORSDO>
125 F 3
126
127 > <SCORE>
128 -4.9
129
130 > <RMSD_LB>
131 0.118
132
133 > <RMSD_UB>
134 2.246
135
136 $$$$
137 pose3
138 OpenBabel09021916093D
139
140 16 16 0 0 0 0 0 0 0 0999 V2000
141 38.0110 -46.2540 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
142 36.6410 -45.6700 75.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
143 36.3810 -44.9390 76.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
144 35.1300 -44.3850 76.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
145 34.9150 -43.6000 77.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
146 34.1140 -44.5800 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
147 34.3400 -45.3070 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
148 33.2700 -45.5280 73.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
149 35.6120 -45.8370 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
150 32.8230 -44.0090 75.7650 N 0 0 0 0 0 0 0 0 0 0 0 0
151 32.7200 -43.0420 75.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
152 31.7400 -44.6890 76.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
153 31.7580 -45.8050 76.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
154 30.4150 -44.0110 75.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
155 30.3610 -43.2680 74.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
156 29.8410 -44.0280 73.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
157 1 2 1 0 0 0 0
158 2 3 2 0 0 0 0
159 3 4 1 0 0 0 0
160 4 5 1 0 0 0 0
161 6 10 1 0 0 0 0
162 6 4 2 0 0 0 0
163 7 6 1 0 0 0 0
164 8 7 1 0 0 0 0
165 9 7 2 0 0 0 0
166 9 2 1 0 0 0 0
167 10 12 1 0 0 0 0
168 11 10 1 0 0 0 0
169 12 13 2 0 0 0 0
170 14 12 1 0 0 0 0
171 15 14 1 0 0 0 0
172 16 15 1 0 0 0 0
173 M END
174 > <MODEL>
175 3
176
177 > <REMARK>
178 VINA RESULT: -4.9 2.960 5.795
179 Name =
180 7 active torsions:
181 status: ('A' for Active; 'I' for Inactive)
182 1 A between atoms: C_1 and C_5
183 2 A between atoms: C_2 and C_12
184 3 A between atoms: C_2 and O_15
185 4 A between atoms: C_3 and O_15
186 5 A between atoms: C_4 and C_7
187 6 A between atoms: C_8 and N_13
188 7 A between atoms: C_9 and C_11
189 x y z vdW Elec q Type
190 _______ _______ _______ _____ _____ ______ ____
191
192 > <TORSDO>
193 F 3
194
195 > <SCORE>
196 -4.9
197
198 > <RMSD_LB>
199 2.960
200
201 > <RMSD_UB>
202 5.795
203
204 $$$$
205 pose4
206 OpenBabel09021916093D
207
208 16 16 0 0 0 0 0 0 0 0999 V2000
209 37.9950 -46.2420 74.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
210 36.6310 -45.6410 75.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
211 35.6040 -45.8070 74.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
212 34.3360 -45.2680 74.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
213 33.2650 -45.4860 73.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
214 34.1090 -44.5430 75.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
215 35.1210 -44.3610 76.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
216 34.9070 -43.5920 77.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
217 36.3670 -44.9230 76.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
218 32.8080 -43.9900 75.7470 N 0 0 0 0 0 0 0 0 0 0 0 0
219 32.6920 -43.0240 75.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
220 31.7290 -44.6830 76.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
221 31.7570 -45.7970 76.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
222 30.3970 -44.0250 75.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
223 30.3400 -43.3070 74.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
224 29.7270 -44.0560 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
225 1 2 1 0 0 0 0
226 2 9 2 0 0 0 0
227 3 4 2 0 0 0 0
228 3 2 1 0 0 0 0
229 4 6 1 0 0 0 0
230 5 4 1 0 0 0 0
231 6 10 1 0 0 0 0
232 6 7 2 0 0 0 0
233 7 8 1 0 0 0 0
234 9 7 1 0 0 0 0
235 10 12 1 0 0 0 0
236 11 10 1 0 0 0 0
237 12 13 2 0 0 0 0
238 14 12 1 0 0 0 0
239 15 14 1 0 0 0 0
240 16 15 1 0 0 0 0
241 M END
242 > <MODEL>
243 4
244
245 > <REMARK>
246 VINA RESULT: -4.8 2.958 5.379
247 Name =
248 7 active torsions:
249 status: ('A' for Active; 'I' for Inactive)
250 1 A between atoms: C_1 and C_5
251 2 A between atoms: C_2 and C_12
252 3 A between atoms: C_2 and O_15
253 4 A between atoms: C_3 and O_15
254 5 A between atoms: C_4 and C_7
255 6 A between atoms: C_8 and N_13
256 7 A between atoms: C_9 and C_11
257 x y z vdW Elec q Type
258 _______ _______ _______ _____ _____ ______ ____
259
260 > <TORSDO>
261 F 3
262
263 > <SCORE>
264 -4.8
265
266 > <RMSD_LB>
267 2.958
268
269 > <RMSD_UB>
270 5.379
271
272 $$$$
273 pose5
274 OpenBabel09021916093D
275
276 16 16 0 0 0 0 0 0 0 0999 V2000
277 38.0500 -44.6890 74.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
278 36.6310 -44.7300 74.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
279 35.6330 -45.3790 74.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
280 34.3180 -45.4370 74.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
281 33.2830 -46.1590 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
282 34.0140 -44.8170 75.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
283 34.9980 -44.1580 76.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
284 34.7050 -43.4880 77.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
285 36.2940 -44.1340 75.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
286 32.6670 -44.8760 76.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
287 32.4200 -45.6500 76.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
288 31.7140 -43.9580 75.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
289 31.7570 -43.1100 75.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
290 30.5300 -43.9780 76.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
291 30.1410 -42.6970 77.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
292 30.9190 -42.2320 78.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
293 1 2 1 0 0 0 0
294 2 9 2 0 0 0 0
295 3 4 2 0 0 0 0
296 3 2 1 0 0 0 0
297 4 6 1 0 0 0 0
298 5 4 1 0 0 0 0
299 6 10 1 0 0 0 0
300 6 7 2 0 0 0 0
301 7 8 1 0 0 0 0
302 9 7 1 0 0 0 0
303 10 11 1 0 0 0 0
304 12 10 1 0 0 0 0
305 12 14 1 0 0 0 0
306 13 12 2 0 0 0 0
307 14 15 1 0 0 0 0
308 15 16 1 0 0 0 0
309 M END
310 > <MODEL>
311 5
312
313 > <REMARK>
314 VINA RESULT: -4.5 2.763 5.379
315 Name =
316 7 active torsions:
317 status: ('A' for Active; 'I' for Inactive)
318 1 A between atoms: C_1 and C_5
319 2 A between atoms: C_2 and C_12
320 3 A between atoms: C_2 and O_15
321 4 A between atoms: C_3 and O_15
322 5 A between atoms: C_4 and C_7
323 6 A between atoms: C_8 and N_13
324 7 A between atoms: C_9 and C_11
325 x y z vdW Elec q Type
326 _______ _______ _______ _____ _____ ______ ____
327
328 > <TORSDO>
329 F 3
330
331 > <SCORE>
332 -4.5
333
334 > <RMSD_LB>
335 2.763
336
337 > <RMSD_UB>
338 5.379
339
340 $$$$
341 pose6
342 OpenBabel09021916093D
343
344 16 16 0 0 0 0 0 0 0 0999 V2000
345 33.2740 -46.1140 73.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
346 33.2350 -45.2530 74.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
347 32.0270 -44.8930 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
348 31.9590 -44.1040 76.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
349 30.6150 -43.7500 76.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
350 33.1640 -43.6750 76.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
351 34.4080 -44.0260 76.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
352 35.7220 -43.5880 76.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
353 34.4060 -44.8150 75.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
354 33.1120 -42.8710 78.1150 N 0 0 0 0 0 0 0 0 0 0 0 0
355 33.0600 -43.3400 78.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
356 33.1290 -41.5260 78.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
357 32.9030 -40.7970 77.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
358 33.4950 -40.8990 79.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
359 34.3180 -39.7680 79.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
360 35.5320 -39.8880 80.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
361 1 2 1 0 0 0 0
362 2 3 2 0 0 0 0
363 2 9 1 0 0 0 0
364 3 4 1 0 0 0 0
365 4 5 1 0 0 0 0
366 4 6 2 0 0 0 0
367 6 10 1 0 0 0 0
368 7 6 1 0 0 0 0
369 7 8 1 0 0 0 0
370 9 7 2 0 0 0 0
371 10 12 1 0 0 0 0
372 10 11 1 0 0 0 0
373 12 14 1 0 0 0 0
374 13 12 2 0 0 0 0
375 15 14 1 0 0 0 0
376 15 16 1 0 0 0 0
377 M END
378 > <MODEL>
379 6
380
381 > <REMARK>
382 VINA RESULT: -4.4 3.106 4.850
383 Name =
384 7 active torsions:
385 status: ('A' for Active; 'I' for Inactive)
386 1 A between atoms: C_1 and C_5
387 2 A between atoms: C_2 and C_12
388 3 A between atoms: C_2 and O_15
389 4 A between atoms: C_3 and O_15
390 5 A between atoms: C_4 and C_7
391 6 A between atoms: C_8 and N_13
392 7 A between atoms: C_9 and C_11
393 x y z vdW Elec q Type
394 _______ _______ _______ _____ _____ ______ ____
395
396 > <TORSDO>
397 F 3
398
399 > <SCORE>
400 -4.4
401
402 > <RMSD_LB>
403 3.106
404
405 > <RMSD_UB>
406 4.850
407
408 $$$$
409 pose7
410 OpenBabel09021916093D
411
412 16 16 0 0 0 0 0 0 0 0999 V2000
413 37.4790 -45.2240 74.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
414 36.1180 -45.0510 74.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
415 35.9750 -44.3800 76.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
416 34.7340 -44.2020 76.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
417 34.6480 -43.4610 77.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
418 33.6030 -44.7210 75.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
419 33.7050 -45.3990 74.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
420 32.5070 -45.9630 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
421 34.9750 -45.5460 74.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
422 32.3180 -44.5390 76.5770 N 0 0 0 0 0 0 0 0 0 0 0 0
423 31.9880 -45.2570 77.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
424 31.5250 -43.4650 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
425 31.6380 -42.6370 75.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
426 30.4470 -43.2750 77.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
427 30.4060 -41.9700 77.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
428 31.3500 -41.7760 79.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
429 1 2 1 0 0 0 0
430 2 3 2 0 0 0 0
431 3 4 1 0 0 0 0
432 4 5 1 0 0 0 0
433 6 10 1 0 0 0 0
434 6 4 2 0 0 0 0
435 7 6 1 0 0 0 0
436 8 7 1 0 0 0 0
437 9 7 2 0 0 0 0
438 9 2 1 0 0 0 0
439 10 11 1 0 0 0 0
440 12 10 1 0 0 0 0
441 12 14 1 0 0 0 0
442 13 12 2 0 0 0 0
443 14 15 1 0 0 0 0
444 15 16 1 0 0 0 0
445 M END
446 > <MODEL>
447 7
448
449 > <REMARK>
450 VINA RESULT: -4.4 2.847 5.816
451 Name =
452 7 active torsions:
453 status: ('A' for Active; 'I' for Inactive)
454 1 A between atoms: C_1 and C_5
455 2 A between atoms: C_2 and C_12
456 3 A between atoms: C_2 and O_15
457 4 A between atoms: C_3 and O_15
458 5 A between atoms: C_4 and C_7
459 6 A between atoms: C_8 and N_13
460 7 A between atoms: C_9 and C_11
461 x y z vdW Elec q Type
462 _______ _______ _______ _____ _____ ______ ____
463
464 > <TORSDO>
465 F 3
466
467 > <SCORE>
468 -4.4
469
470 > <RMSD_LB>
471 2.847
472
473 > <RMSD_UB>
474 5.816
475
476 $$$$
477 pose8
478 OpenBabel09021916093D
479
480 16 16 0 0 0 0 0 0 0 0999 V2000
481 29.2690 -46.5680 70.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
482 29.9950 -45.8610 71.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
483 31.2800 -46.2360 72.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
484 31.9750 -45.6010 73.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
485 33.3680 -46.0550 73.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
486 31.3390 -44.5460 73.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
487 30.0420 -44.1320 73.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
488 29.3330 -42.9960 74.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
489 29.4010 -44.8100 72.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
490 32.0440 -43.8770 74.8450 N 0 0 0 0 0 0 0 0 0 0 0 0
491 32.6940 -43.1840 74.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
492 31.8900 -44.1170 76.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
493 31.3600 -45.1120 76.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
494 32.3840 -43.0420 77.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
495 32.0560 -41.7460 76.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
496 32.0630 -40.8000 77.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
497 1 2 1 0 0 0 0
498 2 3 2 0 0 0 0
499 2 9 1 0 0 0 0
500 3 4 1 0 0 0 0
501 4 5 1 0 0 0 0
502 4 6 2 0 0 0 0
503 6 10 1 0 0 0 0
504 7 6 1 0 0 0 0
505 7 8 1 0 0 0 0
506 9 7 2 0 0 0 0
507 10 12 1 0 0 0 0
508 11 10 1 0 0 0 0
509 12 13 2 0 0 0 0
510 12 14 1 0 0 0 0
511 15 14 1 0 0 0 0
512 15 16 1 0 0 0 0
513 M END
514 > <MODEL>
515 8
516
517 > <REMARK>
518 VINA RESULT: -4.3 3.964 5.892
519 Name =
520 7 active torsions:
521 status: ('A' for Active; 'I' for Inactive)
522 1 A between atoms: C_1 and C_5
523 2 A between atoms: C_2 and C_12
524 3 A between atoms: C_2 and O_15
525 4 A between atoms: C_3 and O_15
526 5 A between atoms: C_4 and C_7
527 6 A between atoms: C_8 and N_13
528 7 A between atoms: C_9 and C_11
529 x y z vdW Elec q Type
530 _______ _______ _______ _____ _____ ______ ____
531
532 > <TORSDO>
533 F 3
534
535 > <SCORE>
536 -4.3
537
538 > <RMSD_LB>
539 3.964
540
541 > <RMSD_UB>
542 5.892
543
544 $$$$
545 pose9
546 OpenBabel09021916093D
547
548 16 16 0 0 0 0 0 0 0 0999 V2000
549 36.2810 -45.5880 74.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
550 34.7970 -45.3090 74.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
551 34.0060 -45.8780 73.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
552 32.6360 -45.6430 73.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
553 31.8340 -46.2940 72.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
554 32.0540 -44.8050 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
555 32.8200 -44.2170 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
556 32.2240 -43.3170 76.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
557 34.1850 -44.4900 75.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
558 30.6450 -44.5600 74.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
559 30.0630 -45.1230 75.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
560 30.0510 -43.6230 73.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
561 30.5710 -43.0480 72.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
562 28.6490 -43.2470 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
563 27.7000 -44.2290 73.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
564 27.2950 -44.1460 72.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
565 2 1 1 0 0 0 0
566 2 9 2 0 0 0 0
567 3 2 1 0 0 0 0
568 4 3 2 0 0 0 0
569 4 6 1 0 0 0 0
570 5 4 1 0 0 0 0
571 6 7 2 0 0 0 0
572 7 9 1 0 0 0 0
573 7 8 1 0 0 0 0
574 10 6 1 0 0 0 0
575 10 11 1 0 0 0 0
576 12 14 1 0 0 0 0
577 12 10 1 0 0 0 0
578 13 12 2 0 0 0 0
579 15 14 1 0 0 0 0
580 16 15 1 0 0 0 0
581 M END
582 > <MODEL>
583 9
584
585 > <REMARK>
586 VINA RESULT: -4.3 3.971 6.363
587 Name =
588 7 active torsions:
589 status: ('A' for Active; 'I' for Inactive)
590 1 A between atoms: C_1 and C_5
591 2 A between atoms: C_2 and C_12
592 3 A between atoms: C_2 and O_15
593 4 A between atoms: C_3 and O_15
594 5 A between atoms: C_4 and C_7
595 6 A between atoms: C_8 and N_13
596 7 A between atoms: C_9 and C_11
597 x y z vdW Elec q Type
598 _______ _______ _______ _____ _____ ______ ____
599
600 > <TORSDO>
601 F 3
602
603 > <SCORE>
604 -4.3
605
606 > <RMSD_LB>
607 3.971
608
609 > <RMSD_UB>
610 6.363
611
612 $$$$