Mercurial > repos > marpiech > norwich_tools_docking

comparison test-data/rdock/sorted.sd @ 2:bd50f811878f draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload
author marpiech
date Mon, 29 Aug 2016 08:10:31 -0400
parents
children
comparison
equal deleted inserted replaced
1:4bc2bd0a402c 2:bd50f811878f
1 1NEM.B
2 rDOCK(R) 3D
3 libRbt.so/2013.1/901 2013/11/27
4 67 70 0 0 0 0 0 0 0 0999 V2000
5 3.3692 -2.0866 -2.0612 O 0 0 0 0 0 0
6 3.5175 -3.0354 -2.1717 H 0 0 0 0 0 0
7 3.0585 -1.8094 -0.6942 C 0 0 0 0 0 0
8 2.6180 -0.3648 -0.4618 C 0 0 0 0 0 0
9 1.3178 -0.1421 -0.9999 O 0 0 0 0 0 0
10 2.4588 0.0226 0.9997 C 0 0 0 0 0 0
11 3.7710 0.1240 1.5575 O 0 0 0 0 0 0
12 1.6983 1.3229 0.8189 C 0 0 0 0 0 0
13 2.5174 2.3547 0.2588 O 0 0 0 0 0 0
14 2.7376 2.1308 -0.6560 H 0 0 0 0 0 0
15 0.6643 0.8520 -0.2106 C 0 0 0 0 0 0
16 3.8484 0.1578 2.9540 C 0 0 0 0 0 0
17 3.1968 1.4497 3.4658 C 0 0 0 0 0 0
18 3.7945 2.6276 2.7836 N 0 3 0 0 0 0
19 4.7786 2.6783 3.0003 H 0 0 0 0 0 0
20 3.6744 2.5356 1.7856 H 0 0 0 0 0 0
21 3.3359 3.4687 3.1015 H 0 0 0 0 0 0
22 3.3192 1.5556 4.9894 C 0 0 0 0 0 0
23 2.4724 0.5938 5.6046 O 0 0 0 0 0 0
24 1.5805 0.6685 5.2386 H 0 0 0 0 0 0
25 4.7648 1.3336 5.4448 C 0 0 0 0 0 0
26 5.5864 2.4160 5.0257 O 0 0 0 0 0 0
27 6.4720 2.3125 5.4006 H 0 0 0 0 0 0
28 5.2910 0.0248 4.8627 C 0 0 0 0 0 0
29 5.1855 0.0554 3.4260 O 0 0 0 0 0 0
30 6.7411 -0.2498 5.2203 C 0 0 0 0 0 0
31 7.2456 -1.4819 4.5744 N 0 3 0 0 0 0
32 7.0495 -1.4476 3.5854 H 0 0 0 0 0 0
33 8.2419 -1.5523 4.7168 H 0 0 0 0 0 0
34 6.7895 -2.2849 4.9807 H 0 0 0 0 0 0
35 -4.0864 -3.3341 4.2240 C 0 0 0 0 0 0
36 -1.5530 -2.2764 1.7359 C 0 0 0 0 0 0
37 -0.7884 -3.5806 1.5222 C 0 0 0 0 0 0
38 -0.0346 -3.5304 0.2467 N 0 3 0 0 0 0
39 0.6675 -2.8070 0.2987 H 0 0 0 0 0 0
40 0.4112 -4.4204 0.0844 H 0 0 0 0 0 0
41 -0.6697 -3.3291 -0.5117 H 0 0 0 0 0 0
42 -1.7553 -4.7566 1.4906 C 0 0 0 0 0 0
43 -1.0268 -5.9687 1.3695 O 0 0 0 0 0 0
44 -0.6852 -6.0511 0.4683 H 0 0 0 0 0 0
45 -2.5867 -4.7691 2.7714 C 0 0 0 0 0 0
46 -3.5396 -5.8230 2.7194 O 0 0 0 0 0 0
47 -4.1060 -5.7843 3.5022 H 0 0 0 0 0 0
48 -4.5070 -1.9420 4.5034 N 0 3 0 0 0 0
49 -3.8079 -1.3027 4.1543 H 0 0 0 0 0 0
50 -5.3881 -1.7591 4.0468 H 0 0 0 0 0 0
51 -4.6111 -1.8158 5.4985 H 0 0 0 0 0 0
52 -3.3069 -3.4307 2.9241 C 0 0 0 0 0 0
53 -2.3522 -2.3499 2.9136 O 0 0 0 0 0 0
54 -3.4794 1.6666 -1.2328 C 0 0 0 0 0 0
55 -3.9069 3.0755 -1.3923 N 0 3 0 0 0 0
56 -4.9145 3.1216 -1.4085 H 0 0 0 0 0 0
57 -3.5576 3.6228 -0.6194 H 0 0 0 0 0 0
58 -3.5394 3.4427 -2.2571 H 0 0 0 0 0 0
59 -4.5095 0.8993 -0.4117 C 0 0 0 0 0 0
60 -4.0818 -0.5513 -0.2377 C 0 0 0 0 0 0
61 -5.1038 -1.2261 0.5499 N 0 3 0 0 0 0
62 -5.2382 -0.7331 1.4198 H 0 0 0 0 0 0
63 -5.9712 -1.2411 0.0339 H 0 0 0 0 0 0
64 -4.8103 -2.1720 0.7413 H 0 0 0 0 0 0
65 -2.7267 -0.6105 0.4633 C 0 0 0 0 0 0
66 -2.3160 -1.9850 0.5989 O 0 0 0 0 0 0
67 -1.6669 0.1625 -0.3340 C 0 0 0 0 0 0
68 -0.4301 0.1755 0.4041 O 0 0 0 0 0 0
69 -2.0980 1.6057 -0.5831 C 0 0 0 0 0 0
70 -1.1494 2.2452 -1.4267 O 0 0 0 0 0 0
71 -1.4159 3.1630 -1.5749 H 0 0 0 0 0 0
72 1 2 1 0 0 0
73 1 3 1 0 0 0
74 3 4 1 0 0 0
75 4 6 1 0 0 0
76 4 5 1 0 0 0
77 5 11 1 0 0 0
78 6 8 1 0 0 0
79 6 7 1 0 0 0
80 7 12 1 0 0 0
81 8 11 1 0 0 0
82 8 9 1 0 0 0
83 9 10 1 0 0 0
84 11 64 1 0 0 0
85 12 13 1 0 0 0
86 12 25 1 0 0 0
87 13 18 1 0 0 0
88 13 14 1 0 0 0
89 14 17 1 0 0 0
90 14 16 1 0 0 0
91 14 15 1 0 0 0
92 18 21 1 0 0 0
93 18 19 1 0 0 0
94 19 20 1 0 0 0
95 21 24 1 0 0 0
96 21 22 1 0 0 0
97 22 23 1 0 0 0
98 24 26 1 0 0 0
99 24 25 1 0 0 0
100 26 27 1 0 0 0
101 27 30 1 0 0 0
102 27 29 1 0 0 0
103 27 28 1 0 0 0
104 31 48 1 0 0 0
105 31 44 1 0 0 0
106 32 33 1 0 0 0
107 32 49 1 0 0 0
108 32 62 1 0 0 0
109 33 38 1 0 0 0
110 33 34 1 0 0 0
111 34 37 1 0 0 0
112 34 36 1 0 0 0
113 34 35 1 0 0 0
114 38 41 1 0 0 0
115 38 39 1 0 0 0
116 39 40 1 0 0 0
117 41 48 1 0 0 0
118 41 42 1 0 0 0
119 42 43 1 0 0 0
120 44 47 1 0 0 0
121 44 46 1 0 0 0
122 44 45 1 0 0 0
123 48 49 1 0 0 0
124 50 55 1 0 0 0
125 50 65 1 0 0 0
126 50 51 1 0 0 0
127 51 54 1 0 0 0
128 51 53 1 0 0 0
129 51 52 1 0 0 0
130 55 56 1 0 0 0
131 56 61 1 0 0 0
132 56 57 1 0 0 0
133 57 60 1 0 0 0
134 57 59 1 0 0 0
135 57 58 1 0 0 0
136 61 63 1 0 0 0
137 61 62 1 0 0 0
138 63 65 1 0 0 0
139 63 64 1 0 0 0
140 65 66 1 0 0 0
141 66 67 1 0 0 0
142 M END
143 > <CHROM.0>
144 83.98990328
145
146 > <CHROM.1>
147 -171.97000845,71.65369087,-165.33293284,-65.91201688,68.09290867,-89.26146220
148 -62.08493898,-51.17185705,173.85545674,-176.51762972,51.28504284,166.59979688
149 -33.25534527,-160.13676203,64.08932444,-73.58447221,-175.77242708,-31.26699599
150 -55.63988524,-147.94220033,179.60466690,58.57491435,0.39699119,-0.65939634
151 1.67031065,0.05125035,-0.41187170,-0.63156177
152
153 > <Name>
154 1NEM.B
155
156 > <RI>
157 3.89357e+07
158
159 > <Rbt.Current_Directory>
160 /tmp/tmpkSNM9f/job_working_directory/000/8/working
161
162 > <Rbt.Executable>
163 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
164
165 > <Rbt.Library>
166 libRbt.so (2013.1, Build901 2013/11/27)
167
168 > <Rbt.Parameter_File>
169 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
170
171 > <Rbt.Receptor>
172 new.prm
173
174 > <SCORE>
175 -49.0041
176
177 > <SCORE.INTER>
178 -52.4205
179
180 > <SCORE.INTER.CONST>
181 1
182
183 > <SCORE.INTER.POLAR>
184 -9.26282
185
186 > <SCORE.INTER.REPUL>
187 0.241491
188
189 > <SCORE.INTER.ROT>
190 9
191
192 > <SCORE.INTER.VDW>
193 -36.5344
194
195 > <SCORE.INTER.norm>
196 -1.24811
197
198 > <SCORE.INTRA>
199 1.6882
200
201 > <SCORE.INTRA.DIHEDRAL>
202 -4.5042
203
204 > <SCORE.INTRA.DIHEDRAL.0>
205 22.4324
206
207 > <SCORE.INTRA.POLAR>
208 -0.0633534
209
210 > <SCORE.INTRA.POLAR.0>
211 -1.83749
212
213 > <SCORE.INTRA.REPUL>
214 0
215
216 > <SCORE.INTRA.REPUL.0>
217 0
218
219 > <SCORE.INTRA.VDW>
220 4.1557
221
222 > <SCORE.INTRA.VDW.0>
223 -7.61953
224
225 > <SCORE.INTRA.norm>
226 0.0401953
227
228 > <SCORE.RESTR>
229 0
230
231 > <SCORE.RESTR.CAVITY>
232 0
233
234 > <SCORE.RESTR.norm>
235 0
236
237 > <SCORE.SYSTEM>
238 1.72819
239
240 > <SCORE.SYSTEM.CONST>
241 0
242
243 > <SCORE.SYSTEM.DIHEDRAL>
244 2.52786
245
246 > <SCORE.SYSTEM.VDW>
247 0.464266
248
249 > <SCORE.SYSTEM.norm>
250 0.0411475
251
252 > <SCORE.heavy>
253 42
254
255 > <SCORE.norm>
256 -1.16677
257
258 $$$$
259 1NEM.B
260 rDOCK(R) 3D
261 libRbt.so/2013.1/901 2013/11/27
262 67 70 0 0 0 0 0 0 0 0999 V2000
263 2.9395 -3.4752 3.0724 O 0 0 0 0 0 0
264 3.7589 -3.0249 2.8271 H 0 0 0 0 0 0
265 1.8282 -2.6138 2.8174 C 0 0 0 0 0 0
266 1.9056 -1.9244 1.4560 C 0 0 0 0 0 0
267 0.6374 -1.9467 0.8074 O 0 0 0 0 0 0
268 2.2389 -0.4421 1.5135 C 0 0 0 0 0 0
269 3.6186 -0.3305 1.8703 O 0 0 0 0 0 0
270 1.8752 -0.0618 0.0905 C 0 0 0 0 0 0
271 2.7943 -0.6020 -0.8649 O 0 0 0 0 0 0
272 3.6338 -0.1247 -0.8105 H 0 0 0 0 0 0
273 0.5251 -0.7815 -0.0100 C 0 0 0 0 0 0
274 3.8928 -0.1449 3.2295 C 0 0 0 0 0 0
275 3.2896 1.1891 3.6899 C 0 0 0 0 0 0
276 3.7556 2.2914 2.8077 N 0 3 0 0 0 0
277 3.5159 2.0803 1.8507 H 0 0 0 0 0 0
278 3.3103 3.1544 3.0832 H 0 0 0 0 0 0
279 4.7568 2.3880 2.8908 H 0 0 0 0 0 0
280 3.6246 1.4607 5.1601 C 0 0 0 0 0 0
281 2.8973 0.5639 5.9892 O 0 0 0 0 0 0
282 3.2329 -0.3343 5.8647 H 0 0 0 0 0 0
283 5.1251 1.3019 5.4237 C 0 0 0 0 0 0
284 5.8525 2.3396 4.7784 O 0 0 0 0 0 0
285 5.7378 3.1661 5.2676 H 0 0 0 0 0 0
286 5.5948 -0.0577 4.9140 C 0 0 0 0 0 0
287 5.2855 -0.1839 3.5124 O 0 0 0 0 0 0
288 7.0872 -0.2792 5.0863 C 0 0 0 0 0 0
289 7.4884 -1.6536 4.7122 N 0 3 0 0 0 0
290 7.5297 -1.7300 3.7072 H 0 0 0 0 0 0
291 8.3967 -1.8564 5.1017 H 0 0 0 0 0 0
292 6.8128 -2.3105 5.0727 H 0 0 0 0 0 0
293 -4.5178 -1.6862 4.5625 C 0 0 0 0 0 0
294 -2.1934 -2.0375 1.6987 C 0 0 0 0 0 0
295 -2.0510 -3.5555 1.6201 C 0 0 0 0 0 0
296 -1.5474 -3.9552 0.2843 N 0 3 0 0 0 0
297 -1.5134 -4.9623 0.2248 H 0 0 0 0 0 0
298 -2.1645 -3.5971 -0.4286 H 0 0 0 0 0 0
299 -0.6210 -3.5785 0.1474 H 0 0 0 0 0 0
300 -3.3965 -4.2226 1.8721 C 0 0 0 0 0 0
301 -3.2359 -5.6329 1.8734 O 0 0 0 0 0 0
302 -2.6406 -5.8891 2.5914 H 0 0 0 0 0 0
303 -3.9546 -3.7562 3.2148 C 0 0 0 0 0 0
304 -5.2423 -4.3207 3.4259 O 0 0 0 0 0 0
305 -5.8019 -4.1431 2.6576 H 0 0 0 0 0 0
306 -5.9497 -1.9786 4.8010 N 0 3 0 0 0 0
307 -6.0845 -2.9776 4.8570 H 0 0 0 0 0 0
308 -6.2403 -1.5508 5.6674 H 0 0 0 0 0 0
309 -6.4995 -1.6073 4.0413 H 0 0 0 0 0 0
310 -4.0528 -2.2319 3.2235 C 0 0 0 0 0 0
311 -2.7626 -1.6502 2.9465 O 0 0 0 0 0 0
312 -2.8924 2.1808 -1.3681 C 0 0 0 0 0 0
313 -2.9006 3.6458 -1.5851 N 0 3 0 0 0 0
314 -2.0821 3.9125 -2.1111 H 0 0 0 0 0 0
315 -3.7299 3.9052 -2.0988 H 0 0 0 0 0 0
316 -2.8962 4.1179 -0.6935 H 0 0 0 0 0 0
317 -4.1631 1.7545 -0.6416 C 0 0 0 0 0 0
318 -4.1674 0.2500 -0.4095 C 0 0 0 0 0 0
319 -5.4019 -0.0908 0.2833 N 0 3 0 0 0 0
320 -5.6897 0.6857 0.8593 H 0 0 0 0 0 0
321 -6.1228 -0.2935 -0.3936 H 0 0 0 0 0 0
322 -5.2484 -0.9014 0.8637 H 0 0 0 0 0 0
323 -2.9493 -0.1489 0.4202 C 0 0 0 0 0 0
324 -2.9456 -1.5771 0.6113 O 0 0 0 0 0 0
325 -1.6509 0.2756 -0.2799 C 0 0 0 0 0 0
326 -0.5296 -0.0203 0.5744 O 0 0 0 0 0 0
327 -1.6450 1.7711 -0.5868 C 0 0 0 0 0 0
328 -0.4854 2.0958 -1.3421 O 0 0 0 0 0 0
329 0.3053 1.8700 -0.8331 H 0 0 0 0 0 0
330 1 2 1 0 0 0
331 1 3 1 0 0 0
332 3 4 1 0 0 0
333 4 6 1 0 0 0
334 4 5 1 0 0 0
335 5 11 1 0 0 0
336 6 8 1 0 0 0
337 6 7 1 0 0 0
338 7 12 1 0 0 0
339 8 11 1 0 0 0
340 8 9 1 0 0 0
341 9 10 1 0 0 0
342 11 64 1 0 0 0
343 12 13 1 0 0 0
344 12 25 1 0 0 0
345 13 18 1 0 0 0
346 13 14 1 0 0 0
347 14 17 1 0 0 0
348 14 16 1 0 0 0
349 14 15 1 0 0 0
350 18 21 1 0 0 0
351 18 19 1 0 0 0
352 19 20 1 0 0 0
353 21 24 1 0 0 0
354 21 22 1 0 0 0
355 22 23 1 0 0 0
356 24 26 1 0 0 0
357 24 25 1 0 0 0
358 26 27 1 0 0 0
359 27 30 1 0 0 0
360 27 29 1 0 0 0
361 27 28 1 0 0 0
362 31 48 1 0 0 0
363 31 44 1 0 0 0
364 32 33 1 0 0 0
365 32 49 1 0 0 0
366 32 62 1 0 0 0
367 33 38 1 0 0 0
368 33 34 1 0 0 0
369 34 37 1 0 0 0
370 34 36 1 0 0 0
371 34 35 1 0 0 0
372 38 41 1 0 0 0
373 38 39 1 0 0 0
374 39 40 1 0 0 0
375 41 48 1 0 0 0
376 41 42 1 0 0 0
377 42 43 1 0 0 0
378 44 47 1 0 0 0
379 44 46 1 0 0 0
380 44 45 1 0 0 0
381 48 49 1 0 0 0
382 50 55 1 0 0 0
383 50 65 1 0 0 0
384 50 51 1 0 0 0
385 51 54 1 0 0 0
386 51 53 1 0 0 0
387 51 52 1 0 0 0
388 55 56 1 0 0 0
389 56 61 1 0 0 0
390 56 57 1 0 0 0
391 57 60 1 0 0 0
392 57 59 1 0 0 0
393 57 58 1 0 0 0
394 61 63 1 0 0 0
395 61 62 1 0 0 0
396 63 65 1 0 0 0
397 63 64 1 0 0 0
398 65 66 1 0 0 0
399 66 67 1 0 0 0
400 M END
401 > <CHROM.0>
402 -64.84400808
403
404 > <CHROM.1>
405 45.35497807,136.62341218,-95.20773406,-63.15522706,-72.46941201,-121.59327528
406 56.60024549,68.57538623,74.68476118,174.16951584,77.70395622,-71.35747371
407 63.73193462,-168.87209562,-176.42900702,62.01485161,-52.11198381,-176.85929109
408 -30.28248350,-158.74576928,127.77708567,177.70853131,0.10114651,-0.73453344
409 2.03778476,0.03893883,0.33747237,2.45409645
410
411 > <Name>
412 1NEM.B
413
414 > <RI>
415 3.89357e+07
416
417 > <Rbt.Current_Directory>
418 /tmp/tmpkSNM9f/job_working_directory/000/8/working
419
420 > <Rbt.Executable>
421 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
422
423 > <Rbt.Library>
424 libRbt.so (2013.1, Build901 2013/11/27)
425
426 > <Rbt.Parameter_File>
427 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
428
429 > <Rbt.Receptor>
430 new.prm
431
432 > <SCORE>
433 -43.9074
434
435 > <SCORE.INTER>
436 -50.4363
437
438 > <SCORE.INTER.CONST>
439 1
440
441 > <SCORE.INTER.POLAR>
442 -8.45165
443
444 > <SCORE.INTER.REPUL>
445 0.169343
446
447 > <SCORE.INTER.ROT>
448 9
449
450 > <SCORE.INTER.VDW>
451 -36.9474
452
453 > <SCORE.INTER.norm>
454 -1.20086
455
456 > <SCORE.INTRA>
457 6.61383
458
459 > <SCORE.INTRA.DIHEDRAL>
460 10.0833
461
462 > <SCORE.INTRA.DIHEDRAL.0>
463 22.4324
464
465 > <SCORE.INTRA.POLAR>
466 0.0778515
467
468 > <SCORE.INTRA.POLAR.0>
469 -1.83749
470
471 > <SCORE.INTRA.REPUL>
472 0
473
474 > <SCORE.INTRA.REPUL.0>
475 0
476
477 > <SCORE.INTRA.VDW>
478 1.30751
479
480 > <SCORE.INTRA.VDW.0>
481 -7.61953
482
483 > <SCORE.INTRA.norm>
484 0.157472
485
486 > <SCORE.RESTR>
487 0
488
489 > <SCORE.RESTR.CAVITY>
490 0
491
492 > <SCORE.RESTR.norm>
493 0
494
495 > <SCORE.SYSTEM>
496 -0.0849184
497
498 > <SCORE.SYSTEM.CONST>
499 0
500
501 > <SCORE.SYSTEM.DIHEDRAL>
502 0.246925
503
504 > <SCORE.SYSTEM.VDW>
505 -0.208381
506
507 > <SCORE.SYSTEM.norm>
508 -0.00202187
509
510 > <SCORE.heavy>
511 42
512
513 > <SCORE.norm>
514 -1.04541
515
516 $$$$
517 1NEM.B
518 rDOCK(R) 3D
519 libRbt.so/2013.1/901 2013/11/27
520 67 70 0 0 0 0 0 0 0 0999 V2000
521 3.3759 -2.1490 3.3277 O 0 0 0 0 0 0
522 3.3481 -2.6619 4.1466 H 0 0 0 0 0 0
523 2.2211 -2.4467 2.5402 C 0 0 0 0 0 0
524 2.2220 -1.7395 1.1857 C 0 0 0 0 0 0
525 0.9527 -1.8651 0.5512 O 0 0 0 0 0 0
526 2.4266 -0.2346 1.2559 C 0 0 0 0 0 0
527 3.7957 -0.0076 1.5984 O 0 0 0 0 0 0
528 2.0141 0.1270 -0.1587 C 0 0 0 0 0 0
529 2.9648 -0.3219 -1.1302 O 0 0 0 0 0 0
530 2.7457 0.0545 -1.9938 H 0 0 0 0 0 0
531 0.7302 -0.7058 -0.2519 C 0 0 0 0 0 0
532 4.0499 1.0777 2.4438 C 0 0 0 0 0 0
533 5.5572 1.1618 2.7201 C 0 0 0 0 0 0
534 6.0577 -0.1451 3.2220 N 0 3 0 0 0 0
535 5.8091 -0.2495 4.1942 H 0 0 0 0 0 0
536 5.6421 -0.8931 2.6866 H 0 0 0 0 0 0
537 7.0618 -0.1800 3.1255 H 0 0 0 0 0 0
538 5.8701 2.3004 3.6963 C 0 0 0 0 0 0
539 5.6691 3.5512 3.0515 O 0 0 0 0 0 0
540 4.7275 3.6714 2.8675 H 0 0 0 0 0 0
541 4.9855 2.2176 4.9441 C 0 0 0 0 0 0
542 5.3362 1.0812 5.7237 O 0 0 0 0 0 0
543 4.8290 1.0861 6.5473 H 0 0 0 0 0 0
544 3.5194 2.1320 4.5292 C 0 0 0 0 0 0
545 3.3253 0.9962 3.6643 O 0 0 0 0 0 0
546 2.5707 1.9920 5.7067 C 0 0 0 0 0 0
547 2.1220 0.5939 5.8912 N 0 3 0 0 0 0
548 1.9271 0.1818 4.9914 H 0 0 0 0 0 0
549 2.8479 0.0660 6.3521 H 0 0 0 0 0 0
550 1.2860 0.5815 6.4559 H 0 0 0 0 0 0
551 -4.2175 -2.5918 4.3831 C 0 0 0 0 0 0
552 -1.5856 -2.4401 1.7797 C 0 0 0 0 0 0
553 -1.1059 -3.8894 1.7617 C 0 0 0 0 0 0
554 -0.3897 -4.1772 0.4961 N 0 3 0 0 0 0
555 -1.0477 -4.5029 -0.1966 H 0 0 0 0 0 0
556 0.0585 -3.3366 0.1648 H 0 0 0 0 0 0
557 0.3078 -4.8886 0.6585 H 0 0 0 0 0 0
558 -2.2909 -4.8362 1.8971 C 0 0 0 0 0 0
559 -1.8256 -6.1757 1.9572 O 0 0 0 0 0 0
560 -1.3002 -6.3703 1.1687 H 0 0 0 0 0 0
561 -3.0754 -4.4952 3.1621 C 0 0 0 0 0 0
562 -4.2226 -5.3295 3.2595 O 0 0 0 0 0 0
563 -4.8292 -5.1292 2.5336 H 0 0 0 0 0 0
564 -4.8736 -1.2755 4.2107 N 0 3 0 0 0 0
565 -4.2472 -0.6478 3.7281 H 0 0 0 0 0 0
566 -5.7182 -1.3892 3.6705 H 0 0 0 0 0 0
567 -5.1018 -0.8928 5.1155 H 0 0 0 0 0 0
568 -3.5063 -3.0306 3.1148 C 0 0 0 0 0 0
569 -2.3536 -2.1795 2.9516 O 0 0 0 0 0 0
570 -3.3958 1.4433 -1.3464 C 0 0 0 0 0 0
571 -3.7986 2.8533 -1.5537 N 0 3 0 0 0 0
572 -3.4765 3.1658 -2.4573 H 0 0 0 0 0 0
573 -4.8045 2.9255 -1.5119 H 0 0 0 0 0 0
574 -3.3901 3.4292 -0.8332 H 0 0 0 0 0 0
575 -4.4422 0.7206 -0.5057 C 0 0 0 0 0 0
576 -4.0399 -0.7304 -0.2825 C 0 0 0 0 0 0
577 -5.0765 -1.3619 0.5218 N 0 3 0 0 0 0
578 -5.1214 -0.9141 1.4246 H 0 0 0 0 0 0
579 -5.9671 -1.2699 0.0556 H 0 0 0 0 0 0
580 -4.8595 -2.3397 0.6418 H 0 0 0 0 0 0
581 -2.6889 -0.7895 0.4265 C 0 0 0 0 0 0
582 -2.3023 -2.1656 0.6087 O 0 0 0 0 0 0
583 -1.6129 -0.0610 -0.3905 C 0 0 0 0 0 0
584 -0.3792 -0.0447 0.3527 O 0 0 0 0 0 0
585 -2.0183 1.3804 -0.6885 C 0 0 0 0 0 0
586 -1.0555 1.9760 -1.5480 O 0 0 0 0 0 0
587 -1.2896 2.9014 -1.7031 H 0 0 0 0 0 0
588 1 2 1 0 0 0
589 1 3 1 0 0 0
590 3 4 1 0 0 0
591 4 6 1 0 0 0
592 4 5 1 0 0 0
593 5 11 1 0 0 0
594 6 8 1 0 0 0
595 6 7 1 0 0 0
596 7 12 1 0 0 0
597 8 11 1 0 0 0
598 8 9 1 0 0 0
599 9 10 1 0 0 0
600 11 64 1 0 0 0
601 12 13 1 0 0 0
602 12 25 1 0 0 0
603 13 18 1 0 0 0
604 13 14 1 0 0 0
605 14 17 1 0 0 0
606 14 16 1 0 0 0
607 14 15 1 0 0 0
608 18 21 1 0 0 0
609 18 19 1 0 0 0
610 19 20 1 0 0 0
611 21 24 1 0 0 0
612 21 22 1 0 0 0
613 22 23 1 0 0 0
614 24 26 1 0 0 0
615 24 25 1 0 0 0
616 26 27 1 0 0 0
617 27 30 1 0 0 0
618 27 29 1 0 0 0
619 27 28 1 0 0 0
620 31 48 1 0 0 0
621 31 44 1 0 0 0
622 32 33 1 0 0 0
623 32 49 1 0 0 0
624 32 62 1 0 0 0
625 33 38 1 0 0 0
626 33 34 1 0 0 0
627 34 37 1 0 0 0
628 34 36 1 0 0 0
629 34 35 1 0 0 0
630 38 41 1 0 0 0
631 38 39 1 0 0 0
632 39 40 1 0 0 0
633 41 48 1 0 0 0
634 41 42 1 0 0 0
635 42 43 1 0 0 0
636 44 47 1 0 0 0
637 44 46 1 0 0 0
638 44 45 1 0 0 0
639 48 49 1 0 0 0
640 50 55 1 0 0 0
641 50 65 1 0 0 0
642 50 51 1 0 0 0
643 51 54 1 0 0 0
644 51 53 1 0 0 0
645 51 52 1 0 0 0
646 55 56 1 0 0 0
647 56 61 1 0 0 0
648 56 57 1 0 0 0
649 57 60 1 0 0 0
650 57 59 1 0 0 0
651 57 58 1 0 0 0
652 61 63 1 0 0 0
653 61 62 1 0 0 0
654 63 65 1 0 0 0
655 63 64 1 0 0 0
656 65 66 1 0 0 0
657 66 67 1 0 0 0
658 M END
659 > <CHROM.0>
660 -164.43480256
661
662 > <CHROM.1>
663 -176.63941960,-169.14840666,-143.53790284,179.25697343,-170.46121037,-110.25692190
664 -77.69982735,67.50820104,174.73647620,-101.03036555,-41.24291459,-167.95696366
665 -43.84700555,-173.46465498,-89.61857357,-57.13549127,-65.56565675,-147.34222042
666 -63.11821542,-145.99073815,118.55362533,60.47511733,0.23031791,-0.71914196
667 1.89988553,-0.13816358,0.44804678,2.47423268
668
669 > <Name>
670 1NEM.B
671
672 > <RI>
673 3.89357e+07
674
675 > <Rbt.Current_Directory>
676 /tmp/tmpkSNM9f/job_working_directory/000/8/working
677
678 > <Rbt.Executable>
679 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
680
681 > <Rbt.Library>
682 libRbt.so (2013.1, Build901 2013/11/27)
683
684 > <Rbt.Parameter_File>
685 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
686
687 > <Rbt.Receptor>
688 new.prm
689
690 > <SCORE>
691 -43.4042
692
693 > <SCORE.INTER>
694 -49.5607
695
696 > <SCORE.INTER.CONST>
697 1
698
699 > <SCORE.INTER.POLAR>
700 -8.33501
701
702 > <SCORE.INTER.REPUL>
703 1.01632
704
705 > <SCORE.INTER.ROT>
706 9
707
708 > <SCORE.INTER.VDW>
709 -40.7033
710
711 > <SCORE.INTER.norm>
712 -1.18002
713
714 > <SCORE.INTRA>
715 5.88791
716
717 > <SCORE.INTRA.DIHEDRAL>
718 13.2129
719
720 > <SCORE.INTRA.DIHEDRAL.0>
721 22.4324
722
723 > <SCORE.INTRA.POLAR>
724 -0.310291
725
726 > <SCORE.INTRA.POLAR.0>
727 -1.83749
728
729 > <SCORE.INTRA.REPUL>
730 0.0613294
731
732 > <SCORE.INTRA.REPUL.0>
733 0
734
735 > <SCORE.INTRA.VDW>
736 0.0297987
737
738 > <SCORE.INTRA.VDW.0>
739 -7.61953
740
741 > <SCORE.INTRA.norm>
742 0.140188
743
744 > <SCORE.RESTR>
745 0
746
747 > <SCORE.RESTR.CAVITY>
748 0
749
750 > <SCORE.RESTR.norm>
751 0
752
753 > <SCORE.SYSTEM>
754 0.268649
755
756 > <SCORE.SYSTEM.CONST>
757 0
758
759 > <SCORE.SYSTEM.DIHEDRAL>
760 1.2242
761
762 > <SCORE.SYSTEM.VDW>
763 -0.343453
764
765 > <SCORE.SYSTEM.norm>
766 0.00639641
767
768 > <SCORE.heavy>
769 42
770
771 > <SCORE.norm>
772 -1.03343
773
774 $$$$
775 1NEM.B
776 rDOCK(R) 3D
777 libRbt.so/2013.1/901 2013/11/27
778 67 70 0 0 0 0 0 0 0 0999 V2000
779 1.7224 -3.0177 1.6117 O 0 0 0 0 0 0
780 1.9952 -3.7377 2.1962 H 0 0 0 0 0 0
781 2.7634 -2.7486 0.6703 C 0 0 0 0 0 0
782 2.4860 -1.5189 -0.1931 C 0 0 0 0 0 0
783 1.1692 -1.5701 -0.7342 O 0 0 0 0 0 0
784 2.4994 -0.1985 0.5605 C 0 0 0 0 0 0
785 3.8609 0.0913 0.8855 O 0 0 0 0 0 0
786 1.8531 0.6822 -0.4925 C 0 0 0 0 0 0
787 2.7122 0.8992 -1.6169 O 0 0 0 0 0 0
788 2.8790 0.0572 -2.0627 H 0 0 0 0 0 0
789 0.6888 -0.2342 -0.8864 C 0 0 0 0 0 0
790 4.0709 1.1264 1.8030 C 0 0 0 0 0 0
791 5.5426 1.5586 1.7502 C 0 0 0 0 0 0
792 6.4279 0.3785 1.9343 N 0 3 0 0 0 0
793 7.3679 0.6166 1.6556 H 0 0 0 0 0 0
794 6.4248 0.1033 2.9055 H 0 0 0 0 0 0
795 6.0917 -0.3857 1.3670 H 0 0 0 0 0 0
796 5.8285 2.6482 2.7886 C 0 0 0 0 0 0
797 5.2026 3.8614 2.3927 O 0 0 0 0 0 0
798 5.5091 4.1091 1.5097 H 0 0 0 0 0 0
799 5.3223 2.2374 4.1748 C 0 0 0 0 0 0
800 6.0977 1.1599 4.6844 O 0 0 0 0 0 0
801 5.9242 1.0569 5.6304 H 0 0 0 0 0 0
802 3.8554 1.8263 4.0845 C 0 0 0 0 0 0
803 3.7085 0.7591 3.1277 O 0 0 0 0 0 0
804 3.2840 1.3506 5.4086 C 0 0 0 0 0 0
805 3.5525 -0.0858 5.6419 N 0 3 0 0 0 0
806 3.3355 -0.6084 4.8067 H 0 0 0 0 0 0
807 4.5263 -0.2125 5.8736 H 0 0 0 0 0 0
808 2.9792 -0.4151 6.4040 H 0 0 0 0 0 0
809 -4.0445 -2.7055 4.5066 C 0 0 0 0 0 0
810 -1.6110 -2.3656 1.7335 C 0 0 0 0 0 0
811 -1.0748 -3.7918 1.6364 C 0 0 0 0 0 0
812 -0.4384 -4.0120 0.3157 N 0 3 0 0 0 0
813 -1.1023 -4.4435 -0.3102 H 0 0 0 0 0 0
814 -0.1423 -3.1268 -0.0665 H 0 0 0 0 0 0
815 0.3630 -4.6160 0.4250 H 0 0 0 0 0 0
816 -2.2077 -4.7922 1.8232 C 0 0 0 0 0 0
817 -1.6849 -6.1117 1.8084 O 0 0 0 0 0 0
818 -1.2175 -6.2641 0.9754 H 0 0 0 0 0 0
819 -2.9144 -4.5220 3.1497 C 0 0 0 0 0 0
820 -4.0168 -5.4073 3.2996 O 0 0 0 0 0 0
821 -4.4861 -5.2014 4.1196 H 0 0 0 0 0 0
822 -4.7785 -1.4224 4.4175 N 0 3 0 0 0 0
823 -4.9830 -1.0864 5.3473 H 0 0 0 0 0 0
824 -4.2114 -0.7439 3.9316 H 0 0 0 0 0 0
825 -5.6408 -1.5630 3.9136 H 0 0 0 0 0 0
826 -3.4070 -3.0764 3.1789 C 0 0 0 0 0 0
827 -2.3044 -2.1723 2.9635 O 0 0 0 0 0 0
828 -3.5020 1.4996 -1.3744 C 0 0 0 0 0 0
829 -3.8315 2.9246 -1.6066 N 0 3 0 0 0 0
830 -3.4455 3.4849 -0.8617 H 0 0 0 0 0 0
831 -3.4395 3.2214 -2.4882 H 0 0 0 0 0 0
832 -4.8336 3.0389 -1.6289 H 0 0 0 0 0 0
833 -4.4816 0.8943 -0.3754 C 0 0 0 0 0 0
834 -4.1534 -0.5709 -0.1251 C 0 0 0 0 0 0
835 -5.1217 -1.0877 0.8317 N 0 3 0 0 0 0
836 -5.0897 -0.5345 1.6747 H 0 0 0 0 0 0
837 -6.0477 -1.0401 0.4327 H 0 0 0 0 0 0
838 -4.8990 -2.0469 1.0502 H 0 0 0 0 0 0
839 -2.7316 -0.6974 0.4168 C 0 0 0 0 0 0
840 -2.4190 -2.0886 0.6242 O 0 0 0 0 0 0
841 -1.7193 -0.0874 -0.5627 C 0 0 0 0 0 0
842 -0.4042 -0.1286 0.0233 O 0 0 0 0 0 0
843 -2.0606 1.3651 -0.8861 C 0 0 0 0 0 0
844 -1.1746 1.8490 -1.8868 O 0 0 0 0 0 0
845 -1.2890 2.8043 -1.9848 H 0 0 0 0 0 0
846 1 2 1 0 0 0
847 1 3 1 0 0 0
848 3 4 1 0 0 0
849 4 6 1 0 0 0
850 4 5 1 0 0 0
851 5 11 1 0 0 0
852 6 8 1 0 0 0
853 6 7 1 0 0 0
854 7 12 1 0 0 0
855 8 11 1 0 0 0
856 8 9 1 0 0 0
857 9 10 1 0 0 0
858 11 64 1 0 0 0
859 12 13 1 0 0 0
860 12 25 1 0 0 0
861 13 18 1 0 0 0
862 13 14 1 0 0 0
863 14 17 1 0 0 0
864 14 16 1 0 0 0
865 14 15 1 0 0 0
866 18 21 1 0 0 0
867 18 19 1 0 0 0
868 19 20 1 0 0 0
869 21 24 1 0 0 0
870 21 22 1 0 0 0
871 22 23 1 0 0 0
872 24 26 1 0 0 0
873 24 25 1 0 0 0
874 26 27 1 0 0 0
875 27 30 1 0 0 0
876 27 29 1 0 0 0
877 27 28 1 0 0 0
878 31 48 1 0 0 0
879 31 44 1 0 0 0
880 32 33 1 0 0 0
881 32 49 1 0 0 0
882 32 62 1 0 0 0
883 33 38 1 0 0 0
884 33 34 1 0 0 0
885 34 37 1 0 0 0
886 34 36 1 0 0 0
887 34 35 1 0 0 0
888 38 41 1 0 0 0
889 38 39 1 0 0 0
890 39 40 1 0 0 0
891 41 48 1 0 0 0
892 41 42 1 0 0 0
893 42 43 1 0 0 0
894 44 47 1 0 0 0
895 44 46 1 0 0 0
896 44 45 1 0 0 0
897 48 49 1 0 0 0
898 50 55 1 0 0 0
899 50 65 1 0 0 0
900 50 51 1 0 0 0
901 51 54 1 0 0 0
902 51 53 1 0 0 0
903 51 52 1 0 0 0
904 55 56 1 0 0 0
905 56 61 1 0 0 0
906 56 57 1 0 0 0
907 57 60 1 0 0 0
908 57 59 1 0 0 0
909 57 58 1 0 0 0
910 61 63 1 0 0 0
911 61 62 1 0 0 0
912 63 65 1 0 0 0
913 63 64 1 0 0 0
914 65 66 1 0 0 0
915 66 67 1 0 0 0
916 M END
917 > <CHROM.0>
918 -59.32037488
919
920 > <CHROM.1>
921 -173.44160245,-48.68451110,-167.94209422,-164.70809379,63.84895141,-107.65450885
922 164.89250945,-56.53391290,165.78897064,-85.32360717,-46.41437773,-167.25165282
923 -165.49556221,-165.80515276,-95.99546764,-57.78352364,-177.16314963,81.46223463
924 -57.23908138,-144.35754108,150.51410541,67.35859490,0.30719341,-0.66862171
925 1.48031637,-0.20932857,0.37980178,2.42308214
926
927 > <Name>
928 1NEM.B
929
930 > <RI>
931 3.89357e+07
932
933 > <Rbt.Current_Directory>
934 /tmp/tmpkSNM9f/job_working_directory/000/8/working
935
936 > <Rbt.Executable>
937 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
938
939 > <Rbt.Library>
940 libRbt.so (2013.1, Build901 2013/11/27)
941
942 > <Rbt.Parameter_File>
943 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
944
945 > <Rbt.Receptor>
946 new.prm
947
948 > <SCORE>
949 -40.6071
950
951 > <SCORE.INTER>
952 -42.9199
953
954 > <SCORE.INTER.CONST>
955 1
956
957 > <SCORE.INTER.POLAR>
958 -6.83573
959
960 > <SCORE.INTER.REPUL>
961 0.394115
962
963 > <SCORE.INTER.ROT>
964 9
965
966 > <SCORE.INTER.VDW>
967 -36.0489
968
969 > <SCORE.INTER.norm>
970 -1.0219
971
972 > <SCORE.INTRA>
973 2.4044
974
975 > <SCORE.INTRA.DIHEDRAL>
976 5.15966
977
978 > <SCORE.INTRA.DIHEDRAL.0>
979 22.4324
980
981 > <SCORE.INTRA.POLAR>
982 -0.284522
983
984 > <SCORE.INTRA.POLAR.0>
985 -1.83749
986
987 > <SCORE.INTRA.REPUL>
988 0
989
990 > <SCORE.INTRA.REPUL.0>
991 0
992
993 > <SCORE.INTRA.VDW>
994 0.791943
995
996 > <SCORE.INTRA.VDW.0>
997 -7.61953
998
999 > <SCORE.INTRA.norm>
1000 0.0572476
1001
1002 > <SCORE.RESTR>
1003 0
1004
1005 > <SCORE.RESTR.CAVITY>
1006 0
1007
1008 > <SCORE.RESTR.norm>
1009 0
1010
1011 > <SCORE.SYSTEM>
1012 -0.0916723
1013
1014 > <SCORE.SYSTEM.CONST>
1015 0
1016
1017 > <SCORE.SYSTEM.DIHEDRAL>
1018 0.1383
1019
1020 > <SCORE.SYSTEM.VDW>
1021 -0.160822
1022
1023 > <SCORE.SYSTEM.norm>
1024 -0.00218267
1025
1026 > <SCORE.heavy>
1027 42
1028
1029 > <SCORE.norm>
1030 -0.966836
1031
1032 $$$$
1033 1NEM.B
1034 rDOCK(R) 3D
1035 libRbt.so/2013.1/901 2013/11/27
1036 67 70 0 0 0 0 0 0 0 0999 V2000
1037 1.3976 -2.9434 0.5253 O 0 0 0 0 0 0
1038 1.4849 -3.8873 0.3360 H 0 0 0 0 0 0
1039 2.4466 -2.2275 -0.1298 C 0 0 0 0 0 0
1040 2.1463 -0.7377 -0.2878 C 0 0 0 0 0 0
1041 0.8402 -0.5412 -0.8217 O 0 0 0 0 0 0
1042 2.1086 0.0437 1.0159 C 0 0 0 0 0 0
1043 3.4556 0.1616 1.4795 O 0 0 0 0 0 0
1044 1.4530 1.3154 0.5113 C 0 0 0 0 0 0
1045 2.3226 2.0715 -0.3380 O 0 0 0 0 0 0
1046 3.2026 2.1180 0.0608 H 0 0 0 0 0 0
1047 0.3227 0.6887 -0.3137 C 0 0 0 0 0 0
1048 3.6367 0.1362 2.8665 C 0 0 0 0 0 0
1049 3.0468 1.4145 3.4774 C 0 0 0 0 0 0
1050 3.6120 2.6115 2.8007 N 0 3 0 0 0 0
1051 4.6049 2.4871 2.6714 H 0 0 0 0 0 0
1052 3.1684 2.7312 1.9020 H 0 0 0 0 0 0
1053 3.4462 3.4288 3.3693 H 0 0 0 0 0 0
1054 3.2833 1.4553 4.9906 C 0 0 0 0 0 0
1055 2.4683 0.4805 5.6279 O 0 0 0 0 0 0
1056 2.6055 0.5208 6.5842 H 0 0 0 0 0 0
1057 4.7547 1.1945 5.3274 C 0 0 0 0 0 0
1058 5.5612 2.2819 4.8924 O 0 0 0 0 0 0
1059 5.2442 3.1009 5.2978 H 0 0 0 0 0 0
1060 5.2142 -0.0961 4.6552 C 0 0 0 0 0 0
1061 5.0032 -0.0042 3.2328 O 0 0 0 0 0 0
1062 6.6820 -0.4053 4.8921 C 0 0 0 0 0 0
1063 6.9761 -0.6232 6.3259 N 0 3 0 0 0 0
1064 6.6123 0.1481 6.8648 H 0 0 0 0 0 0
1065 6.5415 -1.4808 6.6317 H 0 0 0 0 0 0
1066 7.9744 -0.6854 6.4582 H 0 0 0 0 0 0
1067 -5.5352 -3.8714 3.5925 C 0 0 0 0 0 0
1068 -2.7292 -1.6475 2.6399 C 0 0 0 0 0 0
1069 -1.5353 -2.5775 2.8417 C 0 0 0 0 0 0
1070 -0.3591 -2.0723 2.0941 N 0 3 0 0 0 0
1071 0.1987 -2.8516 1.7773 H 0 0 0 0 0 0
1072 -0.6711 -1.5369 1.2983 H 0 0 0 0 0 0
1073 0.1963 -1.4844 2.6981 H 0 0 0 0 0 0
1074 -1.8756 -3.9808 2.3580 C 0 0 0 0 0 0
1075 -0.7869 -4.8524 2.6219 O 0 0 0 0 0 0
1076 -1.0450 -5.7619 2.4176 H 0 0 0 0 0 0
1077 -3.1309 -4.4770 3.0719 C 0 0 0 0 0 0
1078 -3.4951 -5.7586 2.5756 O 0 0 0 0 0 0
1079 -2.9704 -6.4377 3.0212 H 0 0 0 0 0 0
1080 -6.6281 -2.9025 3.3482 N 0 3 0 0 0 0
1081 -7.4870 -3.2575 3.7426 H 0 0 0 0 0 0
1082 -6.3984 -2.0205 3.7812 H 0 0 0 0 0 0
1083 -6.7437 -2.7699 2.3552 H 0 0 0 0 0 0
1084 -4.2734 -3.4904 2.8380 C 0 0 0 0 0 0
1085 -3.8890 -2.1727 3.2802 O 0 0 0 0 0 0
1086 -3.7416 1.9356 -1.1866 C 0 0 0 0 0 0
1087 -3.9757 3.3375 -1.6026 N 0 3 0 0 0 0
1088 -3.6047 3.4797 -2.5299 H 0 0 0 0 0 0
1089 -4.9672 3.5270 -1.6044 H 0 0 0 0 0 0
1090 -3.5156 3.9613 -0.9568 H 0 0 0 0 0 0
1091 -4.7816 1.5182 -0.1529 C 0 0 0 0 0 0
1092 -4.5517 0.0788 0.2859 C 0 0 0 0 0 0
1093 -5.5738 -0.2568 1.2672 N 0 3 0 0 0 0
1094 -5.7767 0.5538 1.8323 H 0 0 0 0 0 0
1095 -6.4129 -0.5541 0.7911 H 0 0 0 0 0 0
1096 -5.2401 -1.0035 1.8577 H 0 0 0 0 0 0
1097 -3.1544 -0.0626 0.8849 C 0 0 0 0 0 0
1098 -2.9344 -1.4331 1.2717 O 0 0 0 0 0 0
1099 -2.0821 0.3600 -0.1288 C 0 0 0 0 0 0
1100 -0.7870 0.3148 0.4999 O 0 0 0 0 0 0
1101 -2.3239 1.7784 -0.6391 C 0 0 0 0 0 0
1102 -1.3850 2.0809 -1.6625 O 0 0 0 0 0 0
1103 -1.4069 3.0293 -1.8509 H 0 0 0 0 0 0
1104 1 2 1 0 0 0
1105 1 3 1 0 0 0
1106 3 4 1 0 0 0
1107 4 6 1 0 0 0
1108 4 5 1 0 0 0
1109 5 11 1 0 0 0
1110 6 8 1 0 0 0
1111 6 7 1 0 0 0
1112 7 12 1 0 0 0
1113 8 11 1 0 0 0
1114 8 9 1 0 0 0
1115 9 10 1 0 0 0
1116 11 64 1 0 0 0
1117 12 13 1 0 0 0
1118 12 25 1 0 0 0
1119 13 18 1 0 0 0
1120 13 14 1 0 0 0
1121 14 17 1 0 0 0
1122 14 16 1 0 0 0
1123 14 15 1 0 0 0
1124 18 21 1 0 0 0
1125 18 19 1 0 0 0
1126 19 20 1 0 0 0
1127 21 24 1 0 0 0
1128 21 22 1 0 0 0
1129 22 23 1 0 0 0
1130 24 26 1 0 0 0
1131 24 25 1 0 0 0
1132 26 27 1 0 0 0
1133 27 30 1 0 0 0
1134 27 29 1 0 0 0
1135 27 28 1 0 0 0
1136 31 48 1 0 0 0
1137 31 44 1 0 0 0
1138 32 33 1 0 0 0
1139 32 49 1 0 0 0
1140 32 62 1 0 0 0
1141 33 38 1 0 0 0
1142 33 34 1 0 0 0
1143 34 37 1 0 0 0
1144 34 36 1 0 0 0
1145 34 35 1 0 0 0
1146 38 41 1 0 0 0
1147 38 39 1 0 0 0
1148 39 40 1 0 0 0
1149 41 48 1 0 0 0
1150 41 42 1 0 0 0
1151 42 43 1 0 0 0
1152 44 47 1 0 0 0
1153 44 46 1 0 0 0
1154 44 45 1 0 0 0
1155 48 49 1 0 0 0
1156 50 55 1 0 0 0
1157 50 65 1 0 0 0
1158 50 51 1 0 0 0
1159 51 54 1 0 0 0
1160 51 53 1 0 0 0
1161 51 52 1 0 0 0
1162 55 56 1 0 0 0
1163 56 61 1 0 0 0
1164 56 57 1 0 0 0
1165 57 60 1 0 0 0
1166 57 59 1 0 0 0
1167 57 58 1 0 0 0
1168 61 63 1 0 0 0
1169 61 62 1 0 0 0
1170 63 65 1 0 0 0
1171 63 64 1 0 0 0
1172 65 66 1 0 0 0
1173 66 67 1 0 0 0
1174 M END
1175 > <CHROM.0>
1176 51.11600679
1177
1178 > <CHROM.1>
1179 160.76155768,-48.48368736,-145.54331889,-68.51580925,-45.12866787,-95.49677321
1180 -43.12010214,-178.81506753,56.91563933,62.79390382,-51.42727384,-179.89576973
1181 171.22408216,-133.88993559,-147.44772044,172.91624503,82.49023556,-154.35258060
1182 -35.47799966,-117.15262318,-179.69262438,70.07030615,-0.05054932,-0.52382992
1183 1.93816271,-0.00581451,0.35390356,2.46221535
1184
1185 > <Name>
1186 1NEM.B
1187
1188 > <RI>
1189 3.89357e+07
1190
1191 > <Rbt.Current_Directory>
1192 /tmp/tmpkSNM9f/job_working_directory/000/8/working
1193
1194 > <Rbt.Executable>
1195 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
1196
1197 > <Rbt.Library>
1198 libRbt.so (2013.1, Build901 2013/11/27)
1199
1200 > <Rbt.Parameter_File>
1201 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
1202
1203 > <Rbt.Receptor>
1204 new.prm
1205
1206 > <SCORE>
1207 -39.3569
1208
1209 > <SCORE.INTER>
1210 -46.9942
1211
1212 > <SCORE.INTER.CONST>
1213 1
1214
1215 > <SCORE.INTER.POLAR>
1216 -9.951
1217
1218 > <SCORE.INTER.REPUL>
1219 0.647355
1220
1221 > <SCORE.INTER.ROT>
1222 9
1223
1224 > <SCORE.INTER.VDW>
1225 -30.7976
1226
1227 > <SCORE.INTER.norm>
1228 -1.11891
1229
1230 > <SCORE.INTRA>
1231 7.48741
1232
1233 > <SCORE.INTRA.DIHEDRAL>
1234 12.6551
1235
1236 > <SCORE.INTRA.DIHEDRAL.0>
1237 22.4324
1238
1239 > <SCORE.INTRA.POLAR>
1240 -0.353706
1241
1242 > <SCORE.INTRA.POLAR.0>
1243 -1.83749
1244
1245 > <SCORE.INTRA.REPUL>
1246 0
1247
1248 > <SCORE.INTRA.REPUL.0>
1249 0
1250
1251 > <SCORE.INTRA.VDW>
1252 2.36245
1253
1254 > <SCORE.INTRA.VDW.0>
1255 -7.61953
1256
1257 > <SCORE.INTRA.norm>
1258 0.178272
1259
1260 > <SCORE.RESTR>
1261 0
1262
1263 > <SCORE.RESTR.CAVITY>
1264 0
1265
1266 > <SCORE.RESTR.norm>
1267 0
1268
1269 > <SCORE.SYSTEM>
1270 0.14987
1271
1272 > <SCORE.SYSTEM.CONST>
1273 0
1274
1275 > <SCORE.SYSTEM.DIHEDRAL>
1276 0.504153
1277
1278 > <SCORE.SYSTEM.POLAR>
1279 -0.0356342
1280
1281 > <SCORE.SYSTEM.VDW>
1282 0.0189498
1283
1284 > <SCORE.SYSTEM.norm>
1285 0.00356834
1286
1287 > <SCORE.heavy>
1288 42
1289
1290 > <SCORE.norm>
1291 -0.93707
1292
1293 $$$$
1294 1NEM.B
1295 rDOCK(R) 3D
1296 libRbt.so/2013.1/901 2013/11/27
1297 67 70 0 0 0 0 0 0 0 0999 V2000
1298 1.7968 -4.6523 2.0183 O 0 0 0 0 0 0
1299 1.4897 -4.9663 1.1572 H 0 0 0 0 0 0
1300 1.2948 -3.3348 2.2511 C 0 0 0 0 0 0
1301 1.5724 -2.3757 1.0945 C 0 0 0 0 0 0
1302 0.3849 -2.1323 0.3461 O 0 0 0 0 0 0
1303 2.0072 -0.9814 1.5169 C 0 0 0 0 0 0
1304 3.3439 -1.0853 2.0126 O 0 0 0 0 0 0
1305 1.8313 -0.2661 0.1905 C 0 0 0 0 0 0
1306 2.8066 -0.6715 -0.7757 O 0 0 0 0 0 0
1307 3.6445 -0.2230 -0.5960 H 0 0 0 0 0 0
1308 0.4503 -0.8115 -0.1921 C 0 0 0 0 0 0
1309 3.8272 0.0182 2.7239 C 0 0 0 0 0 0
1310 5.0895 -0.3903 3.4953 C 0 0 0 0 0 0
1311 4.8129 -1.5910 4.3273 N 0 3 0 0 0 0
1312 4.8866 -2.4198 3.7567 H 0 0 0 0 0 0
1313 5.4834 -1.6407 5.0803 H 0 0 0 0 0 0
1314 3.8812 -1.5273 4.7102 H 0 0 0 0 0 0
1315 5.6135 0.7754 4.3403 C 0 0 0 0 0 0
1316 6.1591 1.7747 3.4893 O 0 0 0 0 0 0
1317 6.7044 1.3564 2.8091 H 0 0 0 0 0 0
1318 4.4980 1.3827 5.1966 C 0 0 0 0 0 0
1319 4.0974 0.4668 6.2079 O 0 0 0 0 0 0
1320 4.8524 0.2651 6.7779 H 0 0 0 0 0 0
1321 3.3059 1.7355 4.3116 C 0 0 0 0 0 0
1322 2.8568 0.5594 3.6108 O 0 0 0 0 0 0
1323 2.1280 2.2962 5.0889 C 0 0 0 0 0 0
1324 1.6101 1.3284 6.0814 N 0 3 0 0 0 0
1325 1.3813 0.4619 5.6184 H 0 0 0 0 0 0
1326 2.3140 1.1580 6.7838 H 0 0 0 0 0 0
1327 0.7826 1.7058 6.5182 H 0 0 0 0 0 0
1328 -4.4862 -1.5396 4.5967 C 0 0 0 0 0 0
1329 -2.0468 -2.3475 1.9277 C 0 0 0 0 0 0
1330 -1.9637 -3.8666 2.0552 C 0 0 0 0 0 0
1331 -1.4151 -4.4568 0.8109 N 0 3 0 0 0 0
1332 -1.1504 -5.4159 0.9814 H 0 0 0 0 0 0
1333 -2.1160 -4.4254 0.0863 H 0 0 0 0 0 0
1334 -0.6048 -3.9310 0.5180 H 0 0 0 0 0 0
1335 -3.3461 -4.4472 2.3219 C 0 0 0 0 0 0
1336 -3.2441 -5.8496 2.5155 O 0 0 0 0 0 0
1337 -4.0740 -6.1859 2.8813 H 0 0 0 0 0 0
1338 -3.9467 -3.7880 3.5615 C 0 0 0 0 0 0
1339 -5.2651 -4.2745 3.7774 O 0 0 0 0 0 0
1340 -5.8023 -4.1095 2.9905 H 0 0 0 0 0 0
1341 -5.8858 -1.9062 4.9129 N 0 3 0 0 0 0
1342 -5.9772 -2.9117 4.9186 H 0 0 0 0 0 0
1343 -6.1320 -1.5408 5.8206 H 0 0 0 0 0 0
1344 -6.5009 -1.5166 4.2150 H 0 0 0 0 0 0
1345 -3.9820 -2.2735 3.3663 C 0 0 0 0 0 0
1346 -2.6573 -1.7789 3.0831 O 0 0 0 0 0 0
1347 -3.4739 1.6763 -1.2237 C 0 0 0 0 0 0
1348 -3.7339 3.1183 -1.4394 N 0 3 0 0 0 0
1349 -3.2404 3.4297 -2.2623 H 0 0 0 0 0 0
1350 -4.7245 3.2665 -1.5651 H 0 0 0 0 0 0
1351 -3.4150 3.6411 -0.6377 H 0 0 0 0 0 0
1352 -4.5773 1.0709 -0.3634 C 0 0 0 0 0 0
1353 -4.3218 -0.4118 -0.1314 C 0 0 0 0 0 0
1354 -5.4066 -0.9278 0.6915 N 0 3 0 0 0 0
1355 -5.2603 -1.9111 0.8628 H 0 0 0 0 0 0
1356 -5.4274 -0.4322 1.5706 H 0 0 0 0 0 0
1357 -6.2839 -0.7970 0.2112 H 0 0 0 0 0 0
1358 -2.9746 -0.6023 0.5615 C 0 0 0 0 0 0
1359 -2.7275 -2.0091 0.7520 O 0 0 0 0 0 0
1360 -1.8409 0.0062 -0.2755 C 0 0 0 0 0 0
1361 -0.6022 -0.0972 0.4523 O 0 0 0 0 0 0
1362 -2.1015 1.4789 -0.5821 C 0 0 0 0 0 0
1363 -1.0945 1.9663 -1.4590 O 0 0 0 0 0 0
1364 -1.1596 2.9291 -1.5221 H 0 0 0 0 0 0
1365 1 2 1 0 0 0
1366 1 3 1 0 0 0
1367 3 4 1 0 0 0
1368 4 6 1 0 0 0
1369 4 5 1 0 0 0
1370 5 11 1 0 0 0
1371 6 8 1 0 0 0
1372 6 7 1 0 0 0
1373 7 12 1 0 0 0
1374 8 11 1 0 0 0
1375 8 9 1 0 0 0
1376 9 10 1 0 0 0
1377 11 64 1 0 0 0
1378 12 13 1 0 0 0
1379 12 25 1 0 0 0
1380 13 18 1 0 0 0
1381 13 14 1 0 0 0
1382 14 17 1 0 0 0
1383 14 16 1 0 0 0
1384 14 15 1 0 0 0
1385 18 21 1 0 0 0
1386 18 19 1 0 0 0
1387 19 20 1 0 0 0
1388 21 24 1 0 0 0
1389 21 22 1 0 0 0
1390 22 23 1 0 0 0
1391 24 26 1 0 0 0
1392 24 25 1 0 0 0
1393 26 27 1 0 0 0
1394 27 30 1 0 0 0
1395 27 29 1 0 0 0
1396 27 28 1 0 0 0
1397 31 48 1 0 0 0
1398 31 44 1 0 0 0
1399 32 33 1 0 0 0
1400 32 49 1 0 0 0
1401 32 62 1 0 0 0
1402 33 38 1 0 0 0
1403 33 34 1 0 0 0
1404 34 37 1 0 0 0
1405 34 36 1 0 0 0
1406 34 35 1 0 0 0
1407 38 41 1 0 0 0
1408 38 39 1 0 0 0
1409 39 40 1 0 0 0
1410 41 48 1 0 0 0
1411 41 42 1 0 0 0
1412 42 43 1 0 0 0
1413 44 47 1 0 0 0
1414 44 46 1 0 0 0
1415 44 45 1 0 0 0
1416 48 49 1 0 0 0
1417 50 55 1 0 0 0
1418 50 65 1 0 0 0
1419 50 51 1 0 0 0
1420 51 54 1 0 0 0
1421 51 53 1 0 0 0
1422 51 52 1 0 0 0
1423 55 56 1 0 0 0
1424 56 61 1 0 0 0
1425 56 57 1 0 0 0
1426 57 60 1 0 0 0
1427 57 59 1 0 0 0
1428 57 58 1 0 0 0
1429 61 63 1 0 0 0
1430 61 62 1 0 0 0
1431 63 65 1 0 0 0
1432 63 64 1 0 0 0
1433 65 66 1 0 0 0
1434 66 67 1 0 0 0
1435 M END
1436 > <CHROM.0>
1437 61.22115521
1438
1439 > <CHROM.1>
1440 -51.24736080,105.24608701,-166.28333653,164.75764195,-78.75881245,-96.81175400
1441 82.21082497,-44.22866626,60.34437375,-60.94663237,-55.08655838,-62.88789627
1442 49.55426741,175.09722819,166.02978918,167.10194236,-57.07606858,-158.26909398
1443 -179.86203996,-144.96478410,121.84665491,68.35678485,-0.28339043,-0.95921525
1444 2.09842374,-0.02307699,0.36148367,2.42777991
1445
1446 > <Name>
1447 1NEM.B
1448
1449 > <RI>
1450 3.89357e+07
1451
1452 > <Rbt.Current_Directory>
1453 /tmp/tmpkSNM9f/job_working_directory/000/8/working
1454
1455 > <Rbt.Executable>
1456 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
1457
1458 > <Rbt.Library>
1459 libRbt.so (2013.1, Build901 2013/11/27)
1460
1461 > <Rbt.Parameter_File>
1462 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
1463
1464 > <Rbt.Receptor>
1465 new.prm
1466
1467 > <SCORE>
1468 -38.6003
1469
1470 > <SCORE.INTER>
1471 -42.1261
1472
1473 > <SCORE.INTER.CONST>
1474 1
1475
1476 > <SCORE.INTER.POLAR>
1477 -7.73323
1478
1479 > <SCORE.INTER.REPUL>
1480 1.94808
1481
1482 > <SCORE.INTER.ROT>
1483 9
1484
1485 > <SCORE.INTER.VDW>
1486 -39.9735
1487
1488 > <SCORE.INTER.norm>
1489 -1.003
1490
1491 > <SCORE.INTRA>
1492 3.4578
1493
1494 > <SCORE.INTRA.DIHEDRAL>
1495 8.54181
1496
1497 > <SCORE.INTRA.DIHEDRAL.0>
1498 22.4324
1499
1500 > <SCORE.INTRA.POLAR>
1501 -0.276001
1502
1503 > <SCORE.INTRA.POLAR.0>
1504 -1.83749
1505
1506 > <SCORE.INTRA.REPUL>
1507 0
1508
1509 > <SCORE.INTRA.REPUL.0>
1510 0
1511
1512 > <SCORE.INTRA.VDW>
1513 0.125302
1514
1515 > <SCORE.INTRA.VDW.0>
1516 -7.61953
1517
1518 > <SCORE.INTRA.norm>
1519 0.0823287
1520
1521 > <SCORE.RESTR>
1522 0
1523
1524 > <SCORE.RESTR.CAVITY>
1525 0
1526
1527 > <SCORE.RESTR.norm>
1528 0
1529
1530 > <SCORE.SYSTEM>
1531 0.0680232
1532
1533 > <SCORE.SYSTEM.CONST>
1534 0
1535
1536 > <SCORE.SYSTEM.DIHEDRAL>
1537 0.143185
1538
1539 > <SCORE.SYSTEM.POLAR>
1540 -0.00368185
1541
1542 > <SCORE.SYSTEM.VDW>
1543 0.00894906
1544
1545 > <SCORE.SYSTEM.norm>
1546 0.0016196
1547
1548 > <SCORE.heavy>
1549 42
1550
1551 > <SCORE.norm>
1552 -0.919054
1553
1554 $$$$
1555 1NEM.B
1556 rDOCK(R) 3D
1557 libRbt.so/2013.1/901 2013/11/27
1558 67 70 0 0 0 0 0 0 0 0999 V2000
1559 2.8790 -4.1047 1.7387 O 0 0 0 0 0 0
1560 3.7548 -3.8927 1.3886 H 0 0 0 0 0 0
1561 2.2468 -2.9075 2.1961 C 0 0 0 0 0 0
1562 2.0701 -1.8651 1.0930 C 0 0 0 0 0 0
1563 0.8279 -2.0495 0.4203 O 0 0 0 0 0 0
1564 1.9877 -0.4288 1.5847 C 0 0 0 0 0 0
1565 3.2992 -0.0487 2.0075 O 0 0 0 0 0 0
1566 1.4689 0.2260 0.3182 C 0 0 0 0 0 0
1567 2.4557 0.2551 -0.7184 O 0 0 0 0 0 0
1568 2.6832 -0.6499 -0.9728 H 0 0 0 0 0 0
1569 0.3639 -0.7774 -0.0325 C 0 0 0 0 0 0
1570 3.5003 0.0463 3.3888 C 0 0 0 0 0 0
1571 2.9301 1.3791 3.8927 C 0 0 0 0 0 0
1572 3.4955 2.5063 3.1053 N 0 3 0 0 0 0
1573 4.4875 2.5721 3.2769 H 0 0 0 0 0 0
1574 3.3345 2.3445 2.1221 H 0 0 0 0 0 0
1575 3.0479 3.3676 3.3822 H 0 0 0 0 0 0
1576 3.1891 1.5506 5.3930 C 0 0 0 0 0 0
1577 2.3753 0.6436 6.1249 O 0 0 0 0 0 0
1578 1.4433 0.8463 5.9660 H 0 0 0 0 0 0
1579 4.6629 1.3063 5.7311 C 0 0 0 0 0 0
1580 5.4721 2.3434 5.1908 O 0 0 0 0 0 0
1581 5.2590 3.1796 5.6279 H 0 0 0 0 0 0
1582 5.1017 -0.0429 5.1690 C 0 0 0 0 0 0
1583 4.8707 -0.0745 3.7471 O 0 0 0 0 0 0
1584 6.5701 -0.3442 5.4120 C 0 0 0 0 0 0
1585 7.4542 0.5935 4.6845 N 0 3 0 0 0 0
1586 7.5139 0.3167 3.7163 H 0 0 0 0 0 0
1587 7.0759 1.5269 4.7441 H 0 0 0 0 0 0
1588 8.3746 0.5759 5.0975 H 0 0 0 0 0 0
1589 -4.6232 -3.3561 4.9030 C 0 0 0 0 0 0
1590 -2.3256 -2.4807 2.1314 C 0 0 0 0 0 0
1591 -1.6908 -3.8375 1.8360 C 0 0 0 0 0 0
1592 -1.0894 -3.8387 0.4811 N 0 3 0 0 0 0
1593 -0.1648 -3.4359 0.5227 H 0 0 0 0 0 0
1594 -1.0282 -4.7863 0.1412 H 0 0 0 0 0 0
1595 -1.6659 -3.2940 -0.1433 H 0 0 0 0 0 0
1596 -2.7399 -4.9379 1.9231 C 0 0 0 0 0 0
1597 -2.1232 -6.2005 1.7235 O 0 0 0 0 0 0
1598 -1.3357 -6.2667 2.2813 H 0 0 0 0 0 0
1599 -3.4147 -4.8933 3.2922 C 0 0 0 0 0 0
1600 -4.4433 -5.8728 3.3567 O 0 0 0 0 0 0
1601 -4.0519 -6.7401 3.5293 H 0 0 0 0 0 0
1602 -3.5968 -3.0367 5.9216 N 0 3 0 0 0 0
1603 -3.9438 -3.2820 6.8375 H 0 0 0 0 0 0
1604 -2.7569 -3.5615 5.7284 H 0 0 0 0 0 0
1605 -3.3910 -2.0499 5.8932 H 0 0 0 0 0 0
1606 -4.0101 -3.5055 3.5215 C 0 0 0 0 0 0
1607 -2.9852 -2.4990 3.3946 O 0 0 0 0 0 0
1608 -3.4111 1.4455 -1.1953 C 0 0 0 0 0 0
1609 -3.4770 2.8859 -1.5331 N 0 3 0 0 0 0
1610 -2.9230 3.4117 -0.8740 H 0 0 0 0 0 0
1611 -3.1171 3.0298 -2.4651 H 0 0 0 0 0 0
1612 -4.4356 3.1977 -1.4912 H 0 0 0 0 0 0
1613 -4.6020 1.0592 -0.3254 C 0 0 0 0 0 0
1614 -4.5462 -0.4195 0.0317 C 0 0 0 0 0 0
1615 -5.7063 -0.7228 0.8578 N 0 3 0 0 0 0
1616 -5.6765 -0.1646 1.6975 H 0 0 0 0 0 0
1617 -6.5495 -0.5135 0.3439 H 0 0 0 0 0 0
1618 -5.6969 -1.7011 1.1038 H 0 0 0 0 0 0
1619 -3.2504 -0.7223 0.7804 C 0 0 0 0 0 0
1620 -3.1922 -2.1285 1.0898 O 0 0 0 0 0 0
1621 -2.0295 -0.3350 -0.0656 C 0 0 0 0 0 0
1622 -0.8307 -0.5350 0.7074 O 0 0 0 0 0 0
1623 -2.0901 1.1283 -0.4964 C 0 0 0 0 0 0
1624 -1.0096 1.4088 -1.3765 O 0 0 0 0 0 0
1625 -0.1987 1.5308 -0.8638 H 0 0 0 0 0 0
1626 1 2 1 0 0 0
1627 1 3 1 0 0 0
1628 3 4 1 0 0 0
1629 4 6 1 0 0 0
1630 4 5 1 0 0 0
1631 5 11 1 0 0 0
1632 6 8 1 0 0 0
1633 6 7 1 0 0 0
1634 7 12 1 0 0 0
1635 8 11 1 0 0 0
1636 8 9 1 0 0 0
1637 9 10 1 0 0 0
1638 11 64 1 0 0 0
1639 12 13 1 0 0 0
1640 12 25 1 0 0 0
1641 13 18 1 0 0 0
1642 13 14 1 0 0 0
1643 14 17 1 0 0 0
1644 14 16 1 0 0 0
1645 14 15 1 0 0 0
1646 18 21 1 0 0 0
1647 18 19 1 0 0 0
1648 19 20 1 0 0 0
1649 21 24 1 0 0 0
1650 21 22 1 0 0 0
1651 22 23 1 0 0 0
1652 24 26 1 0 0 0
1653 24 25 1 0 0 0
1654 26 27 1 0 0 0
1655 27 30 1 0 0 0
1656 27 29 1 0 0 0
1657 27 28 1 0 0 0
1658 31 48 1 0 0 0
1659 31 44 1 0 0 0
1660 32 33 1 0 0 0
1661 32 49 1 0 0 0
1662 32 62 1 0 0 0
1663 33 38 1 0 0 0
1664 33 34 1 0 0 0
1665 34 37 1 0 0 0
1666 34 36 1 0 0 0
1667 34 35 1 0 0 0
1668 38 41 1 0 0 0
1669 38 39 1 0 0 0
1670 39 40 1 0 0 0
1671 41 48 1 0 0 0
1672 41 42 1 0 0 0
1673 42 43 1 0 0 0
1674 44 47 1 0 0 0
1675 44 46 1 0 0 0
1676 44 45 1 0 0 0
1677 48 49 1 0 0 0
1678 50 55 1 0 0 0
1679 50 65 1 0 0 0
1680 50 51 1 0 0 0
1681 51 54 1 0 0 0
1682 51 53 1 0 0 0
1683 51 52 1 0 0 0
1684 55 56 1 0 0 0
1685 56 61 1 0 0 0
1686 56 57 1 0 0 0
1687 57 60 1 0 0 0
1688 57 59 1 0 0 0
1689 57 58 1 0 0 0
1690 61 63 1 0 0 0
1691 61 62 1 0 0 0
1692 63 65 1 0 0 0
1693 63 64 1 0 0 0
1694 65 66 1 0 0 0
1695 66 67 1 0 0 0
1696 M END
1697 > <CHROM.0>
1698 76.89146925
1699
1700 > <CHROM.1>
1701 59.78228986,89.18902739,-106.57440914,-79.20525370,63.42239154,-121.27559876
1702 -65.49835881,-62.32159183,65.55194169,-65.42006651,-79.03634507,82.53230367
1703 -158.79566982,-145.14269513,83.69354574,48.34522476,79.70629790,94.80649161
1704 -60.39920421,-159.39924950,154.36091908,159.06467150,0.03194141,-1.03142766
1705 2.18201174,-0.06807120,0.43796736,2.46888926
1706
1707 > <Name>
1708 1NEM.B
1709
1710 > <RI>
1711 3.89357e+07
1712
1713 > <Rbt.Current_Directory>
1714 /tmp/tmpkSNM9f/job_working_directory/000/8/working
1715
1716 > <Rbt.Executable>
1717 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
1718
1719 > <Rbt.Library>
1720 libRbt.so (2013.1, Build901 2013/11/27)
1721
1722 > <Rbt.Parameter_File>
1723 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
1724
1725 > <Rbt.Receptor>
1726 new.prm
1727
1728 > <SCORE>
1729 -38.1777
1730
1731 > <SCORE.INTER>
1732 -47.3076
1733
1734 > <SCORE.INTER.CONST>
1735 1
1736
1737 > <SCORE.INTER.POLAR>
1738 -8.64484
1739
1740 > <SCORE.INTER.REPUL>
1741 0.499187
1742
1743 > <SCORE.INTER.ROT>
1744 9
1745
1746 > <SCORE.INTER.VDW>
1747 -34.8111
1748
1749 > <SCORE.INTER.norm>
1750 -1.12637
1751
1752 > <SCORE.INTRA>
1753 8.14918
1754
1755 > <SCORE.INTRA.DIHEDRAL>
1756 16.3138
1757
1758 > <SCORE.INTRA.DIHEDRAL.0>
1759 22.4324
1760
1761 > <SCORE.INTRA.POLAR>
1762 -0.674202
1763
1764 > <SCORE.INTRA.POLAR.0>
1765 -1.83749
1766
1767 > <SCORE.INTRA.REPUL>
1768 0
1769
1770 > <SCORE.INTRA.REPUL.0>
1771 0
1772
1773 > <SCORE.INTRA.VDW>
1774 2.28458
1775
1776 > <SCORE.INTRA.VDW.0>
1777 -7.61953
1778
1779 > <SCORE.INTRA.norm>
1780 0.194028
1781
1782 > <SCORE.RESTR>
1783 0
1784
1785 > <SCORE.RESTR.CAVITY>
1786 0
1787
1788 > <SCORE.RESTR.norm>
1789 0
1790
1791 > <SCORE.SYSTEM>
1792 0.980727
1793
1794 > <SCORE.SYSTEM.CONST>
1795 0
1796
1797 > <SCORE.SYSTEM.DIHEDRAL>
1798 1.40484
1799
1800 > <SCORE.SYSTEM.VDW>
1801 0.278307
1802
1803 > <SCORE.SYSTEM.norm>
1804 0.0233506
1805
1806 > <SCORE.heavy>
1807 42
1808
1809 > <SCORE.norm>
1810 -0.908992
1811
1812 $$$$
1813 1NEM.B
1814 rDOCK(R) 3D
1815 libRbt.so/2013.1/901 2013/11/27
1816 67 70 0 0 0 0 0 0 0 0999 V2000
1817 2.8898 -4.2795 2.4321 O 0 0 0 0 0 0
1818 3.4710 -3.5215 2.5803 H 0 0 0 0 0 0
1819 1.6702 -3.8346 1.8348 C 0 0 0 0 0 0
1820 1.8651 -2.6535 0.8852 C 0 0 0 0 0 0
1821 0.6680 -2.3873 0.1602 O 0 0 0 0 0 0
1822 2.1558 -1.3286 1.5719 C 0 0 0 0 0 0
1823 3.4905 -1.3968 2.0790 O 0 0 0 0 0 0
1824 1.9254 -0.3968 0.3969 C 0 0 0 0 0 0
1825 2.9468 -0.5195 -0.5985 O 0 0 0 0 0 0
1826 2.6414 -0.1209 -1.4251 H 0 0 0 0 0 0
1827 0.6093 -0.9888 -0.1210 C 0 0 0 0 0 0
1828 3.8328 -0.4484 3.0489 C 0 0 0 0 0 0
1829 3.8558 0.9457 2.4075 C 0 0 0 0 0 0
1830 4.7343 0.9412 1.2081 N 0 3 0 0 0 0
1831 4.4328 0.2175 0.5732 H 0 0 0 0 0 0
1832 4.6791 1.8374 0.7469 H 0 0 0 0 0 0
1833 5.6875 0.7662 1.4903 H 0 0 0 0 0 0
1834 4.2908 2.0064 3.4239 C 0 0 0 0 0 0
1835 3.2619 2.1964 4.3861 O 0 0 0 0 0 0
1836 3.5484 2.8485 5.0400 H 0 0 0 0 0 0
1837 5.5862 1.5963 4.1310 C 0 0 0 0 0 0
1838 6.6769 1.6239 3.2189 O 0 0 0 0 0 0
1839 6.8285 2.5329 2.9250 H 0 0 0 0 0 0
1840 5.4309 0.1948 4.7145 C 0 0 0 0 0 0
1841 5.0814 -0.7310 3.6672 O 0 0 0 0 0 0
1842 6.6913 -0.3160 5.3902 C 0 0 0 0 0 0
1843 7.7446 -0.6577 4.4085 N 0 3 0 0 0 0
1844 8.6039 -0.8633 4.8951 H 0 0 0 0 0 0
1845 7.4586 -1.4657 3.8762 H 0 0 0 0 0 0
1846 7.8886 0.1226 3.7853 H 0 0 0 0 0 0
1847 -5.2559 -2.1058 4.6243 C 0 0 0 0 0 0
1848 -2.4464 -2.2228 2.2117 C 0 0 0 0 0 0
1849 -2.1494 -3.7200 2.1786 C 0 0 0 0 0 0
1850 -1.3857 -4.0648 0.9557 N 0 3 0 0 0 0
1851 -1.0165 -5.0003 1.0419 H 0 0 0 0 0 0
1852 -1.9955 -4.0167 0.1538 H 0 0 0 0 0 0
1853 -0.6247 -3.4120 0.8391 H 0 0 0 0 0 0
1854 -3.4489 -4.5135 2.2021 C 0 0 0 0 0 0
1855 -3.1582 -5.9020 2.2495 O 0 0 0 0 0 0
1856 -2.6574 -6.0994 3.0531 H 0 0 0 0 0 0
1857 -4.2736 -4.1075 3.4216 C 0 0 0 0 0 0
1858 -5.5191 -4.7932 3.4135 O 0 0 0 0 0 0
1859 -5.3626 -5.7461 3.4647 H 0 0 0 0 0 0
1860 -4.4368 -2.2579 5.8486 N 0 3 0 0 0 0
1861 -4.0239 -3.1791 5.8650 H 0 0 0 0 0 0
1862 -3.7065 -1.5617 5.8529 H 0 0 0 0 0 0
1863 -5.0218 -2.1371 6.6612 H 0 0 0 0 0 0
1864 -4.5157 -2.5996 3.3934 C 0 0 0 0 0 0
1865 -3.2579 -1.8963 3.3368 O 0 0 0 0 0 0
1866 -2.8653 1.7387 -1.2891 C 0 0 0 0 0 0
1867 -2.7721 3.1768 -1.6303 N 0 3 0 0 0 0
1868 -1.8444 3.3827 -1.9690 H 0 0 0 0 0 0
1869 -3.4482 3.3972 -2.3467 H 0 0 0 0 0 0
1870 -2.9608 3.7305 -0.8084 H 0 0 0 0 0 0
1871 -4.0897 1.4887 -0.4158 C 0 0 0 0 0 0
1872 -4.1971 0.0137 -0.0551 C 0 0 0 0 0 0
1873 -5.3817 -0.1575 0.7741 N 0 3 0 0 0 0
1874 -6.1382 -0.5146 0.2102 H 0 0 0 0 0 0
1875 -5.1803 -0.8086 1.5187 H 0 0 0 0 0 0
1876 -5.6471 0.7322 1.1684 H 0 0 0 0 0 0
1877 -2.9411 -0.4291 0.6917 C 0 0 0 0 0 0
1878 -3.0382 -1.8323 1.0045 O 0 0 0 0 0 0
1879 -1.6868 -0.1813 -0.1577 C 0 0 0 0 0 0
1880 -0.5157 -0.5110 0.6134 O 0 0 0 0 0 0
1881 -1.5859 1.2788 -0.5921 C 0 0 0 0 0 0
1882 -0.4831 1.4359 -1.4750 O 0 0 0 0 0 0
1883 0.3384 1.2397 -1.0039 H 0 0 0 0 0 0
1884 1 2 1 0 0 0
1885 1 3 1 0 0 0
1886 3 4 1 0 0 0
1887 4 6 1 0 0 0
1888 4 5 1 0 0 0
1889 5 11 1 0 0 0
1890 6 8 1 0 0 0
1891 6 7 1 0 0 0
1892 7 12 1 0 0 0
1893 8 11 1 0 0 0
1894 8 9 1 0 0 0
1895 9 10 1 0 0 0
1896 11 64 1 0 0 0
1897 12 13 1 0 0 0
1898 12 25 1 0 0 0
1899 13 18 1 0 0 0
1900 13 14 1 0 0 0
1901 14 17 1 0 0 0
1902 14 16 1 0 0 0
1903 14 15 1 0 0 0
1904 18 21 1 0 0 0
1905 18 19 1 0 0 0
1906 19 20 1 0 0 0
1907 21 24 1 0 0 0
1908 21 22 1 0 0 0
1909 22 23 1 0 0 0
1910 24 26 1 0 0 0
1911 24 25 1 0 0 0
1912 26 27 1 0 0 0
1913 27 30 1 0 0 0
1914 27 29 1 0 0 0
1915 27 28 1 0 0 0
1916 31 48 1 0 0 0
1917 31 44 1 0 0 0
1918 32 33 1 0 0 0
1919 32 49 1 0 0 0
1920 32 62 1 0 0 0
1921 33 38 1 0 0 0
1922 33 34 1 0 0 0
1923 34 37 1 0 0 0
1924 34 36 1 0 0 0
1925 34 35 1 0 0 0
1926 38 41 1 0 0 0
1927 38 39 1 0 0 0
1928 39 40 1 0 0 0
1929 41 48 1 0 0 0
1930 41 42 1 0 0 0
1931 42 43 1 0 0 0
1932 44 47 1 0 0 0
1933 44 46 1 0 0 0
1934 44 45 1 0 0 0
1935 48 49 1 0 0 0
1936 50 55 1 0 0 0
1937 50 65 1 0 0 0
1938 50 51 1 0 0 0
1939 51 54 1 0 0 0
1940 51 53 1 0 0 0
1941 51 52 1 0 0 0
1942 55 56 1 0 0 0
1943 56 61 1 0 0 0
1944 56 57 1 0 0 0
1945 57 60 1 0 0 0
1946 57 59 1 0 0 0
1947 57 58 1 0 0 0
1948 61 63 1 0 0 0
1949 61 62 1 0 0 0
1950 63 65 1 0 0 0
1951 63 64 1 0 0 0
1952 65 66 1 0 0 0
1953 66 67 1 0 0 0
1954 M END
1955 > <CHROM.0>
1956 53.42018334
1957
1958 > <CHROM.1>
1959 34.15132274,170.77805218,-163.05930427,-67.54638633,163.49942895,-106.66852900
1960 55.03368517,178.47116684,64.89167665,-72.14684705,171.86185696,66.32864738
1961 -46.36928360,-158.75597396,167.26677548,60.70633480,61.69273223,163.68996974
1962 100.35534076,-146.16892737,149.49478300,173.70645111,0.17503016,-1.02583467
1963 1.90972638,-0.10482712,0.26450834,2.47407416
1964
1965 > <Name>
1966 1NEM.B
1967
1968 > <RI>
1969 3.89357e+07
1970
1971 > <Rbt.Current_Directory>
1972 /tmp/tmpkSNM9f/job_working_directory/000/8/working
1973
1974 > <Rbt.Executable>
1975 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
1976
1977 > <Rbt.Library>
1978 libRbt.so (2013.1, Build901 2013/11/27)
1979
1980 > <Rbt.Parameter_File>
1981 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
1982
1983 > <Rbt.Receptor>
1984 new.prm
1985
1986 > <SCORE>
1987 -37.414
1988
1989 > <SCORE.INTER>
1990 -34.9998
1991
1992 > <SCORE.INTER.CONST>
1993 1
1994
1995 > <SCORE.INTER.POLAR>
1996 -6.29664
1997
1998 > <SCORE.INTER.REPUL>
1999 1.05089
2000
2001 > <SCORE.INTER.ROT>
2002 9
2003
2004 > <SCORE.INTER.VDW>
2005 -33.2457
2006
2007 > <SCORE.INTER.norm>
2008 -0.833328
2009
2010 > <SCORE.INTRA>
2011 -2.50859
2012
2013 > <SCORE.INTRA.DIHEDRAL>
2014 5.86556
2015
2016 > <SCORE.INTRA.DIHEDRAL.0>
2017 22.4324
2018
2019 > <SCORE.INTRA.POLAR>
2020 -2.21922
2021
2022 > <SCORE.INTRA.POLAR.0>
2023 -1.83749
2024
2025 > <SCORE.INTRA.REPUL>
2026 0
2027
2028 > <SCORE.INTRA.REPUL.0>
2029 0
2030
2031 > <SCORE.INTRA.VDW>
2032 2.10398
2033
2034 > <SCORE.INTRA.VDW.0>
2035 -7.61953
2036
2037 > <SCORE.INTRA.norm>
2038 -0.0597283
2039
2040 > <SCORE.RESTR>
2041 0
2042
2043 > <SCORE.RESTR.CAVITY>
2044 0
2045
2046 > <SCORE.RESTR.norm>
2047 0
2048
2049 > <SCORE.SYSTEM>
2050 0.0943877
2051
2052 > <SCORE.SYSTEM.CONST>
2053 0
2054
2055 > <SCORE.SYSTEM.DIHEDRAL>
2056 0.339651
2057
2058 > <SCORE.SYSTEM.POLAR>
2059 -0.026555
2060
2061 > <SCORE.SYSTEM.VDW>
2062 0.0148491
2063
2064 > <SCORE.SYSTEM.norm>
2065 0.00224733
2066
2067 > <SCORE.heavy>
2068 42
2069
2070 > <SCORE.norm>
2071 -0.890809
2072
2073 $$$$
2074 1NEM.B
2075 rDOCK(R) 3D
2076 libRbt.so/2013.1/901 2013/11/27
2077 67 70 0 0 0 0 0 0 0 0999 V2000
2078 1.5622 -3.1203 1.6122 O 0 0 0 0 0 0
2079 1.4082 -2.4112 2.2508 H 0 0 0 0 0 0
2080 2.6249 -2.7465 0.7329 C 0 0 0 0 0 0
2081 2.2941 -1.5217 -0.1187 C 0 0 0 0 0 0
2082 0.9632 -1.6021 -0.6206 O 0 0 0 0 0 0
2083 2.2998 -0.2028 0.6376 C 0 0 0 0 0 0
2084 3.6634 0.1173 0.9228 O 0 0 0 0 0 0
2085 1.6026 0.6648 -0.3935 C 0 0 0 0 0 0
2086 2.4227 0.9035 -1.5423 O 0 0 0 0 0 0
2087 3.3361 1.0525 -1.2613 H 0 0 0 0 0 0
2088 0.4482 -0.2772 -0.7550 C 0 0 0 0 0 0
2089 3.8805 1.0257 1.9644 C 0 0 0 0 0 0
2090 5.3876 1.2749 2.1126 C 0 0 0 0 0 0
2091 6.1068 -0.0181 2.2583 N 0 3 0 0 0 0
2092 5.6428 -0.7248 1.7077 H 0 0 0 0 0 0
2093 7.0579 0.0875 1.9372 H 0 0 0 0 0 0
2094 6.1081 -0.2944 3.2291 H 0 0 0 0 0 0
2095 5.6718 2.2162 3.2876 C 0 0 0 0 0 0
2096 5.2370 3.5301 2.9630 O 0 0 0 0 0 0
2097 5.4203 4.1228 3.7047 H 0 0 0 0 0 0
2098 4.9646 1.7407 4.5605 C 0 0 0 0 0 0
2099 5.5489 0.5315 5.0277 O 0 0 0 0 0 0
2100 5.0805 0.2318 5.8192 H 0 0 0 0 0 0
2101 3.4813 1.5255 4.2736 C 0 0 0 0 0 0
2102 3.3274 0.5813 3.1962 O 0 0 0 0 0 0
2103 2.7096 0.9999 5.4712 C 0 0 0 0 0 0
2104 2.4703 2.0552 6.4806 N 0 3 0 0 0 0
2105 3.3465 2.4905 6.7263 H 0 0 0 0 0 0
2106 1.8458 2.7498 6.0992 H 0 0 0 0 0 0
2107 2.0555 1.6447 7.3036 H 0 0 0 0 0 0
2108 -4.0366 -2.6586 4.9040 C 0 0 0 0 0 0
2109 -1.8973 -2.2563 1.9059 C 0 0 0 0 0 0
2110 -1.4088 -3.6879 1.6989 C 0 0 0 0 0 0
2111 -0.9187 -3.8674 0.3114 N 0 3 0 0 0 0
2112 -0.0280 -3.4043 0.2064 H 0 0 0 0 0 0
2113 -0.8109 -4.8513 0.1175 H 0 0 0 0 0 0
2114 -1.5838 -3.4683 -0.3346 H 0 0 0 0 0 0
2115 -2.5400 -4.6720 1.9654 C 0 0 0 0 0 0
2116 -2.0537 -6.0001 1.8457 O 0 0 0 0 0 0
2117 -1.8177 -6.1754 0.9242 H 0 0 0 0 0 0
2118 -3.0982 -4.4413 3.3680 C 0 0 0 0 0 0
2119 -4.2001 -5.3096 3.5990 O 0 0 0 0 0 0
2120 -4.8021 -5.2744 2.8431 H 0 0 0 0 0 0
2121 -5.2414 -3.4428 5.2596 N 0 3 0 0 0 0
2122 -5.0551 -4.4259 5.1245 H 0 0 0 0 0 0
2123 -5.4785 -3.2750 6.2259 H 0 0 0 0 0 0
2124 -6.0107 -3.1624 4.6708 H 0 0 0 0 0 0
2125 -3.5500 -2.9885 3.5036 C 0 0 0 0 0 0
2126 -2.4542 -2.0988 3.2082 O 0 0 0 0 0 0
2127 -3.5715 1.7180 -1.1596 C 0 0 0 0 0 0
2128 -3.7560 3.1644 -1.4189 N 0 3 0 0 0 0
2129 -3.3113 3.6969 -0.6865 H 0 0 0 0 0 0
2130 -3.3405 3.4026 -2.3075 H 0 0 0 0 0 0
2131 -4.7414 3.3793 -1.4403 H 0 0 0 0 0 0
2132 -4.5767 1.2433 -0.1163 C 0 0 0 0 0 0
2133 -4.3972 -0.2424 0.1622 C 0 0 0 0 0 0
2134 -5.3831 -0.6313 1.1607 N 0 3 0 0 0 0
2135 -6.3023 -0.6269 0.7452 H 0 0 0 0 0 0
2136 -5.1712 -1.5581 1.4999 H 0 0 0 0 0 0
2137 -5.3582 0.0216 1.9293 H 0 0 0 0 0 0
2138 -2.9798 -0.5071 0.6646 C 0 0 0 0 0 0
2139 -2.8093 -1.9186 0.8988 O 0 0 0 0 0 0
2140 -1.9411 -0.0307 -0.3603 C 0 0 0 0 0 0
2141 -0.6193 -0.1983 0.1870 O 0 0 0 0 0 0
2142 -2.1373 1.4420 -0.7112 C 0 0 0 0 0 0
2143 -1.2381 1.8060 -1.7502 O 0 0 0 0 0 0
2144 -1.2468 2.7665 -1.8631 H 0 0 0 0 0 0
2145 1 2 1 0 0 0
2146 1 3 1 0 0 0
2147 3 4 1 0 0 0
2148 4 6 1 0 0 0
2149 4 5 1 0 0 0
2150 5 11 1 0 0 0
2151 6 8 1 0 0 0
2152 6 7 1 0 0 0
2153 7 12 1 0 0 0
2154 8 11 1 0 0 0
2155 8 9 1 0 0 0
2156 9 10 1 0 0 0
2157 11 64 1 0 0 0
2158 12 13 1 0 0 0
2159 12 25 1 0 0 0
2160 13 18 1 0 0 0
2161 13 14 1 0 0 0
2162 14 17 1 0 0 0
2163 14 16 1 0 0 0
2164 14 15 1 0 0 0
2165 18 21 1 0 0 0
2166 18 19 1 0 0 0
2167 19 20 1 0 0 0
2168 21 24 1 0 0 0
2169 21 22 1 0 0 0
2170 22 23 1 0 0 0
2171 24 26 1 0 0 0
2172 24 25 1 0 0 0
2173 26 27 1 0 0 0
2174 27 30 1 0 0 0
2175 27 29 1 0 0 0
2176 27 28 1 0 0 0
2177 31 48 1 0 0 0
2178 31 44 1 0 0 0
2179 32 33 1 0 0 0
2180 32 49 1 0 0 0
2181 32 62 1 0 0 0
2182 33 38 1 0 0 0
2183 33 34 1 0 0 0
2184 34 37 1 0 0 0
2185 34 36 1 0 0 0
2186 34 35 1 0 0 0
2187 38 41 1 0 0 0
2188 38 39 1 0 0 0
2189 39 40 1 0 0 0
2190 41 48 1 0 0 0
2191 41 42 1 0 0 0
2192 42 43 1 0 0 0
2193 44 47 1 0 0 0
2194 44 46 1 0 0 0
2195 44 45 1 0 0 0
2196 48 49 1 0 0 0
2197 50 55 1 0 0 0
2198 50 65 1 0 0 0
2199 50 51 1 0 0 0
2200 51 54 1 0 0 0
2201 51 53 1 0 0 0
2202 51 52 1 0 0 0
2203 55 56 1 0 0 0
2204 56 61 1 0 0 0
2205 56 57 1 0 0 0
2206 57 60 1 0 0 0
2207 57 59 1 0 0 0
2208 57 58 1 0 0 0
2209 61 63 1 0 0 0
2210 61 62 1 0 0 0
2211 63 65 1 0 0 0
2212 63 64 1 0 0 0
2213 65 66 1 0 0 0
2214 66 67 1 0 0 0
2215 M END
2216 > <CHROM.0>
2217 -59.90536568
2218
2219 > <CHROM.1>
2220 -63.67664626,-42.84744563,-159.61991484,-178.82719006,-39.95160742,-114.56278094
2221 34.19655391,-179.79604621,-178.70686246,75.12368395,-53.26772790,-63.56845569
2222 53.92590104,-158.24297038,73.62913312,-67.29568142,-47.55648312,79.86529227
2223 71.20246620,-150.37198726,157.89566625,67.98181665,0.04552237,-0.67879548
2224 1.71701723,-0.18351608,0.39422504,2.32761238
2225
2226 > <Name>
2227 1NEM.B
2228
2229 > <RI>
2230 3.89357e+07
2231
2232 > <Rbt.Current_Directory>
2233 /tmp/tmpkSNM9f/job_working_directory/000/8/working
2234
2235 > <Rbt.Executable>
2236 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
2237
2238 > <Rbt.Library>
2239 libRbt.so (2013.1, Build901 2013/11/27)
2240
2241 > <Rbt.Parameter_File>
2242 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
2243
2244 > <Rbt.Receptor>
2245 new.prm
2246
2247 > <SCORE>
2248 -35.6714
2249
2250 > <SCORE.INTER>
2251 -34.131
2252
2253 > <SCORE.INTER.CONST>
2254 1
2255
2256 > <SCORE.INTER.POLAR>
2257 -4.99604
2258
2259 > <SCORE.INTER.REPUL>
2260 0.509427
2261
2262 > <SCORE.INTER.ROT>
2263 9
2264
2265 > <SCORE.INTER.VDW>
2266 -34.0915
2267
2268 > <SCORE.INTER.norm>
2269 -0.812642
2270
2271 > <SCORE.INTRA>
2272 -1.44198
2273
2274 > <SCORE.INTRA.DIHEDRAL>
2275 2.92308
2276
2277 > <SCORE.INTRA.DIHEDRAL.0>
2278 22.4324
2279
2280 > <SCORE.INTRA.POLAR>
2281 -1.30679
2282
2283 > <SCORE.INTRA.POLAR.0>
2284 -1.83749
2285
2286 > <SCORE.INTRA.REPUL>
2287 0
2288
2289 > <SCORE.INTRA.REPUL.0>
2290 0
2291
2292 > <SCORE.INTRA.VDW>
2293 1.53954
2294
2295 > <SCORE.INTRA.VDW.0>
2296 -7.61953
2297
2298 > <SCORE.INTRA.norm>
2299 -0.034333
2300
2301 > <SCORE.RESTR>
2302 0
2303
2304 > <SCORE.RESTR.CAVITY>
2305 0
2306
2307 > <SCORE.RESTR.norm>
2308 0
2309
2310 > <SCORE.SYSTEM>
2311 -0.0984964
2312
2313 > <SCORE.SYSTEM.CONST>
2314 0
2315
2316 > <SCORE.SYSTEM.DIHEDRAL>
2317 0.136149
2318
2319 > <SCORE.SYSTEM.VDW>
2320 -0.166571
2321
2322 > <SCORE.SYSTEM.norm>
2323 -0.00234515
2324
2325 > <SCORE.heavy>
2326 42
2327
2328 > <SCORE.norm>
2329 -0.84932
2330
2331 $$$$
2332 1NEM.B
2333 rDOCK(R) 3D
2334 libRbt.so/2013.1/901 2013/11/27
2335 67 70 0 0 0 0 0 0 0 0999 V2000
2336 2.4975 -1.6785 -0.5739 O 0 0 0 0 0 0
2337 1.6845 -1.6423 -1.0955 H 0 0 0 0 0 0
2338 3.3322 -0.5702 -0.9161 C 0 0 0 0 0 0
2339 2.7532 0.7734 -0.4754 C 0 0 0 0 0 0
2340 1.4347 0.9456 -0.9868 O 0 0 0 0 0 0
2341 2.5641 0.9210 1.0259 C 0 0 0 0 0 0
2342 3.8628 1.0659 1.6053 O 0 0 0 0 0 0
2343 1.6787 2.1530 1.0335 C 0 0 0 0 0 0
2344 2.3898 3.3319 0.6413 O 0 0 0 0 0 0
2345 3.0659 3.5357 1.3022 H 0 0 0 0 0 0
2346 0.6907 1.7421 -0.0646 C 0 0 0 0 0 0
2347 4.2879 0.0254 2.4385 C 0 0 0 0 0 0
2348 3.1925 -0.2763 3.4702 C 0 0 0 0 0 0
2349 2.8057 0.9696 4.1831 N 0 3 0 0 0 0
2350 1.8531 0.8904 4.5059 H 0 0 0 0 0 0
2351 3.4179 1.1093 4.9734 H 0 0 0 0 0 0
2352 2.8840 1.7550 3.5540 H 0 0 0 0 0 0
2353 3.6467 -1.3682 4.4444 C 0 0 0 0 0 0
2354 3.6991 -2.6184 3.7699 O 0 0 0 0 0 0
2355 4.3678 -2.5807 3.0725 H 0 0 0 0 0 0
2356 5.0226 -1.0448 5.0348 C 0 0 0 0 0 0
2357 4.9365 0.0798 5.9009 O 0 0 0 0 0 0
2358 5.7663 0.1754 6.3887 H 0 0 0 0 0 0
2359 6.0107 -0.7592 3.9074 C 0 0 0 0 0 0
2360 5.5164 0.3198 3.0905 O 0 0 0 0 0 0
2361 7.3929 -0.3749 4.4053 C 0 0 0 0 0 0
2362 8.1384 -1.5438 4.9227 N 0 3 0 0 0 0
2363 9.0174 -1.2369 5.3112 H 0 0 0 0 0 0
2364 7.5946 -1.9984 5.6407 H 0 0 0 0 0 0
2365 8.3110 -2.1923 4.1693 H 0 0 0 0 0 0
2366 -3.8211 -2.2835 4.2488 C 0 0 0 0 0 0
2367 -1.2262 -1.6662 1.6773 C 0 0 0 0 0 0
2368 -0.5252 -3.0218 1.6355 C 0 0 0 0 0 0
2369 0.2366 -3.1669 0.3721 N 0 3 0 0 0 0
2370 -0.3501 -2.9059 -0.4067 H 0 0 0 0 0 0
2371 1.0474 -2.5676 0.3977 H 0 0 0 0 0 0
2372 0.5309 -4.1265 0.2650 H 0 0 0 0 0 0
2373 -1.5483 -4.1450 1.7392 C 0 0 0 0 0 0
2374 -0.8794 -5.3963 1.7775 O 0 0 0 0 0 0
2375 -1.5025 -6.1022 1.5562 H 0 0 0 0 0 0
2376 -2.3859 -3.9582 3.0023 C 0 0 0 0 0 0
2377 -3.3889 -4.9636 3.0708 O 0 0 0 0 0 0
2378 -3.8965 -4.9689 2.2477 H 0 0 0 0 0 0
2379 -5.2363 -1.9621 3.9543 N 0 3 0 0 0 0
2380 -5.2936 -1.0427 3.5410 H 0 0 0 0 0 0
2381 -5.6089 -2.6441 3.3108 H 0 0 0 0 0 0
2382 -5.7699 -1.9799 4.8099 H 0 0 0 0 0 0
2383 -3.0406 -2.5783 2.9797 C 0 0 0 0 0 0
2384 -2.0342 -1.5541 2.8459 O 0 0 0 0 0 0
2385 -3.3866 2.0072 -1.4589 C 0 0 0 0 0 0
2386 -3.9563 3.3580 -1.6693 N 0 3 0 0 0 0
2387 -4.9523 3.3314 -1.5109 H 0 0 0 0 0 0
2388 -3.5304 4.0071 -1.0241 H 0 0 0 0 0 0
2389 -3.7740 3.6563 -2.6156 H 0 0 0 0 0 0
2390 -4.3858 1.1308 -0.7120 C 0 0 0 0 0 0
2391 -3.8123 -0.2612 -0.4866 C 0 0 0 0 0 0
2392 -4.8111 -1.0449 0.2264 N 0 3 0 0 0 0
2393 -4.5708 -2.0233 0.1743 H 0 0 0 0 0 0
2394 -4.8386 -0.7558 1.1931 H 0 0 0 0 0 0
2395 -5.7161 -0.8980 -0.1942 H 0 0 0 0 0 0
2396 -2.5193 -0.1637 0.3197 C 0 0 0 0 0 0
2397 -1.9683 -1.4822 0.5044 O 0 0 0 0 0 0
2398 -1.4935 0.7218 -0.4013 C 0 0 0 0 0 0
2399 -0.3288 0.8777 0.4318 O 0 0 0 0 0 0
2400 -2.0634 2.1058 -0.7016 C 0 0 0 0 0 0
2401 -1.1288 2.8459 -1.4758 O 0 0 0 0 0 0
2402 -1.4265 3.7630 -1.5515 H 0 0 0 0 0 0
2403 1 2 1 0 0 0
2404 1 3 1 0 0 0
2405 3 4 1 0 0 0
2406 4 6 1 0 0 0
2407 4 5 1 0 0 0
2408 5 11 1 0 0 0
2409 6 8 1 0 0 0
2410 6 7 1 0 0 0
2411 7 12 1 0 0 0
2412 8 11 1 0 0 0
2413 8 9 1 0 0 0
2414 9 10 1 0 0 0
2415 11 64 1 0 0 0
2416 12 13 1 0 0 0
2417 12 25 1 0 0 0
2418 13 18 1 0 0 0
2419 13 14 1 0 0 0
2420 14 17 1 0 0 0
2421 14 16 1 0 0 0
2422 14 15 1 0 0 0
2423 18 21 1 0 0 0
2424 18 19 1 0 0 0
2425 19 20 1 0 0 0
2426 21 24 1 0 0 0
2427 21 22 1 0 0 0
2428 22 23 1 0 0 0
2429 24 26 1 0 0 0
2430 24 25 1 0 0 0
2431 26 27 1 0 0 0
2432 27 30 1 0 0 0
2433 27 29 1 0 0 0
2434 27 28 1 0 0 0
2435 31 48 1 0 0 0
2436 31 44 1 0 0 0
2437 32 33 1 0 0 0
2438 32 49 1 0 0 0
2439 32 62 1 0 0 0
2440 33 38 1 0 0 0
2441 33 34 1 0 0 0
2442 34 37 1 0 0 0
2443 34 36 1 0 0 0
2444 34 35 1 0 0 0
2445 38 41 1 0 0 0
2446 38 39 1 0 0 0
2447 39 40 1 0 0 0
2448 41 48 1 0 0 0
2449 41 42 1 0 0 0
2450 42 43 1 0 0 0
2451 44 47 1 0 0 0
2452 44 46 1 0 0 0
2453 44 45 1 0 0 0
2454 48 49 1 0 0 0
2455 50 55 1 0 0 0
2456 50 65 1 0 0 0
2457 50 51 1 0 0 0
2458 51 54 1 0 0 0
2459 51 53 1 0 0 0
2460 51 52 1 0 0 0
2461 55 56 1 0 0 0
2462 56 61 1 0 0 0
2463 56 57 1 0 0 0
2464 57 60 1 0 0 0
2465 57 59 1 0 0 0
2466 57 58 1 0 0 0
2467 61 63 1 0 0 0
2468 61 62 1 0 0 0
2469 63 65 1 0 0 0
2470 63 64 1 0 0 0
2471 65 66 1 0 0 0
2472 66 67 1 0 0 0
2473 M END
2474 > <CHROM.0>
2475 178.81152780
2476
2477 > <CHROM.1>
2478 67.89486529,-54.54634641,-113.88300982,-50.23514048,-65.69124239,-81.54903261
2479 153.14168000,63.70332497,169.76704443,74.54615662,-175.42405828,-122.99982201
2480 -72.85795679,-171.06412584,-48.08565830,-161.78903984,-53.27242771,-15.67483839
2481 164.98015446,-150.32445827,-176.44308525,66.43354421,0.53157956,-0.54872136
2482 1.64911887,-0.18190918,-0.28525951,-0.65577556
2483
2484 > <Name>
2485 1NEM.B
2486
2487 > <RI>
2488 3.89357e+07
2489
2490 > <Rbt.Current_Directory>
2491 /tmp/tmpkSNM9f/job_working_directory/000/8/working
2492
2493 > <Rbt.Executable>
2494 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
2495
2496 > <Rbt.Library>
2497 libRbt.so (2013.1, Build901 2013/11/27)
2498
2499 > <Rbt.Parameter_File>
2500 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
2501
2502 > <Rbt.Receptor>
2503 new.prm
2504
2505 > <SCORE>
2506 -35.5349
2507
2508 > <SCORE.INTER>
2509 -42.4146
2510
2511 > <SCORE.INTER.CONST>
2512 1
2513
2514 > <SCORE.INTER.POLAR>
2515 -7.54712
2516
2517 > <SCORE.INTER.REPUL>
2518 0.7561
2519
2520 > <SCORE.INTER.ROT>
2521 9
2522
2523 > <SCORE.INTER.VDW>
2524 -34.9349
2525
2526 > <SCORE.INTER.norm>
2527 -1.00987
2528
2529 > <SCORE.INTRA>
2530 7.06522
2531
2532 > <SCORE.INTRA.DIHEDRAL>
2533 6.20851
2534
2535 > <SCORE.INTRA.DIHEDRAL.0>
2536 22.4324
2537
2538 > <SCORE.INTRA.POLAR>
2539 -0.22834
2540
2541 > <SCORE.INTRA.POLAR.0>
2542 -1.83749
2543
2544 > <SCORE.INTRA.REPUL>
2545 0
2546
2547 > <SCORE.INTRA.REPUL.0>
2548 0
2549
2550 > <SCORE.INTRA.VDW>
2551 4.73732
2552
2553 > <SCORE.INTRA.VDW.0>
2554 -7.61953
2555
2556 > <SCORE.INTRA.norm>
2557 0.16822
2558
2559 > <SCORE.RESTR>
2560 0
2561
2562 > <SCORE.RESTR.CAVITY>
2563 0
2564
2565 > <SCORE.RESTR.norm>
2566 0
2567
2568 > <SCORE.SYSTEM>
2569 -0.185544
2570
2571 > <SCORE.SYSTEM.CONST>
2572 0
2573
2574 > <SCORE.SYSTEM.DIHEDRAL>
2575 0.142811
2576
2577 > <SCORE.SYSTEM.VDW>
2578 -0.256949
2579
2580 > <SCORE.SYSTEM.norm>
2581 -0.00441771
2582
2583 > <SCORE.heavy>
2584 42
2585
2586 > <SCORE.norm>
2587 -0.84607
2588
2589 $$$$
2590 1NEM.B
2591 rDOCK(R) 3D
2592 libRbt.so/2013.1/901 2013/11/27
2593 67 70 0 0 0 0 0 0 0 0999 V2000
2594 2.7331 -3.5696 1.3684 O 0 0 0 0 0 0
2595 3.5357 -3.7266 0.8531 H 0 0 0 0 0 0
2596 2.6418 -2.1817 1.6962 C 0 0 0 0 0 0
2597 2.2977 -1.3042 0.4936 C 0 0 0 0 0 0
2598 1.0009 -1.6191 -0.0049 O 0 0 0 0 0 0
2599 2.1995 0.1818 0.7999 C 0 0 0 0 0 0
2600 3.5289 0.6591 1.0190 O 0 0 0 0 0 0
2601 1.5169 0.6420 -0.4745 C 0 0 0 0 0 0
2602 2.3842 0.5639 -1.6106 O 0 0 0 0 0 0
2603 2.6488 -0.3557 -1.7520 H 0 0 0 0 0 0
2604 0.4302 -0.4359 -0.5644 C 0 0 0 0 0 0
2605 4.2034 0.1259 2.1226 C 0 0 0 0 0 0
2606 3.4565 0.5111 3.4067 C 0 0 0 0 0 0
2607 3.2532 1.9830 3.4568 N 0 3 0 0 0 0
2608 2.9475 2.3112 2.5530 H 0 0 0 0 0 0
2609 2.5521 2.2028 4.1490 H 0 0 0 0 0 0
2610 4.1219 2.4342 3.7028 H 0 0 0 0 0 0
2611 4.2006 0.0001 4.6447 C 0 0 0 0 0 0
2612 4.0947 -1.4157 4.7151 O 0 0 0 0 0 0
2613 4.6036 -1.7399 5.4706 H 0 0 0 0 0 0
2614 5.6778 0.4036 4.6076 C 0 0 0 0 0 0
2615 5.8097 1.8104 4.7673 O 0 0 0 0 0 0
2616 6.7472 2.0426 4.8196 H 0 0 0 0 0 0
2617 6.2952 -0.0300 3.2811 C 0 0 0 0 0 0
2618 5.5578 0.5529 2.1890 O 0 0 0 0 0 0
2619 7.7503 0.3792 3.1353 C 0 0 0 0 0 0
2620 8.3116 -0.0320 1.8293 N 0 3 0 0 0 0
2621 8.2407 -1.0336 1.7331 H 0 0 0 0 0 0
2622 7.7951 0.4139 1.0860 H 0 0 0 0 0 0
2623 9.2808 0.2437 1.7786 H 0 0 0 0 0 0
2624 -4.3445 -2.6438 4.6281 C 0 0 0 0 0 0
2625 -1.9713 -2.3541 1.7977 C 0 0 0 0 0 0
2626 -1.4858 -3.7962 1.6722 C 0 0 0 0 0 0
2627 -0.8904 -4.0226 0.3336 N 0 3 0 0 0 0
2628 -0.0463 -3.4765 0.2439 H 0 0 0 0 0 0
2629 -0.6710 -5.0010 0.2244 H 0 0 0 0 0 0
2630 -1.5489 -3.7440 -0.3789 H 0 0 0 0 0 0
2631 -2.6465 -4.7604 1.8775 C 0 0 0 0 0 0
2632 -2.1688 -6.0963 1.8358 O 0 0 0 0 0 0
2633 -1.8409 -6.2940 0.9476 H 0 0 0 0 0 0
2634 -3.3103 -4.4816 3.2242 C 0 0 0 0 0 0
2635 -4.4377 -5.3314 3.3931 O 0 0 0 0 0 0
2636 -5.0711 -5.1718 2.6801 H 0 0 0 0 0 0
2637 -4.9326 -1.2849 4.6025 N 0 3 0 0 0 0
2638 -5.2043 -1.0181 5.5375 H 0 0 0 0 0 0
2639 -4.2505 -0.6301 4.2504 H 0 0 0 0 0 0
2640 -5.7435 -1.2812 4.0028 H 0 0 0 0 0 0
2641 -3.7534 -3.0209 3.2809 C 0 0 0 0 0 0
2642 -2.6268 -2.1515 3.0468 O 0 0 0 0 0 0
2643 -3.6456 1.6204 -1.2723 C 0 0 0 0 0 0
2644 -3.9147 3.0597 -1.4942 N 0 3 0 0 0 0
2645 -3.5077 3.3467 -2.3716 H 0 0 0 0 0 0
2646 -4.9117 3.2158 -1.5190 H 0 0 0 0 0 0
2647 -3.5090 3.5974 -0.7432 H 0 0 0 0 0 0
2648 -4.7006 1.0302 -0.3435 C 0 0 0 0 0 0
2649 -4.4351 -0.4496 -0.1045 C 0 0 0 0 0 0
2650 -5.4735 -0.9510 0.7847 N 0 3 0 0 0 0
2651 -5.4242 -0.4648 1.6672 H 0 0 0 0 0 0
2652 -6.3788 -0.7972 0.3655 H 0 0 0 0 0 0
2653 -5.3371 -1.9388 0.9369 H 0 0 0 0 0 0
2654 -3.0519 -0.6335 0.5154 C 0 0 0 0 0 0
2655 -2.7971 -2.0380 0.7122 O 0 0 0 0 0 0
2656 -1.9653 -0.0400 -0.3920 C 0 0 0 0 0 0
2657 -0.6884 -0.1360 0.2674 O 0 0 0 0 0 0
2658 -2.2400 1.4287 -0.7050 C 0 0 0 0 0 0
2659 -1.2823 1.9009 -1.6434 O 0 0 0 0 0 0
2660 -0.4813 2.1762 -1.1765 H 0 0 0 0 0 0
2661 1 2 1 0 0 0
2662 1 3 1 0 0 0
2663 3 4 1 0 0 0
2664 4 6 1 0 0 0
2665 4 5 1 0 0 0
2666 5 11 1 0 0 0
2667 6 8 1 0 0 0
2668 6 7 1 0 0 0
2669 7 12 1 0 0 0
2670 8 11 1 0 0 0
2671 8 9 1 0 0 0
2672 9 10 1 0 0 0
2673 11 64 1 0 0 0
2674 12 13 1 0 0 0
2675 12 25 1 0 0 0
2676 13 18 1 0 0 0
2677 13 14 1 0 0 0
2678 14 17 1 0 0 0
2679 14 16 1 0 0 0
2680 14 15 1 0 0 0
2681 18 21 1 0 0 0
2682 18 19 1 0 0 0
2683 19 20 1 0 0 0
2684 21 24 1 0 0 0
2685 21 22 1 0 0 0
2686 22 23 1 0 0 0
2687 24 26 1 0 0 0
2688 24 25 1 0 0 0
2689 26 27 1 0 0 0
2690 27 30 1 0 0 0
2691 27 29 1 0 0 0
2692 27 28 1 0 0 0
2693 31 48 1 0 0 0
2694 31 44 1 0 0 0
2695 32 33 1 0 0 0
2696 32 49 1 0 0 0
2697 32 62 1 0 0 0
2698 33 38 1 0 0 0
2699 33 34 1 0 0 0
2700 34 37 1 0 0 0
2701 34 36 1 0 0 0
2702 34 35 1 0 0 0
2703 38 41 1 0 0 0
2704 38 39 1 0 0 0
2705 39 40 1 0 0 0
2706 41 48 1 0 0 0
2707 41 42 1 0 0 0
2708 42 43 1 0 0 0
2709 44 47 1 0 0 0
2710 44 46 1 0 0 0
2711 44 45 1 0 0 0
2712 48 49 1 0 0 0
2713 50 55 1 0 0 0
2714 50 65 1 0 0 0
2715 50 51 1 0 0 0
2716 51 54 1 0 0 0
2717 51 53 1 0 0 0
2718 51 52 1 0 0 0
2719 55 56 1 0 0 0
2720 56 61 1 0 0 0
2721 56 57 1 0 0 0
2722 57 60 1 0 0 0
2723 57 59 1 0 0 0
2724 57 58 1 0 0 0
2725 61 63 1 0 0 0
2726 61 62 1 0 0 0
2727 63 65 1 0 0 0
2728 63 64 1 0 0 0
2729 65 66 1 0 0 0
2730 66 67 1 0 0 0
2731 M END
2732 > <CHROM.0>
2733 61.58162740
2734
2735 > <CHROM.1>
2736 71.88785057,64.15511793,-63.95389509,-62.85502525,61.64531692,-123.20281840
2737 44.20401316,177.04680222,175.08823904,-178.87990703,-59.01946343,-172.26523730
2738 -172.52029625,-164.92338368,66.45809218,-65.75649660,-59.59104049,-155.34577605
2739 -61.75130507,-149.44681517,142.60751722,153.33766100,0.26931163,-0.90790523
2740 1.59277772,-0.08188814,0.25777279,2.47904458
2741
2742 > <Name>
2743 1NEM.B
2744
2745 > <RI>
2746 3.89357e+07
2747
2748 > <Rbt.Current_Directory>
2749 /tmp/tmpkSNM9f/job_working_directory/000/8/working
2750
2751 > <Rbt.Executable>
2752 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
2753
2754 > <Rbt.Library>
2755 libRbt.so (2013.1, Build901 2013/11/27)
2756
2757 > <Rbt.Parameter_File>
2758 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
2759
2760 > <Rbt.Receptor>
2761 new.prm
2762
2763 > <SCORE>
2764 -35.3865
2765
2766 > <SCORE.INTER>
2767 -39.4787
2768
2769 > <SCORE.INTER.CONST>
2770 1
2771
2772 > <SCORE.INTER.POLAR>
2773 -6.23996
2774
2775 > <SCORE.INTER.REPUL>
2776 0.710459
2777
2778 > <SCORE.INTER.ROT>
2779 9
2780
2781 > <SCORE.INTER.VDW>
2782 -36.2151
2783
2784 > <SCORE.INTER.norm>
2785 -0.939969
2786
2787 > <SCORE.INTRA>
2788 4.01641
2789
2790 > <SCORE.INTRA.DIHEDRAL>
2791 1.72391
2792
2793 > <SCORE.INTRA.DIHEDRAL.0>
2794 22.4324
2795
2796 > <SCORE.INTRA.POLAR>
2797 -0.142421
2798
2799 > <SCORE.INTRA.POLAR.0>
2800 -1.83749
2801
2802 > <SCORE.INTRA.REPUL>
2803 0
2804
2805 > <SCORE.INTRA.REPUL.0>
2806 0
2807
2808 > <SCORE.INTRA.VDW>
2809 3.63869
2810
2811 > <SCORE.INTRA.VDW.0>
2812 -7.61953
2813
2814 > <SCORE.INTRA.norm>
2815 0.0956289
2816
2817 > <SCORE.RESTR>
2818 0
2819
2820 > <SCORE.RESTR.CAVITY>
2821 0
2822
2823 > <SCORE.RESTR.norm>
2824 0
2825
2826 > <SCORE.SYSTEM>
2827 0.0757248
2828
2829 > <SCORE.SYSTEM.CONST>
2830 0
2831
2832 > <SCORE.SYSTEM.DIHEDRAL>
2833 0.147978
2834
2835 > <SCORE.SYSTEM.POLAR>
2836 -0.00306859
2837
2838 > <SCORE.SYSTEM.VDW>
2839 0.0121691
2840
2841 > <SCORE.SYSTEM.norm>
2842 0.00180297
2843
2844 > <SCORE.heavy>
2845 42
2846
2847 > <SCORE.norm>
2848 -0.842537
2849
2850 $$$$
2851 1NEM.B
2852 rDOCK(R) 3D
2853 libRbt.so/2013.1/901 2013/11/27
2854 67 70 0 0 0 0 0 0 0 0999 V2000
2855 3.4769 -2.0637 -1.6731 O 0 0 0 0 0 0
2856 4.0222 -1.5520 -2.2857 H 0 0 0 0 0 0
2857 3.3966 -1.3790 -0.4214 C 0 0 0 0 0 0
2858 2.7808 0.0144 -0.5400 C 0 0 0 0 0 0
2859 1.4933 -0.0540 -1.1461 O 0 0 0 0 0 0
2860 2.5022 0.7001 0.7880 C 0 0 0 0 0 0
2861 3.7631 1.0875 1.3387 O 0 0 0 0 0 0
2862 1.6071 1.8207 0.2932 C 0 0 0 0 0 0
2863 2.3296 2.7923 -0.4704 O 0 0 0 0 0 0
2864 1.7548 3.5470 -0.6589 H 0 0 0 0 0 0
2865 0.6892 1.0040 -0.6241 C 0 0 0 0 0 0
2866 4.1341 0.4626 2.5342 C 0 0 0 0 0 0
2867 3.1811 0.9046 3.6531 C 0 0 0 0 0 0
2868 3.1270 2.3888 3.7207 N 0 3 0 0 0 0
2869 3.9882 2.7733 3.3625 H 0 0 0 0 0 0
2870 2.3531 2.7232 3.1656 H 0 0 0 0 0 0
2871 3.0025 2.6773 4.6799 H 0 0 0 0 0 0
2872 3.5942 0.2916 4.9951 C 0 0 0 0 0 0
2873 3.3285 -1.1048 4.9843 O 0 0 0 0 0 0
2874 3.5850 -1.4883 5.8341 H 0 0 0 0 0 0
2875 5.0808 0.5295 5.2774 C 0 0 0 0 0 0
2876 5.3231 1.9099 5.5181 O 0 0 0 0 0 0
2877 5.2114 2.4053 4.6948 H 0 0 0 0 0 0
2878 5.9115 0.0547 4.0886 C 0 0 0 0 0 0
2879 5.4822 0.7356 2.8936 O 0 0 0 0 0 0
2880 7.3998 0.3028 4.2603 C 0 0 0 0 0 0
2881 8.1753 -0.1558 3.0864 N 0 3 0 0 0 0
2882 7.9075 -1.1003 2.8545 H 0 0 0 0 0 0
2883 7.9860 0.4490 2.3013 H 0 0 0 0 0 0
2884 9.1603 -0.1283 3.3031 H 0 0 0 0 0 0
2885 -4.3927 -3.3145 3.8892 C 0 0 0 0 0 0
2886 -1.6208 -2.0662 1.7713 C 0 0 0 0 0 0
2887 -0.7859 -3.3333 1.6028 C 0 0 0 0 0 0
2888 0.1136 -3.2031 0.4317 N 0 3 0 0 0 0
2889 0.9019 -2.6216 0.6756 H 0 0 0 0 0 0
2890 0.4420 -4.1163 0.1568 H 0 0 0 0 0 0
2891 -0.3907 -2.7823 -0.3348 H 0 0 0 0 0 0
2892 -1.6955 -4.5391 1.4085 C 0 0 0 0 0 0
2893 -0.9112 -5.7195 1.3309 O 0 0 0 0 0 0
2894 -0.6039 -5.8435 0.4222 H 0 0 0 0 0 0
2895 -2.6742 -4.6344 2.5768 C 0 0 0 0 0 0
2896 -3.5722 -5.7169 2.3686 O 0 0 0 0 0 0
2897 -4.0094 -5.6127 1.5124 H 0 0 0 0 0 0
2898 -3.6406 -3.2858 5.1645 N 0 3 0 0 0 0
2899 -4.2745 -3.4503 5.9329 H 0 0 0 0 0 0
2900 -2.9321 -4.0041 5.1531 H 0 0 0 0 0 0
2901 -3.2035 -2.3838 5.2765 H 0 0 0 0 0 0
2902 -3.4590 -3.3290 2.6915 C 0 0 0 0 0 0
2903 -2.5528 -2.2169 2.8389 O 0 0 0 0 0 0
2904 -3.5084 1.8493 -1.3068 C 0 0 0 0 0 0
2905 -3.9211 3.2604 -1.4852 N 0 3 0 0 0 0
2906 -4.9266 3.3114 -1.5485 H 0 0 0 0 0 0
2907 -3.6057 3.8056 -0.6963 H 0 0 0 0 0 0
2908 -3.5117 3.6261 -2.3316 H 0 0 0 0 0 0
2909 -4.4727 1.1397 -0.3630 C 0 0 0 0 0 0
2910 -4.0592 -0.3123 -0.1683 C 0 0 0 0 0 0
2911 -5.0168 -0.9310 0.7375 N 0 3 0 0 0 0
2912 -5.0479 -0.4104 1.6009 H 0 0 0 0 0 0
2913 -5.9318 -0.9313 0.3112 H 0 0 0 0 0 0
2914 -4.7343 -1.8806 0.9273 H 0 0 0 0 0 0
2915 -2.6463 -0.3752 0.4070 C 0 0 0 0 0 0
2916 -2.2519 -1.7525 0.5617 O 0 0 0 0 0 0
2917 -1.6502 0.3402 -0.5162 C 0 0 0 0 0 0
2918 -0.3502 0.3537 0.1039 O 0 0 0 0 0 0
2919 -2.0741 1.7820 -0.7848 C 0 0 0 0 0 0
2920 -1.1955 2.3650 -1.7382 O 0 0 0 0 0 0
2921 -1.3532 3.3181 -1.7822 H 0 0 0 0 0 0
2922 1 2 1 0 0 0
2923 1 3 1 0 0 0
2924 3 4 1 0 0 0
2925 4 6 1 0 0 0
2926 4 5 1 0 0 0
2927 5 11 1 0 0 0
2928 6 8 1 0 0 0
2929 6 7 1 0 0 0
2930 7 12 1 0 0 0
2931 8 11 1 0 0 0
2932 8 9 1 0 0 0
2933 9 10 1 0 0 0
2934 11 64 1 0 0 0
2935 12 13 1 0 0 0
2936 12 25 1 0 0 0
2937 13 18 1 0 0 0
2938 13 14 1 0 0 0
2939 14 17 1 0 0 0
2940 14 16 1 0 0 0
2941 14 15 1 0 0 0
2942 18 21 1 0 0 0
2943 18 19 1 0 0 0
2944 19 20 1 0 0 0
2945 21 24 1 0 0 0
2946 21 22 1 0 0 0
2947 22 23 1 0 0 0
2948 24 26 1 0 0 0
2949 24 25 1 0 0 0
2950 26 27 1 0 0 0
2951 27 30 1 0 0 0
2952 27 29 1 0 0 0
2953 27 28 1 0 0 0
2954 31 48 1 0 0 0
2955 31 44 1 0 0 0
2956 32 33 1 0 0 0
2957 32 49 1 0 0 0
2958 32 62 1 0 0 0
2959 33 38 1 0 0 0
2960 33 34 1 0 0 0
2961 34 37 1 0 0 0
2962 34 36 1 0 0 0
2963 34 35 1 0 0 0
2964 38 41 1 0 0 0
2965 38 39 1 0 0 0
2966 39 40 1 0 0 0
2967 41 48 1 0 0 0
2968 41 42 1 0 0 0
2969 42 43 1 0 0 0
2970 44 47 1 0 0 0
2971 44 46 1 0 0 0
2972 44 45 1 0 0 0
2973 48 49 1 0 0 0
2974 50 55 1 0 0 0
2975 50 65 1 0 0 0
2976 50 51 1 0 0 0
2977 51 54 1 0 0 0
2978 51 53 1 0 0 0
2979 51 52 1 0 0 0
2980 55 56 1 0 0 0
2981 56 61 1 0 0 0
2982 56 57 1 0 0 0
2983 57 60 1 0 0 0
2984 57 59 1 0 0 0
2985 57 58 1 0 0 0
2986 61 63 1 0 0 0
2987 61 62 1 0 0 0
2988 63 65 1 0 0 0
2989 63 64 1 0 0 0
2990 65 66 1 0 0 0
2991 66 67 1 0 0 0
2992 M END
2993 > <CHROM.0>
2994 -61.86440445
2995
2996 > <CHROM.1>
2997 59.90849061,55.84280116,-115.22974386,-66.72925538,-172.04494784,-105.35185288
2998 -26.35644147,-179.65835292,-69.80472992,-179.42239021,-49.88701875,68.10230723
2999 -169.49261611,-157.64998774,77.38081268,-84.82030340,-55.06554942,-39.65627072
3000 -56.65118112,-135.64827875,-179.12547101,68.67332264,0.50835475,-0.55985933
3001 1.52479425,0.05460434,-0.35841046,-0.68243070
3002
3003 > <Name>
3004 1NEM.B
3005
3006 > <RI>
3007 3.89357e+07
3008
3009 > <Rbt.Current_Directory>
3010 /tmp/tmpkSNM9f/job_working_directory/000/8/working
3011
3012 > <Rbt.Executable>
3013 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
3014
3015 > <Rbt.Library>
3016 libRbt.so (2013.1, Build901 2013/11/27)
3017
3018 > <Rbt.Parameter_File>
3019 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
3020
3021 > <Rbt.Receptor>
3022 new.prm
3023
3024 > <SCORE>
3025 -34.735
3026
3027 > <SCORE.INTER>
3028 -48.2991
3029
3030 > <SCORE.INTER.CONST>
3031 1
3032
3033 > <SCORE.INTER.POLAR>
3034 -8.69126
3035
3036 > <SCORE.INTER.REPUL>
3037 0.536428
3038
3039 > <SCORE.INTER.ROT>
3040 9
3041
3042 > <SCORE.INTER.VDW>
3043 -35.831
3044
3045 > <SCORE.INTER.norm>
3046 -1.14998
3047
3048 > <SCORE.INTRA>
3049 13.6724
3050
3051 > <SCORE.INTRA.DIHEDRAL>
3052 7.89869
3053
3054 > <SCORE.INTRA.DIHEDRAL.0>
3055 22.4324
3056
3057 > <SCORE.INTRA.POLAR>
3058 1.75152
3059
3060 > <SCORE.INTRA.POLAR.0>
3061 -1.83749
3062
3063 > <SCORE.INTRA.REPUL>
3064 0
3065
3066 > <SCORE.INTRA.REPUL.0>
3067 0
3068
3069 > <SCORE.INTRA.VDW>
3070 3.76784
3071
3072 > <SCORE.INTRA.VDW.0>
3073 -7.61953
3074
3075 > <SCORE.INTRA.norm>
3076 0.325533
3077
3078 > <SCORE.RESTR>
3079 0
3080
3081 > <SCORE.RESTR.CAVITY>
3082 0
3083
3084 > <SCORE.RESTR.norm>
3085 0
3086
3087 > <SCORE.SYSTEM>
3088 -0.10826
3089
3090 > <SCORE.SYSTEM.CONST>
3091 0
3092
3093 > <SCORE.SYSTEM.DIHEDRAL>
3094 0.152598
3095
3096 > <SCORE.SYSTEM.VDW>
3097 -0.184559
3098
3099 > <SCORE.SYSTEM.norm>
3100 -0.00257762
3101
3102 > <SCORE.heavy>
3103 42
3104
3105 > <SCORE.norm>
3106 -0.827024
3107
3108 $$$$
3109 1NEM.B
3110 rDOCK(R) 3D
3111 libRbt.so/2013.1/901 2013/11/27
3112 67 70 0 0 0 0 0 0 0 0999 V2000
3113 1.2170 -3.6256 2.0836 O 0 0 0 0 0 0
3114 1.2985 -4.3843 2.6770 H 0 0 0 0 0 0
3115 2.5165 -3.1072 1.7926 C 0 0 0 0 0 0
3116 2.4855 -1.9200 0.8311 C 0 0 0 0 0 0
3117 1.2684 -1.9031 0.0910 O 0 0 0 0 0 0
3118 2.4998 -0.5572 1.5051 C 0 0 0 0 0 0
3119 3.8153 -0.3551 2.0265 O 0 0 0 0 0 0
3120 2.1040 0.2992 0.3169 C 0 0 0 0 0 0
3121 3.1417 0.3716 -0.6665 O 0 0 0 0 0 0
3122 3.3029 -0.5097 -1.0310 H 0 0 0 0 0 0
3123 0.9375 -0.5466 -0.2073 C 0 0 0 0 0 0
3124 3.9122 -0.1862 3.4119 C 0 0 0 0 0 0
3125 3.1985 1.1114 3.8147 C 0 0 0 0 0 0
3126 3.7199 2.2503 3.0138 N 0 3 0 0 0 0
3127 4.6901 2.4060 3.2426 H 0 0 0 0 0 0
3128 3.6364 2.0369 2.0308 H 0 0 0 0 0 0
3129 3.1867 3.0811 3.2241 H 0 0 0 0 0 0
3130 3.3383 1.3664 5.3190 C 0 0 0 0 0 0
3131 2.5553 0.4228 6.0381 O 0 0 0 0 0 0
3132 2.7200 0.5227 6.9857 H 0 0 0 0 0 0
3133 4.8008 1.2656 5.7633 C 0 0 0 0 0 0
3134 5.5550 2.3461 5.2287 O 0 0 0 0 0 0
3135 5.2396 3.1782 5.6078 H 0 0 0 0 0 0
3136 5.3892 -0.0622 5.2947 C 0 0 0 0 0 0
3137 5.2600 -0.1723 3.8639 O 0 0 0 0 0 0
3138 6.8575 -0.2242 5.6465 C 0 0 0 0 0 0
3139 7.0451 -0.6536 7.0502 N 0 3 0 0 0 0
3140 8.0295 -0.6629 7.2703 H 0 0 0 0 0 0
3141 6.5698 -0.0101 7.6650 H 0 0 0 0 0 0
3142 6.6638 -1.5798 7.1718 H 0 0 0 0 0 0
3143 -5.5591 -2.4391 3.7166 C 0 0 0 0 0 0
3144 -2.4551 -2.0795 1.7258 C 0 0 0 0 0 0
3145 -2.1142 -3.5412 1.4461 C 0 0 0 0 0 0
3146 -1.1872 -3.6404 0.2935 N 0 3 0 0 0 0
3147 -0.2700 -3.3231 0.5708 H 0 0 0 0 0 0
3148 -1.1326 -4.5999 -0.0125 H 0 0 0 0 0 0
3149 -1.5279 -3.0651 -0.4628 H 0 0 0 0 0 0
3150 -3.3827 -4.3270 1.1421 C 0 0 0 0 0 0
3151 -3.0616 -5.6976 0.9606 O 0 0 0 0 0 0
3152 -2.5444 -6.0105 1.7157 H 0 0 0 0 0 0
3153 -4.3714 -4.1672 2.2949 C 0 0 0 0 0 0
3154 -5.5852 -4.8410 1.9882 O 0 0 0 0 0 0
3155 -5.4119 -5.7870 1.8871 H 0 0 0 0 0 0
3156 -6.9575 -2.8277 3.4224 N 0 3 0 0 0 0
3157 -6.9692 -3.7387 2.9873 H 0 0 0 0 0 0
3158 -7.4856 -2.8584 4.2816 H 0 0 0 0 0 0
3159 -7.3697 -2.1515 2.7979 H 0 0 0 0 0 0
3160 -4.6501 -2.6830 2.5245 C 0 0 0 0 0 0
3161 -3.4162 -1.9793 2.7734 O 0 0 0 0 0 0
3162 -2.3369 2.4066 -1.1119 C 0 0 0 0 0 0
3163 -2.1257 3.8695 -1.2054 N 0 3 0 0 0 0
3164 -2.2770 4.2898 -0.3008 H 0 0 0 0 0 0
3165 -1.1807 4.0544 -1.5082 H 0 0 0 0 0 0
3166 -2.7746 4.2612 -1.8711 H 0 0 0 0 0 0
3167 -3.6279 2.1139 -0.3557 C 0 0 0 0 0 0
3168 -3.8569 0.6127 -0.2498 C 0 0 0 0 0 0
3169 -5.1003 0.4015 0.4780 N 0 3 0 0 0 0
3170 -5.4105 -0.5491 0.3450 H 0 0 0 0 0 0
3171 -4.9479 0.5717 1.4612 H 0 0 0 0 0 0
3172 -5.8038 1.0364 0.1322 H 0 0 0 0 0 0
3173 -2.6831 -0.0398 0.4767 C 0 0 0 0 0 0
3174 -2.8941 -1.4635 0.5477 O 0 0 0 0 0 0
3175 -1.3640 0.2447 -0.2548 C 0 0 0 0 0 0
3176 -0.2687 -0.2940 0.5099 O 0 0 0 0 0 0
3177 -1.1378 1.7436 -0.4360 C 0 0 0 0 0 0
3178 0.0265 1.9558 -1.2233 O 0 0 0 0 0 0
3179 -0.0556 1.4741 -2.0579 H 0 0 0 0 0 0
3180 1 2 1 0 0 0
3181 1 3 1 0 0 0
3182 3 4 1 0 0 0
3183 4 6 1 0 0 0
3184 4 5 1 0 0 0
3185 5 11 1 0 0 0
3186 6 8 1 0 0 0
3187 6 7 1 0 0 0
3188 7 12 1 0 0 0
3189 8 11 1 0 0 0
3190 8 9 1 0 0 0
3191 9 10 1 0 0 0
3192 11 64 1 0 0 0
3193 12 13 1 0 0 0
3194 12 25 1 0 0 0
3195 13 18 1 0 0 0
3196 13 14 1 0 0 0
3197 14 17 1 0 0 0
3198 14 16 1 0 0 0
3199 14 15 1 0 0 0
3200 18 21 1 0 0 0
3201 18 19 1 0 0 0
3202 19 20 1 0 0 0
3203 21 24 1 0 0 0
3204 21 22 1 0 0 0
3205 22 23 1 0 0 0
3206 24 26 1 0 0 0
3207 24 25 1 0 0 0
3208 26 27 1 0 0 0
3209 27 30 1 0 0 0
3210 27 29 1 0 0 0
3211 27 28 1 0 0 0
3212 31 48 1 0 0 0
3213 31 44 1 0 0 0
3214 32 33 1 0 0 0
3215 32 49 1 0 0 0
3216 32 62 1 0 0 0
3217 33 38 1 0 0 0
3218 33 34 1 0 0 0
3219 34 37 1 0 0 0
3220 34 36 1 0 0 0
3221 34 35 1 0 0 0
3222 38 41 1 0 0 0
3223 38 39 1 0 0 0
3224 39 40 1 0 0 0
3225 41 48 1 0 0 0
3226 41 42 1 0 0 0
3227 42 43 1 0 0 0
3228 44 47 1 0 0 0
3229 44 46 1 0 0 0
3230 44 45 1 0 0 0
3231 48 49 1 0 0 0
3232 50 55 1 0 0 0
3233 50 65 1 0 0 0
3234 50 51 1 0 0 0
3235 51 54 1 0 0 0
3236 51 53 1 0 0 0
3237 51 52 1 0 0 0
3238 55 56 1 0 0 0
3239 56 61 1 0 0 0
3240 56 57 1 0 0 0
3241 57 60 1 0 0 0
3242 57 59 1 0 0 0
3243 57 58 1 0 0 0
3244 61 63 1 0 0 0
3245 61 62 1 0 0 0
3246 63 65 1 0 0 0
3247 63 64 1 0 0 0
3248 65 66 1 0 0 0
3249 66 67 1 0 0 0
3250 M END
3251 > <CHROM.0>
3252 -60.63340049
3253
3254 > <CHROM.1>
3255 178.68268132,-20.69607307,-119.09631799,-64.96123782,63.56252232,-127.53913588
3256 -65.19120695,173.84944378,65.25413926,80.73996383,-174.54140856,-72.85867801
3257 46.95738205,-153.27769459,72.64497860,52.04578399,62.40619749,46.86693608
3258 164.37740306,-143.72163634,158.50354197,-67.27161870,0.08717071,-0.74086915
3259 1.95685130,-0.00967220,0.42290140,2.50165482
3260
3261 > <Name>
3262 1NEM.B
3263
3264 > <RI>
3265 3.89357e+07
3266
3267 > <Rbt.Current_Directory>
3268 /tmp/tmpkSNM9f/job_working_directory/000/8/working
3269
3270 > <Rbt.Executable>
3271 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
3272
3273 > <Rbt.Library>
3274 libRbt.so (2013.1, Build901 2013/11/27)
3275
3276 > <Rbt.Parameter_File>
3277 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
3278
3279 > <Rbt.Receptor>
3280 new.prm
3281
3282 > <SCORE>
3283 -34.5894
3284
3285 > <SCORE.INTER>
3286 -36.2075
3287
3288 > <SCORE.INTER.CONST>
3289 1
3290
3291 > <SCORE.INTER.POLAR>
3292 -5.89385
3293
3294 > <SCORE.INTER.REPUL>
3295 0.0865421
3296
3297 > <SCORE.INTER.ROT>
3298 9
3299
3300 > <SCORE.INTER.VDW>
3301 -31.0012
3302
3303 > <SCORE.INTER.norm>
3304 -0.862084
3305
3306 > <SCORE.INTRA>
3307 1.72262
3308
3309 > <SCORE.INTRA.DIHEDRAL>
3310 10.4011
3311
3312 > <SCORE.INTRA.DIHEDRAL.0>
3313 22.4324
3314
3315 > <SCORE.INTRA.POLAR>
3316 -1.36571
3317
3318 > <SCORE.INTRA.POLAR.0>
3319 -1.83749
3320
3321 > <SCORE.INTRA.REPUL>
3322 0.00405408
3323
3324 > <SCORE.INTRA.REPUL.0>
3325 0
3326
3327 > <SCORE.INTRA.VDW>
3328 1.14522
3329
3330 > <SCORE.INTRA.VDW.0>
3331 -7.61953
3332
3333 > <SCORE.INTRA.norm>
3334 0.0410148
3335
3336 > <SCORE.RESTR>
3337 0
3338
3339 > <SCORE.RESTR.CAVITY>
3340 0
3341
3342 > <SCORE.RESTR.norm>
3343 0
3344
3345 > <SCORE.SYSTEM>
3346 -0.104475
3347
3348 > <SCORE.SYSTEM.CONST>
3349 0
3350
3351 > <SCORE.SYSTEM.DIHEDRAL>
3352 0.138011
3353
3354 > <SCORE.SYSTEM.VDW>
3355 -0.17348
3356
3357 > <SCORE.SYSTEM.norm>
3358 -0.00248749
3359
3360 > <SCORE.heavy>
3361 42
3362
3363 > <SCORE.norm>
3364 -0.823557
3365
3366 $$$$
3367 1NEM.B
3368 rDOCK(R) 3D
3369 libRbt.so/2013.1/901 2013/11/27
3370 67 70 0 0 0 0 0 0 0 0999 V2000
3371 2.5374 -0.4969 4.7245 O 0 0 0 0 0 0
3372 1.7006 -0.4952 4.2405 H 0 0 0 0 0 0
3373 3.4631 -1.3679 4.0715 C 0 0 0 0 0 0
3374 3.5781 -1.1024 2.5712 C 0 0 0 0 0 0
3375 2.3786 -1.4770 1.9001 O 0 0 0 0 0 0
3376 3.7415 0.3620 2.1967 C 0 0 0 0 0 0
3377 5.0661 0.7502 2.5682 O 0 0 0 0 0 0
3378 3.4586 0.2595 0.7096 C 0 0 0 0 0 0
3379 4.5077 -0.4128 0.0050 O 0 0 0 0 0 0
3380 4.6387 -1.2928 0.3843 H 0 0 0 0 0 0
3381 2.2083 -0.6262 0.7663 C 0 0 0 0 0 0
3382 5.1768 1.5689 3.6972 C 0 0 0 0 0 0
3383 6.4916 1.2542 4.4236 C 0 0 0 0 0 0
3384 6.5838 -0.2029 4.7036 N 0 3 0 0 0 0
3385 5.9454 -0.4435 5.4469 H 0 0 0 0 0 0
3386 6.3423 -0.7217 3.8721 H 0 0 0 0 0 0
3387 7.5265 -0.4328 4.9817 H 0 0 0 0 0 0
3388 6.6200 2.0859 5.7039 C 0 0 0 0 0 0
3389 6.8459 3.4485 5.3678 O 0 0 0 0 0 0
3390 6.0217 3.8436 5.0523 H 0 0 0 0 0 0
3391 5.3591 1.9716 6.5661 C 0 0 0 0 0 0
3392 5.2431 0.6588 7.1000 O 0 0 0 0 0 0
3393 5.9923 0.4814 7.6856 H 0 0 0 0 0 0
3394 4.1298 2.3018 5.7242 C 0 0 0 0 0 0
3395 4.0738 1.4247 4.5825 O 0 0 0 0 0 0
3396 2.8250 2.1607 6.4880 C 0 0 0 0 0 0
3397 1.6577 2.0986 5.5806 N 0 3 0 0 0 0
3398 0.8079 2.1381 6.1227 H 0 0 0 0 0 0
3399 1.6856 2.8800 4.9429 H 0 0 0 0 0 0
3400 1.6842 1.2360 5.0580 H 0 0 0 0 0 0
3401 -3.2889 -2.8739 4.0632 C 0 0 0 0 0 0
3402 -0.5823 -1.9311 1.7152 C 0 0 0 0 0 0
3403 0.0722 -3.2869 1.4613 C 0 0 0 0 0 0
3404 0.8740 -3.2443 0.2152 N 0 3 0 0 0 0
3405 1.8031 -2.9093 0.4239 H 0 0 0 0 0 0
3406 0.9315 -4.1706 -0.1795 H 0 0 0 0 0 0
3407 0.4333 -2.6232 -0.4474 H 0 0 0 0 0 0
3408 -0.9924 -4.3689 1.3393 C 0 0 0 0 0 0
3409 -0.3691 -5.6343 1.1812 O 0 0 0 0 0 0
3410 0.1529 -5.8375 1.9697 H 0 0 0 0 0 0
3411 -1.8684 -4.3673 2.5901 C 0 0 0 0 0 0
3412 -2.9075 -5.3281 2.4542 O 0 0 0 0 0 0
3413 -2.5980 -6.1854 2.7772 H 0 0 0 0 0 0
3414 -2.6145 -3.5491 5.1956 N 0 3 0 0 0 0
3415 -2.7842 -4.5430 5.1442 H 0 0 0 0 0 0
3416 -1.6219 -3.3742 5.1482 H 0 0 0 0 0 0
3417 -2.9782 -3.1905 6.0653 H 0 0 0 0 0 0
3418 -2.4734 -2.9786 2.7862 C 0 0 0 0 0 0
3419 -1.4279 -1.9881 2.8610 O 0 0 0 0 0 0
3420 -0.8613 2.1683 -1.4973 C 0 0 0 0 0 0
3421 -0.8614 3.6236 -1.7720 N 0 3 0 0 0 0
3422 -1.5425 3.8309 -2.4868 H 0 0 0 0 0 0
3423 -1.0961 4.1253 -0.9282 H 0 0 0 0 0 0
3424 0.0541 3.9064 -2.0875 H 0 0 0 0 0 0
3425 -2.2557 1.7171 -1.0776 C 0 0 0 0 0 0
3426 -2.2701 0.2224 -0.7896 C 0 0 0 0 0 0
3427 -3.6239 -0.1432 -0.3975 N 0 3 0 0 0 0
3428 -4.2392 -0.0564 -1.1922 H 0 0 0 0 0 0
3429 -3.6328 -1.0970 -0.0672 H 0 0 0 0 0 0
3430 -3.9375 0.4704 0.3392 H 0 0 0 0 0 0
3431 -1.2752 -0.0997 0.3231 C 0 0 0 0 0 0
3432 -1.2744 -1.5193 0.5700 O 0 0 0 0 0 0
3433 0.1398 0.3518 -0.0643 C 0 0 0 0 0 0
3434 1.0317 0.1296 1.0446 O 0 0 0 0 0 0
3435 0.1740 1.8350 -0.4242 C 0 0 0 0 0 0
3436 1.4705 2.1794 -0.8941 O 0 0 0 0 0 0
3437 1.5322 3.1390 -0.9979 H 0 0 0 0 0 0
3438 1 2 1 0 0 0
3439 1 3 1 0 0 0
3440 3 4 1 0 0 0
3441 4 6 1 0 0 0
3442 4 5 1 0 0 0
3443 5 11 1 0 0 0
3444 6 8 1 0 0 0
3445 6 7 1 0 0 0
3446 7 12 1 0 0 0
3447 8 11 1 0 0 0
3448 8 9 1 0 0 0
3449 9 10 1 0 0 0
3450 11 64 1 0 0 0
3451 12 13 1 0 0 0
3452 12 25 1 0 0 0
3453 13 18 1 0 0 0
3454 13 14 1 0 0 0
3455 14 17 1 0 0 0
3456 14 16 1 0 0 0
3457 14 15 1 0 0 0
3458 18 21 1 0 0 0
3459 18 19 1 0 0 0
3460 19 20 1 0 0 0
3461 21 24 1 0 0 0
3462 21 22 1 0 0 0
3463 22 23 1 0 0 0
3464 24 26 1 0 0 0
3465 24 25 1 0 0 0
3466 26 27 1 0 0 0
3467 27 30 1 0 0 0
3468 27 29 1 0 0 0
3469 27 28 1 0 0 0
3470 31 48 1 0 0 0
3471 31 44 1 0 0 0
3472 32 33 1 0 0 0
3473 32 49 1 0 0 0
3474 32 62 1 0 0 0
3475 33 38 1 0 0 0
3476 33 34 1 0 0 0
3477 34 37 1 0 0 0
3478 34 36 1 0 0 0
3479 34 35 1 0 0 0
3480 38 41 1 0 0 0
3481 38 39 1 0 0 0
3482 39 40 1 0 0 0
3483 41 48 1 0 0 0
3484 41 42 1 0 0 0
3485 42 43 1 0 0 0
3486 44 47 1 0 0 0
3487 44 46 1 0 0 0
3488 44 45 1 0 0 0
3489 48 49 1 0 0 0
3490 50 55 1 0 0 0
3491 50 65 1 0 0 0
3492 50 51 1 0 0 0
3493 51 54 1 0 0 0
3494 51 53 1 0 0 0
3495 51 52 1 0 0 0
3496 55 56 1 0 0 0
3497 56 61 1 0 0 0
3498 56 57 1 0 0 0
3499 57 60 1 0 0 0
3500 57 59 1 0 0 0
3501 57 58 1 0 0 0
3502 61 63 1 0 0 0
3503 61 62 1 0 0 0
3504 63 65 1 0 0 0
3505 63 64 1 0 0 0
3506 65 66 1 0 0 0
3507 66 67 1 0 0 0
3508 M END
3509 > <CHROM.0>
3510 79.24041800
3511
3512 > <CHROM.1>
3513 50.04243616,-69.00605064,-106.41836412,147.65525144,57.11041077,-139.89753381
3514 -72.99792763,74.70228173,63.17517121,-163.49675653,-171.98400099,42.11030092
3515 -80.63068893,-145.63860114,86.76389186,62.85595709,88.43062140,-57.53178051
3516 68.43906977,-169.48972868,126.85548596,66.11707822,1.44642650,-0.36350701
3517 2.40818454,0.03279400,0.63998964,2.35406070
3518
3519 > <Name>
3520 1NEM.B
3521
3522 > <RI>
3523 3.89357e+07
3524
3525 > <Rbt.Current_Directory>
3526 /tmp/tmpkSNM9f/job_working_directory/000/8/working
3527
3528 > <Rbt.Executable>
3529 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
3530
3531 > <Rbt.Library>
3532 libRbt.so (2013.1, Build901 2013/11/27)
3533
3534 > <Rbt.Parameter_File>
3535 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
3536
3537 > <Rbt.Receptor>
3538 new.prm
3539
3540 > <SCORE>
3541 -34.254
3542
3543 > <SCORE.INTER>
3544 -45.6634
3545
3546 > <SCORE.INTER.CONST>
3547 1
3548
3549 > <SCORE.INTER.POLAR>
3550 -9.74313
3551
3552 > <SCORE.INTER.REPUL>
3553 0.843867
3554
3555 > <SCORE.INTER.ROT>
3556 9
3557
3558 > <SCORE.INTER.VDW>
3559 -31.1561
3560
3561 > <SCORE.INTER.norm>
3562 -1.08722
3563
3564 > <SCORE.INTRA>
3565 10.1973
3566
3567 > <SCORE.INTRA.DIHEDRAL>
3568 15.9965
3569
3570 > <SCORE.INTRA.DIHEDRAL.0>
3571 22.4324
3572
3573 > <SCORE.INTRA.POLAR>
3574 -0.504672
3575
3576 > <SCORE.INTRA.POLAR.0>
3577 -1.83749
3578
3579 > <SCORE.INTRA.REPUL>
3580 0.11267
3581
3582 > <SCORE.INTRA.REPUL.0>
3583 0
3584
3585 > <SCORE.INTRA.VDW>
3586 3.35155
3587
3588 > <SCORE.INTRA.VDW.0>
3589 -7.61953
3590
3591 > <SCORE.INTRA.norm>
3592 0.242792
3593
3594 > <SCORE.RESTR>
3595 0
3596
3597 > <SCORE.RESTR.CAVITY>
3598 0
3599
3600 > <SCORE.RESTR.norm>
3601 0
3602
3603 > <SCORE.SYSTEM>
3604 1.21222
3605
3606 > <SCORE.SYSTEM.CONST>
3607 0
3608
3609 > <SCORE.SYSTEM.DIHEDRAL>
3610 1.75015
3611
3612 > <SCORE.SYSTEM.VDW>
3613 0.337143
3614
3615 > <SCORE.SYSTEM.norm>
3616 0.0288623
3617
3618 > <SCORE.heavy>
3619 42
3620
3621 > <SCORE.norm>
3622 -0.815571
3623
3624 $$$$
3625 1NEM.B
3626 rDOCK(R) 3D
3627 libRbt.so/2013.1/901 2013/11/27
3628 67 70 0 0 0 0 0 0 0 0999 V2000
3629 4.9736 -0.9064 0.1862 O 0 0 0 0 0 0
3630 5.3419 -0.2939 -0.4647 H 0 0 0 0 0 0
3631 3.5775 -1.0824 -0.0626 C 0 0 0 0 0 0
3632 2.8155 0.2386 -0.1578 C 0 0 0 0 0 0
3633 1.6035 0.0694 -0.8871 O 0 0 0 0 0 0
3634 2.3425 0.7958 1.1754 C 0 0 0 0 0 0
3635 3.4958 1.2821 1.8657 O 0 0 0 0 0 0
3636 1.3694 1.8413 0.6637 C 0 0 0 0 0 0
3637 2.0376 2.9376 0.0307 O 0 0 0 0 0 0
3638 1.3950 3.6292 -0.1795 H 0 0 0 0 0 0
3639 0.6381 0.9928 -0.3833 C 0 0 0 0 0 0
3640 4.2582 0.3264 2.5459 C 0 0 0 0 0 0
3641 3.5987 0.0218 3.8978 C 0 0 0 0 0 0
3642 3.3718 1.2835 4.6507 N 0 3 0 0 0 0
3643 2.7251 1.1126 5.4061 H 0 0 0 0 0 0
3644 4.2483 1.6136 5.0269 H 0 0 0 0 0 0
3645 2.9880 1.9809 4.0301 H 0 0 0 0 0 0
3646 4.4398 -0.9742 4.7028 C 0 0 0 0 0 0
3647 4.3660 -2.2591 4.0992 O 0 0 0 0 0 0
3648 3.4591 -2.5898 4.1548 H 0 0 0 0 0 0
3649 5.9026 -0.5264 4.7808 C 0 0 0 0 0 0
3650 6.0190 0.6434 5.5809 O 0 0 0 0 0 0
3651 6.9515 0.8873 5.6617 H 0 0 0 0 0 0
3652 6.4307 -0.2509 3.3758 C 0 0 0 0 0 0
3653 5.6055 0.7398 2.7327 O 0 0 0 0 0 0
3654 7.8635 0.2521 3.3622 C 0 0 0 0 0 0
3655 8.4878 0.1054 2.0286 N 0 3 0 0 0 0
3656 8.3610 -0.8399 1.7001 H 0 0 0 0 0 0
3657 8.0536 0.7465 1.3818 H 0 0 0 0 0 0
3658 9.4736 0.3098 2.0951 H 0 0 0 0 0 0
3659 -3.7620 -2.4856 4.4907 C 0 0 0 0 0 0
3660 -1.4343 -2.2211 1.6203 C 0 0 0 0 0 0
3661 -0.9244 -3.6568 1.5219 C 0 0 0 0 0 0
3662 -0.3438 -3.9044 0.1806 N 0 3 0 0 0 0
3663 -0.8781 -4.6193 -0.2909 H 0 0 0 0 0 0
3664 -0.3709 -3.0533 -0.3599 H 0 0 0 0 0 0
3665 0.6133 -4.2097 0.2794 H 0 0 0 0 0 0
3666 -2.0643 -4.6365 1.7666 C 0 0 0 0 0 0
3667 -1.5630 -5.9642 1.7495 O 0 0 0 0 0 0
3668 -0.7701 -6.0167 2.3010 H 0 0 0 0 0 0
3669 -2.7142 -4.3376 3.1158 C 0 0 0 0 0 0
3670 -3.8234 -5.2032 3.3209 O 0 0 0 0 0 0
3671 -4.2293 -5.0095 4.1769 H 0 0 0 0 0 0
3672 -4.6966 -1.3439 4.3640 N 0 3 0 0 0 0
3673 -4.2937 -0.6449 3.7572 H 0 0 0 0 0 0
3674 -5.5694 -1.6660 3.9734 H 0 0 0 0 0 0
3675 -4.8629 -0.9433 5.2745 H 0 0 0 0 0 0
3676 -3.1830 -2.8841 3.1443 C 0 0 0 0 0 0
3677 -2.0759 -2.0006 2.8736 O 0 0 0 0 0 0
3678 -3.4893 1.6876 -1.2990 C 0 0 0 0 0 0
3679 -3.9051 3.0995 -1.4631 N 0 3 0 0 0 0
3680 -3.5822 3.4437 -2.3548 H 0 0 0 0 0 0
3681 -4.9119 3.1606 -1.4236 H 0 0 0 0 0 0
3682 -3.5053 3.6561 -0.7228 H 0 0 0 0 0 0
3683 -4.4848 0.9513 -0.4095 C 0 0 0 0 0 0
3684 -4.0686 -0.5019 -0.2299 C 0 0 0 0 0 0
3685 -5.0564 -1.1464 0.6238 N 0 3 0 0 0 0
3686 -4.7343 -2.0692 0.8735 H 0 0 0 0 0 0
3687 -5.1875 -0.5976 1.4608 H 0 0 0 0 0 0
3688 -5.9324 -1.2185 0.1287 H 0 0 0 0 0 0
3689 -2.6789 -0.5681 0.3992 C 0 0 0 0 0 0
3690 -2.2808 -1.9458 0.5397 O 0 0 0 0 0 0
3691 -1.6526 0.1738 -0.4682 C 0 0 0 0 0 0
3692 -0.3781 0.1822 0.2028 O 0 0 0 0 0 0
3693 -2.0762 1.6183 -0.7223 C 0 0 0 0 0 0
3694 -1.1652 2.2276 -1.6275 O 0 0 0 0 0 0
3695 -1.2597 1.8242 -2.5014 H 0 0 0 0 0 0
3696 1 2 1 0 0 0
3697 1 3 1 0 0 0
3698 3 4 1 0 0 0
3699 4 6 1 0 0 0
3700 4 5 1 0 0 0
3701 5 11 1 0 0 0
3702 6 8 1 0 0 0
3703 6 7 1 0 0 0
3704 7 12 1 0 0 0
3705 8 11 1 0 0 0
3706 8 9 1 0 0 0
3707 9 10 1 0 0 0
3708 11 64 1 0 0 0
3709 12 13 1 0 0 0
3710 12 25 1 0 0 0
3711 13 18 1 0 0 0
3712 13 14 1 0 0 0
3713 14 17 1 0 0 0
3714 14 16 1 0 0 0
3715 14 15 1 0 0 0
3716 18 21 1 0 0 0
3717 18 19 1 0 0 0
3718 19 20 1 0 0 0
3719 21 24 1 0 0 0
3720 21 22 1 0 0 0
3721 22 23 1 0 0 0
3722 24 26 1 0 0 0
3723 24 25 1 0 0 0
3724 26 27 1 0 0 0
3725 27 30 1 0 0 0
3726 27 29 1 0 0 0
3727 27 28 1 0 0 0
3728 31 48 1 0 0 0
3729 31 44 1 0 0 0
3730 32 33 1 0 0 0
3731 32 49 1 0 0 0
3732 32 62 1 0 0 0
3733 33 38 1 0 0 0
3734 33 34 1 0 0 0
3735 34 37 1 0 0 0
3736 34 36 1 0 0 0
3737 34 35 1 0 0 0
3738 38 41 1 0 0 0
3739 38 39 1 0 0 0
3740 39 40 1 0 0 0
3741 41 48 1 0 0 0
3742 41 42 1 0 0 0
3743 42 43 1 0 0 0
3744 44 47 1 0 0 0
3745 44 46 1 0 0 0
3746 44 45 1 0 0 0
3747 48 49 1 0 0 0
3748 50 55 1 0 0 0
3749 50 65 1 0 0 0
3750 50 51 1 0 0 0
3751 51 54 1 0 0 0
3752 51 53 1 0 0 0
3753 51 52 1 0 0 0
3754 55 56 1 0 0 0
3755 56 61 1 0 0 0
3756 56 57 1 0 0 0
3757 57 60 1 0 0 0
3758 57 59 1 0 0 0
3759 57 58 1 0 0 0
3760 61 63 1 0 0 0
3761 61 62 1 0 0 0
3762 63 65 1 0 0 0
3763 63 64 1 0 0 0
3764 65 66 1 0 0 0
3765 66 67 1 0 0 0
3766 M END
3767 > <CHROM.0>
3768 -57.12889923
3769
3770 > <CHROM.1>
3771 -52.32909931,157.73410400,-81.61834720,-80.85448492,-172.90164475,-111.35754989
3772 164.69503235,-65.07028564,176.93104382,161.96345267,-50.99843888,-156.01967771
3773 -44.48798277,-171.28837123,-117.17263955,47.59884108,179.92884158,-151.07005079
3774 -171.51228055,-149.52464665,-171.54844846,-53.88810571,0.62049856,-0.64758828
3775 1.62200938,0.01472642,-0.26956725,-0.66860003
3776
3777 > <Name>
3778 1NEM.B
3779
3780 > <RI>
3781 3.89357e+07
3782
3783 > <Rbt.Current_Directory>
3784 /tmp/tmpkSNM9f/job_working_directory/000/8/working
3785
3786 > <Rbt.Executable>
3787 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
3788
3789 > <Rbt.Library>
3790 libRbt.so (2013.1, Build901 2013/11/27)
3791
3792 > <Rbt.Parameter_File>
3793 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
3794
3795 > <Rbt.Receptor>
3796 new.prm
3797
3798 > <SCORE>
3799 -34.1942
3800
3801 > <SCORE.INTER>
3802 -46.7345
3803
3804 > <SCORE.INTER.CONST>
3805 1
3806
3807 > <SCORE.INTER.POLAR>
3808 -7.59189
3809
3810 > <SCORE.INTER.REPUL>
3811 0.152488
3812
3813 > <SCORE.INTER.ROT>
3814 9
3815
3816 > <SCORE.INTER.VDW>
3817 -36.0845
3818
3819 > <SCORE.INTER.norm>
3820 -1.11273
3821
3822 > <SCORE.INTRA>
3823 12.5904
3824
3825 > <SCORE.INTRA.DIHEDRAL>
3826 6.24362
3827
3828 > <SCORE.INTRA.DIHEDRAL.0>
3829 22.4324
3830
3831 > <SCORE.INTRA.POLAR>
3832 1.01014
3833
3834 > <SCORE.INTRA.POLAR.0>
3835 -1.83749
3836
3837 > <SCORE.INTRA.REPUL>
3838 0
3839
3840 > <SCORE.INTRA.REPUL.0>
3841 0
3842
3843 > <SCORE.INTRA.VDW>
3844 6.03407
3845
3846 > <SCORE.INTRA.VDW.0>
3847 -7.61953
3848
3849 > <SCORE.INTRA.norm>
3850 0.299771
3851
3852 > <SCORE.RESTR>
3853 0
3854
3855 > <SCORE.RESTR.CAVITY>
3856 0
3857
3858 > <SCORE.RESTR.norm>
3859 0
3860
3861 > <SCORE.SYSTEM>
3862 -0.0500927
3863
3864 > <SCORE.SYSTEM.CONST>
3865 0
3866
3867 > <SCORE.SYSTEM.DIHEDRAL>
3868 0.175174
3869
3870 > <SCORE.SYSTEM.VDW>
3871 -0.13768
3872
3873 > <SCORE.SYSTEM.norm>
3874 -0.00119268
3875
3876 > <SCORE.heavy>
3877 42
3878
3879 > <SCORE.norm>
3880 -0.814149
3881
3882 $$$$
3883 1NEM.B
3884 rDOCK(R) 3D
3885 libRbt.so/2013.1/901 2013/11/27
3886 67 70 0 0 0 0 0 0 0 0999 V2000
3887 5.3537 2.2807 -1.0953 O 0 0 0 0 0 0
3888 5.5805 2.7908 -0.3062 H 0 0 0 0 0 0
3889 3.9340 2.1422 -1.1808 C 0 0 0 0 0 0
3890 3.3182 1.5108 0.0669 C 0 0 0 0 0 0
3891 1.8973 1.6083 0.0317 O 0 0 0 0 0 0
3892 3.5592 0.0161 0.2064 C 0 0 0 0 0 0
3893 4.9345 -0.1618 0.5531 O 0 0 0 0 0 0
3894 2.5432 -0.2877 1.2915 C 0 0 0 0 0 0
3895 2.9252 0.2596 2.5579 O 0 0 0 0 0 0
3896 2.8890 1.2253 2.5162 H 0 0 0 0 0 0
3897 1.3482 0.4850 0.7209 C 0 0 0 0 0 0
3898 5.3917 0.5613 1.6601 C 0 0 0 0 0 0
3899 6.8399 1.0047 1.4119 C 0 0 0 0 0 0
3900 7.6778 -0.1686 1.0492 N 0 3 0 0 0 0
3901 7.2110 -0.7073 0.3352 H 0 0 0 0 0 0
3902 8.5701 0.1496 0.7008 H 0 0 0 0 0 0
3903 7.8214 -0.7444 1.8657 H 0 0 0 0 0 0
3904 7.4000 1.7452 2.6306 C 0 0 0 0 0 0
3905 6.7718 3.0149 2.7484 O 0 0 0 0 0 0
3906 6.9955 3.5578 1.9801 H 0 0 0 0 0 0
3907 7.1789 0.9414 3.9157 C 0 0 0 0 0 0
3908 7.9845 -0.2303 3.9102 O 0 0 0 0 0 0
3909 8.9071 0.0134 3.7522 H 0 0 0 0 0 0
3910 5.7061 0.5601 4.0356 C 0 0 0 0 0 0
3911 5.3002 -0.1815 2.8688 O 0 0 0 0 0 0
3912 5.4045 -0.2883 5.2584 C 0 0 0 0 0 0
3913 4.0446 -0.8694 5.2059 N 0 3 0 0 0 0
3914 3.5833 -0.7263 6.0915 H 0 0 0 0 0 0
3915 3.5147 -0.4192 4.4748 H 0 0 0 0 0 0
3916 4.1091 -1.8581 5.0153 H 0 0 0 0 0 0
3917 -3.3901 -3.6313 4.1397 C 0 0 0 0 0 0
3918 -0.8800 -2.0084 1.9504 C 0 0 0 0 0 0
3919 -0.0484 -3.2121 1.5138 C 0 0 0 0 0 0
3920 0.7186 -2.8883 0.2873 N 0 3 0 0 0 0
3921 1.3172 -3.6655 0.0495 H 0 0 0 0 0 0
3922 0.0792 -2.7118 -0.4724 H 0 0 0 0 0 0
3923 1.2824 -2.0669 0.4501 H 0 0 0 0 0 0
3924 -0.9549 -4.4051 1.2414 C 0 0 0 0 0 0
3925 -0.1652 -5.5376 0.9121 O 0 0 0 0 0 0
3926 -0.6181 -6.0614 0.2368 H 0 0 0 0 0 0
3927 -1.8015 -4.6966 2.4784 C 0 0 0 0 0 0
3928 -2.6998 -5.7652 2.2090 O 0 0 0 0 0 0
3929 -3.2420 -5.5442 1.4395 H 0 0 0 0 0 0
3930 -2.5097 -3.9111 5.2971 N 0 3 0 0 0 0
3931 -2.3470 -4.9053 5.3636 H 0 0 0 0 0 0
3932 -1.6295 -3.4337 5.1730 H 0 0 0 0 0 0
3933 -2.9528 -3.5856 6.1426 H 0 0 0 0 0 0
3934 -2.5896 -3.4457 2.8624 C 0 0 0 0 0 0
3935 -1.6901 -2.3388 3.0754 O 0 0 0 0 0 0
3936 -2.0804 2.1928 -1.0994 C 0 0 0 0 0 0
3937 -2.0354 3.6507 -1.3559 N 0 3 0 0 0 0
3938 -2.8471 3.9237 -1.8891 H 0 0 0 0 0 0
3939 -2.0279 4.1470 -0.4769 H 0 0 0 0 0 0
3940 -1.2003 3.8752 -1.8756 H 0 0 0 0 0 0
3941 -2.9425 1.9054 0.1246 C 0 0 0 0 0 0
3942 -2.9961 0.4096 0.4019 C 0 0 0 0 0 0
3943 -3.8320 0.2033 1.5761 N 0 3 0 0 0 0
3944 -3.8289 -0.7746 1.8236 H 0 0 0 0 0 0
3945 -3.4708 0.7468 2.3462 H 0 0 0 0 0 0
3946 -4.7757 0.4956 1.3721 H 0 0 0 0 0 0
3947 -1.5849 -0.1237 0.6375 C 0 0 0 0 0 0
3948 -1.6416 -1.5445 0.8711 O 0 0 0 0 0 0
3949 -0.6866 0.1588 -0.5747 C 0 0 0 0 0 0
3950 0.6590 -0.2617 -0.2795 O 0 0 0 0 0 0
3951 -0.6652 1.6458 -0.9196 C 0 0 0 0 0 0
3952 0.0748 1.8445 -2.1168 O 0 0 0 0 0 0
3953 -0.3587 1.3792 -2.8454 H 0 0 0 0 0 0
3954 1 2 1 0 0 0
3955 1 3 1 0 0 0
3956 3 4 1 0 0 0
3957 4 6 1 0 0 0
3958 4 5 1 0 0 0
3959 5 11 1 0 0 0
3960 6 8 1 0 0 0
3961 6 7 1 0 0 0
3962 7 12 1 0 0 0
3963 8 11 1 0 0 0
3964 8 9 1 0 0 0
3965 9 10 1 0 0 0
3966 11 64 1 0 0 0
3967 12 13 1 0 0 0
3968 12 25 1 0 0 0
3969 13 18 1 0 0 0
3970 13 14 1 0 0 0
3971 14 17 1 0 0 0
3972 14 16 1 0 0 0
3973 14 15 1 0 0 0
3974 18 21 1 0 0 0
3975 18 19 1 0 0 0
3976 19 20 1 0 0 0
3977 21 24 1 0 0 0
3978 21 22 1 0 0 0
3979 22 23 1 0 0 0
3980 24 26 1 0 0 0
3981 24 25 1 0 0 0
3982 26 27 1 0 0 0
3983 27 30 1 0 0 0
3984 27 29 1 0 0 0
3985 27 28 1 0 0 0
3986 31 48 1 0 0 0
3987 31 44 1 0 0 0
3988 32 33 1 0 0 0
3989 32 49 1 0 0 0
3990 32 62 1 0 0 0
3991 33 38 1 0 0 0
3992 33 34 1 0 0 0
3993 34 37 1 0 0 0
3994 34 36 1 0 0 0
3995 34 35 1 0 0 0
3996 38 41 1 0 0 0
3997 38 39 1 0 0 0
3998 39 40 1 0 0 0
3999 41 48 1 0 0 0
4000 41 42 1 0 0 0
4001 42 43 1 0 0 0
4002 44 47 1 0 0 0
4003 44 46 1 0 0 0
4004 44 45 1 0 0 0
4005 48 49 1 0 0 0
4006 50 55 1 0 0 0
4007 50 65 1 0 0 0
4008 50 51 1 0 0 0
4009 51 54 1 0 0 0
4010 51 53 1 0 0 0
4011 51 52 1 0 0 0
4012 55 56 1 0 0 0
4013 56 61 1 0 0 0
4014 56 57 1 0 0 0
4015 57 60 1 0 0 0
4016 57 59 1 0 0 0
4017 57 58 1 0 0 0
4018 61 63 1 0 0 0
4019 61 62 1 0 0 0
4020 63 65 1 0 0 0
4021 63 64 1 0 0 0
4022 65 66 1 0 0 0
4023 66 67 1 0 0 0
4024 M END
4025 > <CHROM.0>
4026 -177.71133569
4027
4028 > <CHROM.1>
4029 -56.05931896,169.85542150,53.03807231,-144.20885954,67.67373242,-84.43960772
4030 48.15639987,-64.08431687,53.75078448,-168.36919339,-132.78332886,61.82700498
4031 -87.93941611,-131.62858254,175.67713141,-143.71768136,-56.38446167,-83.93195231
4032 -175.80224477,-134.27179688,-67.68095498,-60.11472243,1.58640723,-0.43770050
4033 1.46212898,0.23501452,-0.27699952,-0.66923648
4034
4035 > <Name>
4036 1NEM.B
4037
4038 > <RI>
4039 3.89357e+07
4040
4041 > <Rbt.Current_Directory>
4042 /tmp/tmpkSNM9f/job_working_directory/000/8/working
4043
4044 > <Rbt.Executable>
4045 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
4046
4047 > <Rbt.Library>
4048 libRbt.so (2013.1, Build901 2013/11/27)
4049
4050 > <Rbt.Parameter_File>
4051 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
4052
4053 > <Rbt.Receptor>
4054 new.prm
4055
4056 > <SCORE>
4057 -34.1742
4058
4059 > <SCORE.INTER>
4060 -44.3045
4061
4062 > <SCORE.INTER.CONST>
4063 1
4064
4065 > <SCORE.INTER.POLAR>
4066 -8.17975
4067
4068 > <SCORE.INTER.REPUL>
4069 0.364086
4070
4071 > <SCORE.INTER.ROT>
4072 9
4073
4074 > <SCORE.INTER.VDW>
4075 -32.7138
4076
4077 > <SCORE.INTER.norm>
4078 -1.05487
4079
4080 > <SCORE.INTRA>
4081 10.3349
4082
4083 > <SCORE.INTRA.DIHEDRAL>
4084 11.6591
4085
4086 > <SCORE.INTRA.DIHEDRAL.0>
4087 22.4324
4088
4089 > <SCORE.INTRA.POLAR>
4090 -0.235787
4091
4092 > <SCORE.INTRA.POLAR.0>
4093 -1.83749
4094
4095 > <SCORE.INTRA.REPUL>
4096 0
4097
4098 > <SCORE.INTRA.REPUL.0>
4099 0
4100
4101 > <SCORE.INTRA.VDW>
4102 5.30702
4103
4104 > <SCORE.INTRA.VDW.0>
4105 -7.61953
4106
4107 > <SCORE.INTRA.norm>
4108 0.246068
4109
4110 > <SCORE.RESTR>
4111 0
4112
4113 > <SCORE.RESTR.CAVITY>
4114 0
4115
4116 > <SCORE.RESTR.norm>
4117 0
4118
4119 > <SCORE.SYSTEM>
4120 -0.204541
4121
4122 > <SCORE.SYSTEM.CONST>
4123 0
4124
4125 > <SCORE.SYSTEM.DIHEDRAL>
4126 0.160948
4127
4128 > <SCORE.SYSTEM.VDW>
4129 -0.285015
4130
4131 > <SCORE.SYSTEM.norm>
4132 -0.00487002
4133
4134 > <SCORE.heavy>
4135 42
4136
4137 > <SCORE.norm>
4138 -0.813671
4139
4140 $$$$
4141 1NEM.B
4142 rDOCK(R) 3D
4143 libRbt.so/2013.1/901 2013/11/27
4144 67 70 0 0 0 0 0 0 0 0999 V2000
4145 3.3556 -3.2395 3.3963 O 0 0 0 0 0 0
4146 4.2212 -3.2611 2.9665 H 0 0 0 0 0 0
4147 2.3298 -3.2482 2.4014 C 0 0 0 0 0 0
4148 2.3844 -2.0343 1.4751 C 0 0 0 0 0 0
4149 1.2572 -2.0145 0.6041 O 0 0 0 0 0 0
4150 2.2983 -0.6916 2.1831 C 0 0 0 0 0 0
4151 3.5435 -0.4845 2.8538 O 0 0 0 0 0 0
4152 2.0217 0.1928 0.9818 C 0 0 0 0 0 0
4153 3.1611 0.3096 0.1230 O 0 0 0 0 0 0
4154 3.3559 -0.5509 -0.2733 H 0 0 0 0 0 0
4155 0.9367 -0.6551 0.3075 C 0 0 0 0 0 0
4156 3.4662 -0.0411 4.1785 C 0 0 0 0 0 0
4157 3.0452 1.4347 4.1944 C 0 0 0 0 0 0
4158 3.9501 2.2328 3.3257 N 0 3 0 0 0 0
4159 4.8680 2.2723 3.7426 H 0 0 0 0 0 0
4160 4.0123 1.7997 2.4162 H 0 0 0 0 0 0
4161 3.5838 3.1683 3.2285 H 0 0 0 0 0 0
4162 3.0122 1.9769 5.6270 C 0 0 0 0 0 0
4163 1.9183 1.4026 6.3299 O 0 0 0 0 0 0
4164 1.2383 1.1283 5.6996 H 0 0 0 0 0 0
4165 4.3176 1.6667 6.3658 C 0 0 0 0 0 0
4166 5.3898 2.4180 5.8108 O 0 0 0 0 0 0
4167 5.2507 3.3585 5.9888 H 0 0 0 0 0 0
4168 4.6213 0.1745 6.2668 C 0 0 0 0 0 0
4169 4.6894 -0.2160 4.8815 O 0 0 0 0 0 0
4170 5.9313 -0.2155 6.9285 C 0 0 0 0 0 0
4171 7.1010 0.3127 6.1918 N 0 3 0 0 0 0
4172 7.2839 -0.2700 5.3889 H 0 0 0 0 0 0
4173 6.9083 1.2547 5.8860 H 0 0 0 0 0 0
4174 7.9073 0.3136 6.7983 H 0 0 0 0 0 0
4175 -4.8329 -2.7617 4.4710 C 0 0 0 0 0 0
4176 -2.2183 -2.2757 1.8914 C 0 0 0 0 0 0
4177 -1.8504 -3.7221 1.5694 C 0 0 0 0 0 0
4178 -1.1684 -3.7977 0.2553 N 0 3 0 0 0 0
4179 -1.6912 -3.2677 -0.4264 H 0 0 0 0 0 0
4180 -0.2385 -3.4159 0.3366 H 0 0 0 0 0 0
4181 -1.1117 -4.7616 -0.0393 H 0 0 0 0 0 0
4182 -3.1030 -4.5876 1.5380 C 0 0 0 0 0 0
4183 -2.7406 -5.9416 1.3150 O 0 0 0 0 0 0
4184 -2.3820 -6.0366 0.4217 H 0 0 0 0 0 0
4185 -3.8490 -4.4549 2.8638 C 0 0 0 0 0 0
4186 -5.0556 -5.2056 2.8172 O 0 0 0 0 0 0
4187 -5.6129 -4.8755 2.0993 H 0 0 0 0 0 0
4188 -4.6198 -1.3808 4.9615 N 0 3 0 0 0 0
4189 -4.4240 -0.7725 4.1798 H 0 0 0 0 0 0
4190 -5.4504 -1.0611 5.4368 H 0 0 0 0 0 0
4191 -3.8401 -1.3680 5.6010 H 0 0 0 0 0 0
4192 -4.1675 -2.9839 3.1240 C 0 0 0 0 0 0
4193 -2.9546 -2.2038 3.1094 O 0 0 0 0 0 0
4194 -2.3663 2.0212 -1.1216 C 0 0 0 0 0 0
4195 -2.2012 3.4789 -1.3244 N 0 3 0 0 0 0
4196 -1.3124 3.6585 -1.7665 H 0 0 0 0 0 0
4197 -2.9453 3.8232 -1.9133 H 0 0 0 0 0 0
4198 -2.2342 3.9485 -0.4322 H 0 0 0 0 0 0
4199 -3.7053 1.7368 -0.4505 C 0 0 0 0 0 0
4200 -3.8878 0.2412 -0.2335 C 0 0 0 0 0 0
4201 -5.1799 0.0378 0.4062 N 0 3 0 0 0 0
4202 -5.1108 -0.7179 1.0709 H 0 0 0 0 0 0
4203 -5.4555 0.8829 0.8844 H 0 0 0 0 0 0
4204 -5.8688 -0.1920 -0.2939 H 0 0 0 0 0 0
4205 -2.7569 -0.2967 0.6401 C 0 0 0 0 0 0
4206 -2.9213 -1.7172 0.8172 O 0 0 0 0 0 0
4207 -1.3917 -0.0172 -0.0035 C 0 0 0 0 0 0
4208 -0.3464 -0.4419 0.8918 O 0 0 0 0 0 0
4209 -1.2056 1.4697 -0.2953 C 0 0 0 0 0 0
4210 0.0129 1.6658 -1.0007 O 0 0 0 0 0 0
4211 0.2368 2.6066 -1.0032 H 0 0 0 0 0 0
4212 1 2 1 0 0 0
4213 1 3 1 0 0 0
4214 3 4 1 0 0 0
4215 4 6 1 0 0 0
4216 4 5 1 0 0 0
4217 5 11 1 0 0 0
4218 6 8 1 0 0 0
4219 6 7 1 0 0 0
4220 7 12 1 0 0 0
4221 8 11 1 0 0 0
4222 8 9 1 0 0 0
4223 9 10 1 0 0 0
4224 11 64 1 0 0 0
4225 12 13 1 0 0 0
4226 12 25 1 0 0 0
4227 13 18 1 0 0 0
4228 13 14 1 0 0 0
4229 14 17 1 0 0 0
4230 14 16 1 0 0 0
4231 14 15 1 0 0 0
4232 18 21 1 0 0 0
4233 18 19 1 0 0 0
4234 19 20 1 0 0 0
4235 21 24 1 0 0 0
4236 21 22 1 0 0 0
4237 22 23 1 0 0 0
4238 24 26 1 0 0 0
4239 24 25 1 0 0 0
4240 26 27 1 0 0 0
4241 27 30 1 0 0 0
4242 27 29 1 0 0 0
4243 27 28 1 0 0 0
4244 31 48 1 0 0 0
4245 31 44 1 0 0 0
4246 32 33 1 0 0 0
4247 32 49 1 0 0 0
4248 32 62 1 0 0 0
4249 33 38 1 0 0 0
4250 33 34 1 0 0 0
4251 34 37 1 0 0 0
4252 34 36 1 0 0 0
4253 34 35 1 0 0 0
4254 38 41 1 0 0 0
4255 38 39 1 0 0 0
4256 39 40 1 0 0 0
4257 41 48 1 0 0 0
4258 41 42 1 0 0 0
4259 42 43 1 0 0 0
4260 44 47 1 0 0 0
4261 44 46 1 0 0 0
4262 44 45 1 0 0 0
4263 48 49 1 0 0 0
4264 50 55 1 0 0 0
4265 50 65 1 0 0 0
4266 50 51 1 0 0 0
4267 51 54 1 0 0 0
4268 51 53 1 0 0 0
4269 51 52 1 0 0 0
4270 55 56 1 0 0 0
4271 56 61 1 0 0 0
4272 56 57 1 0 0 0
4273 57 60 1 0 0 0
4274 57 59 1 0 0 0
4275 57 58 1 0 0 0
4276 61 63 1 0 0 0
4277 61 62 1 0 0 0
4278 63 65 1 0 0 0
4279 63 64 1 0 0 0
4280 65 66 1 0 0 0
4281 66 67 1 0 0 0
4282 M END
4283 > <CHROM.0>
4284 -69.19329487
4285
4286 > <CHROM.1>
4287 -61.49114317,-173.43522413,-133.78346188,-73.49838146,65.87748578,-121.92856510
4288 -68.67274254,-24.68960565,66.92197038,-68.91649263,-79.02641238,155.82456746
4289 23.23374498,-149.92798495,-47.70108327,-67.35681522,-59.74154062,179.85657382
4290 -143.29833790,-161.70610501,160.65413388,71.09901091,0.17330320,-0.75308921
4291 2.39949947,0.00960520,0.50922420,2.48841712
4292
4293 > <Name>
4294 1NEM.B
4295
4296 > <RI>
4297 3.89357e+07
4298
4299 > <Rbt.Current_Directory>
4300 /tmp/tmpkSNM9f/job_working_directory/000/8/working
4301
4302 > <Rbt.Executable>
4303 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
4304
4305 > <Rbt.Library>
4306 libRbt.so (2013.1, Build901 2013/11/27)
4307
4308 > <Rbt.Parameter_File>
4309 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
4310
4311 > <Rbt.Receptor>
4312 new.prm
4313
4314 > <SCORE>
4315 -33.9966
4316
4317 > <SCORE.INTER>
4318 -41.4399
4319
4320 > <SCORE.INTER.CONST>
4321 1
4322
4323 > <SCORE.INTER.POLAR>
4324 -8.21012
4325
4326 > <SCORE.INTER.REPUL>
4327 1.49078
4328
4329 > <SCORE.INTER.ROT>
4330 9
4331
4332 > <SCORE.INTER.VDW>
4333 -35.3794
4334
4335 > <SCORE.INTER.norm>
4336 -0.986665
4337
4338 > <SCORE.INTRA>
4339 7.43296
4340
4341 > <SCORE.INTRA.DIHEDRAL>
4342 13.2434
4343
4344 > <SCORE.INTRA.DIHEDRAL.0>
4345 22.4324
4346
4347 > <SCORE.INTRA.POLAR>
4348 -0.729683
4349
4350 > <SCORE.INTRA.POLAR.0>
4351 -1.83749
4352
4353 > <SCORE.INTRA.REPUL>
4354 0
4355
4356 > <SCORE.INTRA.REPUL.0>
4357 0
4358
4359 > <SCORE.INTRA.VDW>
4360 3.29219
4361
4362 > <SCORE.INTRA.VDW.0>
4363 -7.61953
4364
4365 > <SCORE.INTRA.norm>
4366 0.176975
4367
4368 > <SCORE.RESTR>
4369 0
4370
4371 > <SCORE.RESTR.CAVITY>
4372 0
4373
4374 > <SCORE.RESTR.norm>
4375 0
4376
4377 > <SCORE.SYSTEM>
4378 0.0103458
4379
4380 > <SCORE.SYSTEM.CONST>
4381 0
4382
4383 > <SCORE.SYSTEM.DIHEDRAL>
4384 0.529722
4385
4386 > <SCORE.SYSTEM.VDW>
4387 -0.254515
4388
4389 > <SCORE.SYSTEM.norm>
4390 0.000246329
4391
4392 > <SCORE.heavy>
4393 42
4394
4395 > <SCORE.norm>
4396 -0.809443
4397
4398 $$$$
4399 1NEM.B
4400 rDOCK(R) 3D
4401 libRbt.so/2013.1/901 2013/11/27
4402 67 70 0 0 0 0 0 0 0 0999 V2000
4403 1.5428 -4.1089 1.4788 O 0 0 0 0 0 0
4404 2.2354 -4.7216 1.1972 H 0 0 0 0 0 0
4405 2.1415 -2.9255 2.0109 C 0 0 0 0 0 0
4406 2.1541 -1.7634 1.0189 C 0 0 0 0 0 0
4407 0.9764 -1.7728 0.2174 O 0 0 0 0 0 0
4408 2.1272 -0.3839 1.6574 C 0 0 0 0 0 0
4409 3.4133 -0.1604 2.2399 O 0 0 0 0 0 0
4410 1.7886 0.4396 0.4289 C 0 0 0 0 0 0
4411 2.8750 0.4934 -0.5018 O 0 0 0 0 0 0
4412 3.0198 -0.3851 -0.8797 H 0 0 0 0 0 0
4413 0.6546 -0.4264 -0.1323 C 0 0 0 0 0 0
4414 3.4913 0.8601 3.1938 C 0 0 0 0 0 0
4415 4.0590 0.2892 4.5004 C 0 0 0 0 0 0
4416 3.2692 -0.8967 4.9249 N 0 3 0 0 0 0
4417 2.6670 -0.6420 5.6933 H 0 0 0 0 0 0
4418 2.7080 -1.2220 4.1516 H 0 0 0 0 0 0
4419 3.8966 -1.6312 5.2177 H 0 0 0 0 0 0
4420 4.0995 1.3629 5.5926 C 0 0 0 0 0 0
4421 5.1055 2.3190 5.2854 O 0 0 0 0 0 0
4422 4.9917 3.0983 5.8464 H 0 0 0 0 0 0
4423 2.7455 2.0666 5.7265 C 0 0 0 0 0 0
4424 1.7741 1.1722 6.2542 O 0 0 0 0 0 0
4425 0.9668 1.6612 6.4659 H 0 0 0 0 0 0
4426 2.2954 2.5776 4.3608 C 0 0 0 0 0 0
4427 2.2340 1.4808 3.4284 O 0 0 0 0 0 0
4428 0.9314 3.2444 4.3904 C 0 0 0 0 0 0
4429 0.6875 4.0574 3.1783 N 0 3 0 0 0 0
4430 0.6563 3.4549 2.3698 H 0 0 0 0 0 0
4431 -0.1927 4.5420 3.2699 H 0 0 0 0 0 0
4432 1.4323 4.7293 3.0693 H 0 0 0 0 0 0
4433 -5.2777 -2.2448 4.1863 C 0 0 0 0 0 0
4434 -2.4449 -2.0747 1.8044 C 0 0 0 0 0 0
4435 -2.0668 -3.5496 1.6913 C 0 0 0 0 0 0
4436 -1.2749 -3.7834 0.4602 N 0 3 0 0 0 0
4437 -1.2391 -4.7732 0.2658 H 0 0 0 0 0 0
4438 -1.7081 -3.3042 -0.3144 H 0 0 0 0 0 0
4439 -0.3377 -3.4321 0.5913 H 0 0 0 0 0 0
4440 -3.3216 -4.4117 1.6551 C 0 0 0 0 0 0
4441 -2.9564 -5.7830 1.6284 O 0 0 0 0 0 0
4442 -2.5133 -6.0151 2.4563 H 0 0 0 0 0 0
4443 -4.1777 -4.1199 2.8855 C 0 0 0 0 0 0
4444 -5.3841 -4.8699 2.8244 O 0 0 0 0 0 0
4445 -5.2115 -5.7807 3.0999 H 0 0 0 0 0 0
4446 -4.3833 -2.0845 5.3557 N 0 3 0 0 0 0
4447 -3.4856 -1.7398 5.0480 H 0 0 0 0 0 0
4448 -4.7918 -1.4278 6.0037 H 0 0 0 0 0 0
4449 -4.2628 -2.9762 5.8112 H 0 0 0 0 0 0
4450 -4.5010 -2.6280 2.9387 C 0 0 0 0 0 0
4451 -3.2828 -1.8562 2.9363 O 0 0 0 0 0 0
4452 -2.8969 2.0369 -1.4916 C 0 0 0 0 0 0
4453 -2.8650 3.4934 -1.7580 N 0 3 0 0 0 0
4454 -1.9358 3.7629 -2.0437 H 0 0 0 0 0 0
4455 -3.5205 3.7156 -2.4928 H 0 0 0 0 0 0
4456 -3.1178 3.9943 -0.9195 H 0 0 0 0 0 0
4457 -4.1757 1.6714 -0.7465 C 0 0 0 0 0 0
4458 -4.2211 0.1763 -0.4637 C 0 0 0 0 0 0
4459 -5.4615 -0.1061 0.2447 N 0 3 0 0 0 0
4460 -5.7009 0.6797 0.8302 H 0 0 0 0 0 0
4461 -6.2015 -0.2664 -0.4230 H 0 0 0 0 0 0
4462 -5.3418 -0.9279 0.8172 H 0 0 0 0 0 0
4463 -3.0109 -0.2286 0.3747 C 0 0 0 0 0 0
4464 -3.0464 -1.6491 0.6140 O 0 0 0 0 0 0
4465 -1.7043 0.1353 -0.3440 C 0 0 0 0 0 0
4466 -0.5879 -0.1631 0.5157 O 0 0 0 0 0 0
4467 -1.6580 1.6188 -0.7014 C 0 0 0 0 0 0
4468 -0.4932 1.8851 -1.4714 O 0 0 0 0 0 0
4469 -0.5497 1.4161 -2.3153 H 0 0 0 0 0 0
4470 1 2 1 0 0 0
4471 1 3 1 0 0 0
4472 3 4 1 0 0 0
4473 4 6 1 0 0 0
4474 4 5 1 0 0 0
4475 5 11 1 0 0 0
4476 6 8 1 0 0 0
4477 6 7 1 0 0 0
4478 7 12 1 0 0 0
4479 8 11 1 0 0 0
4480 8 9 1 0 0 0
4481 9 10 1 0 0 0
4482 11 64 1 0 0 0
4483 12 13 1 0 0 0
4484 12 25 1 0 0 0
4485 13 18 1 0 0 0
4486 13 14 1 0 0 0
4487 14 17 1 0 0 0
4488 14 16 1 0 0 0
4489 14 15 1 0 0 0
4490 18 21 1 0 0 0
4491 18 19 1 0 0 0
4492 19 20 1 0 0 0
4493 21 24 1 0 0 0
4494 21 22 1 0 0 0
4495 22 23 1 0 0 0
4496 24 26 1 0 0 0
4497 24 25 1 0 0 0
4498 26 27 1 0 0 0
4499 27 30 1 0 0 0
4500 27 29 1 0 0 0
4501 27 28 1 0 0 0
4502 31 48 1 0 0 0
4503 31 44 1 0 0 0
4504 32 33 1 0 0 0
4505 32 49 1 0 0 0
4506 32 62 1 0 0 0
4507 33 38 1 0 0 0
4508 33 34 1 0 0 0
4509 34 37 1 0 0 0
4510 34 36 1 0 0 0
4511 34 35 1 0 0 0
4512 38 41 1 0 0 0
4513 38 39 1 0 0 0
4514 39 40 1 0 0 0
4515 41 48 1 0 0 0
4516 41 42 1 0 0 0
4517 42 43 1 0 0 0
4518 44 47 1 0 0 0
4519 44 46 1 0 0 0
4520 44 45 1 0 0 0
4521 48 49 1 0 0 0
4522 50 55 1 0 0 0
4523 50 65 1 0 0 0
4524 50 51 1 0 0 0
4525 51 54 1 0 0 0
4526 51 53 1 0 0 0
4527 51 52 1 0 0 0
4528 55 56 1 0 0 0
4529 56 61 1 0 0 0
4530 56 57 1 0 0 0
4531 57 60 1 0 0 0
4532 57 59 1 0 0 0
4533 57 58 1 0 0 0
4534 61 63 1 0 0 0
4535 61 62 1 0 0 0
4536 63 65 1 0 0 0
4537 63 64 1 0 0 0
4538 65 66 1 0 0 0
4539 66 67 1 0 0 0
4540 M END
4541 > <CHROM.0>
4542 -51.83620468
4543
4544 > <CHROM.1>
4545 100.39695500,35.61458169,-162.28034708,124.19045364,67.37489029,-117.61836387
4546 -104.33746954,166.45006277,171.02720854,163.73699652,64.64418856,80.93912716
4547 32.30309341,-158.15862686,-165.14310896,65.11169676,79.35047107,166.40347919
4548 -33.04935463,-151.03590894,154.57385403,-57.52380014,-0.49744420,-0.50741659
4549 1.97185460,-0.18566498,0.52974751,2.52125765
4550
4551 > <Name>
4552 1NEM.B
4553
4554 > <RI>
4555 3.89357e+07
4556
4557 > <Rbt.Current_Directory>
4558 /tmp/tmpkSNM9f/job_working_directory/000/8/working
4559
4560 > <Rbt.Executable>
4561 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
4562
4563 > <Rbt.Library>
4564 libRbt.so (2013.1, Build901 2013/11/27)
4565
4566 > <Rbt.Parameter_File>
4567 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
4568
4569 > <Rbt.Receptor>
4570 new.prm
4571
4572 > <SCORE>
4573 -33.0976
4574
4575 > <SCORE.INTER>
4576 -43.5939
4577
4578 > <SCORE.INTER.CONST>
4579 1
4580
4581 > <SCORE.INTER.POLAR>
4582 -8.33721
4583
4584 > <SCORE.INTER.REPUL>
4585 1.65973
4586
4587 > <SCORE.INTER.ROT>
4588 9
4589
4590 > <SCORE.INTER.VDW>
4591 -37.946
4592
4593 > <SCORE.INTER.norm>
4594 -1.03795
4595
4596 > <SCORE.INTRA>
4597 10.3431
4598
4599 > <SCORE.INTRA.DIHEDRAL>
4600 22.2286
4601
4602 > <SCORE.INTRA.DIHEDRAL.0>
4603 22.4324
4604
4605 > <SCORE.INTRA.POLAR>
4606 -1.12528
4607
4608 > <SCORE.INTRA.POLAR.0>
4609 -1.83749
4610
4611 > <SCORE.INTRA.REPUL>
4612 0.00651704
4613
4614 > <SCORE.INTRA.REPUL.0>
4615 0
4616
4617 > <SCORE.INTRA.VDW>
4618 3.02215
4619
4620 > <SCORE.INTRA.VDW.0>
4621 -7.61953
4622
4623 > <SCORE.INTRA.norm>
4624 0.246264
4625
4626 > <SCORE.RESTR>
4627 0
4628
4629 > <SCORE.RESTR.CAVITY>
4630 0
4631
4632 > <SCORE.RESTR.norm>
4633 0
4634
4635 > <SCORE.SYSTEM>
4636 0.153163
4637
4638 > <SCORE.SYSTEM.CONST>
4639 0
4640
4641 > <SCORE.SYSTEM.DIHEDRAL>
4642 0.447775
4643
4644 > <SCORE.SYSTEM.VDW>
4645 -0.070725
4646
4647 > <SCORE.SYSTEM.norm>
4648 0.00364673
4649
4650 > <SCORE.heavy>
4651 42
4652
4653 > <SCORE.norm>
4654 -0.788039
4655
4656 $$$$
4657 1NEM.B
4658 rDOCK(R) 3D
4659 libRbt.so/2013.1/901 2013/11/27
4660 67 70 0 0 0 0 0 0 0 0999 V2000
4661 2.7522 -2.8339 3.1281 O 0 0 0 0 0 0
4662 3.0299 -2.9082 4.0510 H 0 0 0 0 0 0
4663 2.6626 -1.4540 2.7677 C 0 0 0 0 0 0
4664 2.3240 -1.2416 1.2929 C 0 0 0 0 0 0
4665 0.9851 -1.6451 1.0205 O 0 0 0 0 0 0
4666 2.3474 0.2092 0.8391 C 0 0 0 0 0 0
4667 3.7167 0.6162 0.7881 O 0 0 0 0 0 0
4668 1.6381 0.0526 -0.4930 C 0 0 0 0 0 0
4669 2.4412 -0.6397 -1.4547 O 0 0 0 0 0 0
4670 3.3042 -0.2086 -1.5246 H 0 0 0 0 0 0
4671 0.4740 -0.8360 -0.0391 C 0 0 0 0 0 0
4672 4.1097 1.5830 1.7199 C 0 0 0 0 0 0
4673 5.5753 1.9622 1.4682 C 0 0 0 0 0 0
4674 6.4224 0.7405 1.4483 N 0 3 0 0 0 0
4675 5.9562 0.0167 0.9224 H 0 0 0 0 0 0
4676 7.3091 0.9525 1.0151 H 0 0 0 0 0 0
4677 6.5771 0.4234 2.3939 H 0 0 0 0 0 0
4678 6.0640 2.9729 2.5108 C 0 0 0 0 0 0
4679 5.4429 4.2312 2.2840 O 0 0 0 0 0 0
4680 4.4919 4.1542 2.4405 H 0 0 0 0 0 0
4681 5.7525 2.4950 3.9324 C 0 0 0 0 0 0
4682 6.5445 1.3592 4.2563 O 0 0 0 0 0 0
4683 7.4604 1.6350 4.3996 H 0 0 0 0 0 0
4684 4.2711 2.1456 4.0435 C 0 0 0 0 0 0
4685 3.9331 1.1469 3.0614 O 0 0 0 0 0 0
4686 3.8829 1.6092 5.4101 C 0 0 0 0 0 0
4687 3.6594 2.6976 6.3875 N 0 3 0 0 0 0
4688 4.4604 3.3106 6.3972 H 0 0 0 0 0 0
4689 2.8385 3.2220 6.1249 H 0 0 0 0 0 0
4690 3.5268 2.3018 7.3061 H 0 0 0 0 0 0
4691 -5.2739 -2.2678 4.2748 C 0 0 0 0 0 0
4692 -2.3148 -2.1515 2.0484 C 0 0 0 0 0 0
4693 -1.8951 -3.6194 2.0401 C 0 0 0 0 0 0
4694 -1.0287 -3.8989 0.8702 N 0 3 0 0 0 0
4695 -1.5484 -3.7372 0.0201 H 0 0 0 0 0 0
4696 -0.2251 -3.2899 0.8938 H 0 0 0 0 0 0
4697 -0.7230 -4.8605 0.9000 H 0 0 0 0 0 0
4698 -3.1244 -4.5164 1.9830 C 0 0 0 0 0 0
4699 -2.7250 -5.8765 2.0543 O 0 0 0 0 0 0
4700 -2.2296 -6.1095 1.2569 H 0 0 0 0 0 0
4701 -4.0562 -4.1809 3.1454 C 0 0 0 0 0 0
4702 -5.2385 -4.9660 3.0598 O 0 0 0 0 0 0
4703 -5.0132 -5.9003 3.1656 H 0 0 0 0 0 0
4704 -4.4664 -2.1191 5.5072 N 0 3 0 0 0 0
4705 -3.5293 -1.8334 5.2630 H 0 0 0 0 0 0
4706 -4.8867 -1.4209 6.1022 H 0 0 0 0 0 0
4707 -4.4326 -3.0010 5.9952 H 0 0 0 0 0 0
4708 -4.4182 -2.6977 3.0960 C 0 0 0 0 0 0
4709 -3.2210 -1.8940 3.1177 O 0 0 0 0 0 0
4710 -3.2160 1.8417 -1.3376 C 0 0 0 0 0 0
4711 -3.3525 3.2896 -1.6177 N 0 3 0 0 0 0
4712 -2.4369 3.6988 -1.7275 H 0 0 0 0 0 0
4713 -3.8830 3.4196 -2.4665 H 0 0 0 0 0 0
4714 -3.8311 3.7369 -0.8505 H 0 0 0 0 0 0
4715 -4.4049 1.3555 -0.5165 C 0 0 0 0 0 0
4716 -4.2768 -0.1319 -0.2190 C 0 0 0 0 0 0
4717 -5.4384 -0.5320 0.5625 N 0 3 0 0 0 0
4718 -6.2731 -0.4154 0.0082 H 0 0 0 0 0 0
4719 -5.3456 -1.5003 0.8320 H 0 0 0 0 0 0
4720 -5.5009 0.0424 1.3894 H 0 0 0 0 0 0
4721 -2.9851 -0.3961 0.5512 C 0 0 0 0 0 0
4722 -2.8575 -1.8089 0.8041 O 0 0 0 0 0 0
4723 -1.7669 0.0919 -0.2451 C 0 0 0 0 0 0
4724 -0.5783 -0.0759 0.5509 O 0 0 0 0 0 0
4725 -1.8971 1.5668 -0.6171 C 0 0 0 0 0 0
4726 -0.8124 1.9421 -1.4556 O 0 0 0 0 0 0
4727 -0.8237 1.4035 -2.2588 H 0 0 0 0 0 0
4728 1 2 1 0 0 0
4729 1 3 1 0 0 0
4730 3 4 1 0 0 0
4731 4 6 1 0 0 0
4732 4 5 1 0 0 0
4733 5 11 1 0 0 0
4734 6 8 1 0 0 0
4735 6 7 1 0 0 0
4736 7 12 1 0 0 0
4737 8 11 1 0 0 0
4738 8 9 1 0 0 0
4739 9 10 1 0 0 0
4740 11 64 1 0 0 0
4741 12 13 1 0 0 0
4742 12 25 1 0 0 0
4743 13 18 1 0 0 0
4744 13 14 1 0 0 0
4745 14 17 1 0 0 0
4746 14 16 1 0 0 0
4747 14 15 1 0 0 0
4748 18 21 1 0 0 0
4749 18 19 1 0 0 0
4750 19 20 1 0 0 0
4751 21 24 1 0 0 0
4752 21 22 1 0 0 0
4753 22 23 1 0 0 0
4754 24 26 1 0 0 0
4755 24 25 1 0 0 0
4756 26 27 1 0 0 0
4757 27 30 1 0 0 0
4758 27 29 1 0 0 0
4759 27 28 1 0 0 0
4760 31 48 1 0 0 0
4761 31 44 1 0 0 0
4762 32 33 1 0 0 0
4763 32 49 1 0 0 0
4764 32 62 1 0 0 0
4765 33 38 1 0 0 0
4766 33 34 1 0 0 0
4767 34 37 1 0 0 0
4768 34 36 1 0 0 0
4769 34 35 1 0 0 0
4770 38 41 1 0 0 0
4771 38 39 1 0 0 0
4772 39 40 1 0 0 0
4773 41 48 1 0 0 0
4774 41 42 1 0 0 0
4775 42 43 1 0 0 0
4776 44 47 1 0 0 0
4777 44 46 1 0 0 0
4778 44 45 1 0 0 0
4779 48 49 1 0 0 0
4780 50 55 1 0 0 0
4781 50 65 1 0 0 0
4782 50 51 1 0 0 0
4783 51 54 1 0 0 0
4784 51 53 1 0 0 0
4785 51 52 1 0 0 0
4786 55 56 1 0 0 0
4787 56 61 1 0 0 0
4788 56 57 1 0 0 0
4789 57 60 1 0 0 0
4790 57 59 1 0 0 0
4791 57 58 1 0 0 0
4792 61 63 1 0 0 0
4793 61 62 1 0 0 0
4794 63 65 1 0 0 0
4795 63 64 1 0 0 0
4796 65 66 1 0 0 0
4797 66 67 1 0 0 0
4798 M END
4799 > <CHROM.0>
4800 175.85064711
4801
4802 > <CHROM.1>
4803 175.94129697,69.26703280,-112.92426720,-176.55126839,-52.98454532,-139.32033024
4804 43.01258536,65.50968348,72.90290324,81.84173205,-52.41292473,76.58812821
4805 30.84906997,-165.03786825,-62.63869573,-66.61013580,64.28658605,151.93848235
4806 64.09530982,-142.49585136,124.91723359,-62.32083483,0.15380335,-0.39521671
4807 1.73750366,-0.22666708,0.37945681,2.37474137
4808
4809 > <Name>
4810 1NEM.B
4811
4812 > <RI>
4813 3.89357e+07
4814
4815 > <Rbt.Current_Directory>
4816 /tmp/tmpkSNM9f/job_working_directory/000/8/working
4817
4818 > <Rbt.Executable>
4819 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
4820
4821 > <Rbt.Library>
4822 libRbt.so (2013.1, Build901 2013/11/27)
4823
4824 > <Rbt.Parameter_File>
4825 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
4826
4827 > <Rbt.Receptor>
4828 new.prm
4829
4830 > <SCORE>
4831 -32.2652
4832
4833 > <SCORE.INTER>
4834 -37.8103
4835
4836 > <SCORE.INTER.CONST>
4837 1
4838
4839 > <SCORE.INTER.POLAR>
4840 -5.25107
4841
4842 > <SCORE.INTER.REPUL>
4843 0.0652486
4844
4845 > <SCORE.INTER.ROT>
4846 9
4847
4848 > <SCORE.INTER.VDW>
4849 -34.6829
4850
4851 > <SCORE.INTER.norm>
4852 -0.900245
4853
4854 > <SCORE.INTRA>
4855 5.66406
4856
4857 > <SCORE.INTRA.DIHEDRAL>
4858 11.9093
4859
4860 > <SCORE.INTRA.DIHEDRAL.0>
4861 22.4324
4862
4863 > <SCORE.INTRA.POLAR>
4864 -0.249425
4865
4866 > <SCORE.INTRA.POLAR.0>
4867 -1.83749
4868
4869 > <SCORE.INTRA.REPUL>
4870 0
4871
4872 > <SCORE.INTRA.REPUL.0>
4873 0
4874
4875 > <SCORE.INTRA.VDW>
4876 0.557447
4877
4878 > <SCORE.INTRA.VDW.0>
4879 -7.61953
4880
4881 > <SCORE.INTRA.norm>
4882 0.134859
4883
4884 > <SCORE.RESTR>
4885 0
4886
4887 > <SCORE.RESTR.CAVITY>
4888 0
4889
4890 > <SCORE.RESTR.norm>
4891 0
4892
4893 > <SCORE.SYSTEM>
4894 -0.118983
4895
4896 > <SCORE.SYSTEM.CONST>
4897 0
4898
4899 > <SCORE.SYSTEM.DIHEDRAL>
4900 0.217536
4901
4902 > <SCORE.SYSTEM.VDW>
4903 -0.227751
4904
4905 > <SCORE.SYSTEM.norm>
4906 -0.00283293
4907
4908 > <SCORE.heavy>
4909 42
4910
4911 > <SCORE.norm>
4912 -0.768219
4913
4914 $$$$
4915 1NEM.B
4916 rDOCK(R) 3D
4917 libRbt.so/2013.1/901 2013/11/27
4918 67 70 0 0 0 0 0 0 0 0999 V2000
4919 -1.1919 -6.1625 1.7590 O 0 0 0 0 0 0
4920 -0.3953 -6.2531 2.2991 H 0 0 0 0 0 0
4921 -1.2167 -4.8645 1.1616 C 0 0 0 0 0 0
4922 -1.6336 -3.7648 2.1370 C 0 0 0 0 0 0
4923 -1.1090 -2.5046 1.7292 O 0 0 0 0 0 0
4924 -3.1311 -3.5109 2.2047 C 0 0 0 0 0 0
4925 -3.7189 -4.6179 2.8919 O 0 0 0 0 0 0
4926 -3.1139 -2.1868 2.9451 C 0 0 0 0 0 0
4927 -2.7109 -2.3363 4.3105 O 0 0 0 0 0 0
4928 -2.9531 -3.2188 4.6236 H 0 0 0 0 0 0
4929 -2.0138 -1.4809 2.1438 C 0 0 0 0 0 0
4930 -5.0890 -4.5233 3.1587 C 0 0 0 0 0 0
4931 -5.4652 -5.5430 4.2422 C 0 0 0 0 0 0
4932 -5.0030 -6.9001 3.8483 N 0 3 0 0 0 0
4933 -5.5183 -7.2086 3.0376 H 0 0 0 0 0 0
4934 -4.0181 -6.8700 3.6292 H 0 0 0 0 0 0
4935 -5.1585 -7.5427 4.6110 H 0 0 0 0 0 0
4936 -6.9722 -5.5159 4.5169 C 0 0 0 0 0 0
4937 -7.3141 -4.3096 5.1866 O 0 0 0 0 0 0
4938 -8.2760 -4.2418 5.2578 H 0 0 0 0 0 0
4939 -7.7734 -5.6263 3.2160 C 0 0 0 0 0 0
4940 -7.6192 -6.9213 2.6493 O 0 0 0 0 0 0
4941 -8.1024 -6.9668 1.8126 H 0 0 0 0 0 0
4942 -7.2967 -4.5654 2.2280 C 0 0 0 0 0 0
4943 -5.8830 -4.7189 1.9958 O 0 0 0 0 0 0
4944 -8.0027 -4.6367 0.8855 C 0 0 0 0 0 0
4945 -8.6371 -3.3490 0.5259 N 0 3 0 0 0 0
4946 -9.3556 -3.1287 1.1989 H 0 0 0 0 0 0
4947 -7.9406 -2.6191 0.5274 H 0 0 0 0 0 0
4948 -9.0470 -3.4218 -0.3931 H 0 0 0 0 0 0
4949 3.8000 1.5775 2.4520 C 0 0 0 0 0 0
4950 1.5006 -0.3418 0.2712 C 0 0 0 0 0 0
4951 1.9421 -1.7733 0.5660 C 0 0 0 0 0 0
4952 0.8797 -2.7293 0.1724 N 0 3 0 0 0 0
4953 0.3536 -2.3486 -0.6004 H 0 0 0 0 0 0
4954 1.2997 -3.6033 -0.1051 H 0 0 0 0 0 0
4955 0.2619 -2.8867 0.9550 H 0 0 0 0 0 0
4956 2.2414 -1.9350 2.0503 C 0 0 0 0 0 0
4957 2.7244 -3.2464 2.2985 O 0 0 0 0 0 0
4958 2.0415 -3.8910 2.0667 H 0 0 0 0 0 0
4959 3.2820 -0.9022 2.4773 C 0 0 0 0 0 0
4960 3.5160 -1.0009 3.8762 O 0 0 0 0 0 0
4961 2.6725 -0.9626 4.3474 H 0 0 0 0 0 0
4962 5.1004 1.3016 1.7994 N 0 3 0 0 0 0
4963 5.7631 2.0200 2.0525 H 0 0 0 0 0 0
4964 5.4451 0.4034 2.1037 H 0 0 0 0 0 0
4965 4.9788 1.2938 0.7983 H 0 0 0 0 0 0
4966 2.7781 0.4990 2.1370 C 0 0 0 0 0 0
4967 2.4770 0.5896 0.7295 O 0 0 0 0 0 0
4968 -2.7617 2.4766 -0.6857 C 0 0 0 0 0 0
4969 -3.7832 3.0498 -1.5920 N 0 3 0 0 0 0
4970 -3.5697 4.0197 -1.7690 H 0 0 0 0 0 0
4971 -3.7833 2.5409 -2.4637 H 0 0 0 0 0 0
4972 -4.6928 2.9787 -1.1614 H 0 0 0 0 0 0
4973 -1.4086 2.4333 -1.3867 C 0 0 0 0 0 0
4974 -0.3484 1.8439 -0.4671 C 0 0 0 0 0 0
4975 0.9142 1.8320 -1.1921 N 0 3 0 0 0 0
4976 1.6727 1.6812 -0.5443 H 0 0 0 0 0 0
4977 0.9028 1.0896 -1.8760 H 0 0 0 0 0 0
4978 1.0417 2.7170 -1.6591 H 0 0 0 0 0 0
4979 -0.7513 0.4308 -0.0520 C 0 0 0 0 0 0
4980 0.2429 -0.1091 0.8404 O 0 0 0 0 0 0
4981 -2.1167 0.4378 0.6493 C 0 0 0 0 0 0
4982 -2.5141 -0.9173 0.9333 O 0 0 0 0 0 0
4983 -3.1895 1.0848 -0.2232 C 0 0 0 0 0 0
4984 -4.4029 1.1819 0.5108 O 0 0 0 0 0 0
4985 -5.1017 1.5232 -0.0642 H 0 0 0 0 0 0
4986 1 2 1 0 0 0
4987 1 3 1 0 0 0
4988 3 4 1 0 0 0
4989 4 6 1 0 0 0
4990 4 5 1 0 0 0
4991 5 11 1 0 0 0
4992 6 8 1 0 0 0
4993 6 7 1 0 0 0
4994 7 12 1 0 0 0
4995 8 11 1 0 0 0
4996 8 9 1 0 0 0
4997 9 10 1 0 0 0
4998 11 64 1 0 0 0
4999 12 13 1 0 0 0
5000 12 25 1 0 0 0
5001 13 18 1 0 0 0
5002 13 14 1 0 0 0
5003 14 17 1 0 0 0
5004 14 16 1 0 0 0
5005 14 15 1 0 0 0
5006 18 21 1 0 0 0
5007 18 19 1 0 0 0
5008 19 20 1 0 0 0
5009 21 24 1 0 0 0
5010 21 22 1 0 0 0
5011 22 23 1 0 0 0
5012 24 26 1 0 0 0
5013 24 25 1 0 0 0
5014 26 27 1 0 0 0
5015 27 30 1 0 0 0
5016 27 29 1 0 0 0
5017 27 28 1 0 0 0
5018 31 48 1 0 0 0
5019 31 44 1 0 0 0
5020 32 33 1 0 0 0
5021 32 49 1 0 0 0
5022 32 62 1 0 0 0
5023 33 38 1 0 0 0
5024 33 34 1 0 0 0
5025 34 37 1 0 0 0
5026 34 36 1 0 0 0
5027 34 35 1 0 0 0
5028 38 41 1 0 0 0
5029 38 39 1 0 0 0
5030 39 40 1 0 0 0
5031 41 48 1 0 0 0
5032 41 42 1 0 0 0
5033 42 43 1 0 0 0
5034 44 47 1 0 0 0
5035 44 46 1 0 0 0
5036 44 45 1 0 0 0
5037 48 49 1 0 0 0
5038 50 55 1 0 0 0
5039 50 65 1 0 0 0
5040 50 51 1 0 0 0
5041 51 54 1 0 0 0
5042 51 53 1 0 0 0
5043 51 52 1 0 0 0
5044 55 56 1 0 0 0
5045 56 61 1 0 0 0
5046 56 57 1 0 0 0
5047 57 60 1 0 0 0
5048 57 59 1 0 0 0
5049 57 58 1 0 0 0
5050 61 63 1 0 0 0
5051 61 62 1 0 0 0
5052 63 65 1 0 0 0
5053 63 64 1 0 0 0
5054 65 66 1 0 0 0
5055 66 67 1 0 0 0
5056 M END
5057 > <CHROM.0>
5058 -63.82784920
5059
5060 > <CHROM.1>
5061 -77.02395628,154.71756389,174.84414258,-162.81857753,-28.51777487,-112.23938127
5062 -66.48956677,172.79516218,-177.88564242,124.34879150,-63.27474413,54.15335207
5063 -178.22461121,-128.18471588,29.78558846,-62.25910473,-52.08825376,-66.35981926
5064 165.11796308,-66.66692167,85.08139192,62.50338390,-2.02159559,-1.98633275
5065 1.66611565,-2.54913949,-0.13572371,-0.52767494
5066
5067 > <Name>
5068 1NEM.B
5069
5070 > <RI>
5071 3.89357e+07
5072
5073 > <Rbt.Current_Directory>
5074 /tmp/tmpkSNM9f/job_working_directory/000/8/working
5075
5076 > <Rbt.Executable>
5077 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
5078
5079 > <Rbt.Library>
5080 libRbt.so (2013.1, Build901 2013/11/27)
5081
5082 > <Rbt.Parameter_File>
5083 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
5084
5085 > <Rbt.Receptor>
5086 new.prm
5087
5088 > <SCORE>
5089 -32.2056
5090
5091 > <SCORE.INTER>
5092 -41.7482
5093
5094 > <SCORE.INTER.CONST>
5095 1
5096
5097 > <SCORE.INTER.POLAR>
5098 -8.25917
5099
5100 > <SCORE.INTER.REPUL>
5101 0.635229
5102
5103 > <SCORE.INTER.ROT>
5104 9
5105
5106 > <SCORE.INTER.VDW>
5107 -31.2431
5108
5109 > <SCORE.INTER.norm>
5110 -0.994004
5111
5112 > <SCORE.INTRA>
5113 8.82268
5114
5115 > <SCORE.INTRA.DIHEDRAL>
5116 11.756
5117
5118 > <SCORE.INTRA.DIHEDRAL.0>
5119 22.4324
5120
5121 > <SCORE.INTRA.POLAR>
5122 -0.975758
5123
5124 > <SCORE.INTRA.POLAR.0>
5125 -1.83749
5126
5127 > <SCORE.INTRA.REPUL>
5128 0.0411636
5129
5130 > <SCORE.INTRA.REPUL.0>
5131 0
5132
5133 > <SCORE.INTRA.VDW>
5134 6.05647
5135
5136 > <SCORE.INTRA.VDW.0>
5137 -7.61953
5138
5139 > <SCORE.INTRA.norm>
5140 0.210064
5141
5142 > <SCORE.RESTR>
5143 0.817919
5144
5145 > <SCORE.RESTR.CAVITY>
5146 0.817919
5147
5148 > <SCORE.RESTR.norm>
5149 0.0194743
5150
5151 > <SCORE.SYSTEM>
5152 -0.0979938
5153
5154 > <SCORE.SYSTEM.CONST>
5155 0
5156
5157 > <SCORE.SYSTEM.DIHEDRAL>
5158 0.205447
5159
5160 > <SCORE.SYSTEM.VDW>
5161 -0.200717
5162
5163 > <SCORE.SYSTEM.norm>
5164 -0.00233319
5165
5166 > <SCORE.heavy>
5167 42
5168
5169 > <SCORE.norm>
5170 -0.766799
5171
5172 $$$$
5173 1NEM.B
5174 rDOCK(R) 3D
5175 libRbt.so/2013.1/901 2013/11/27
5176 67 70 0 0 0 0 0 0 0 0999 V2000
5177 3.0508 -1.9820 0.8154 O 0 0 0 0 0 0
5178 3.5858 -1.2805 1.2106 H 0 0 0 0 0 0
5179 3.1006 -1.8735 -0.6087 C 0 0 0 0 0 0
5180 2.5537 -0.5442 -1.1269 C 0 0 0 0 0 0
5181 1.1828 -0.6719 -1.4927 O 0 0 0 0 0 0
5182 2.5351 0.5775 -0.1007 C 0 0 0 0 0 0
5183 3.8889 0.9874 0.1051 O 0 0 0 0 0 0
5184 1.6363 1.5552 -0.8342 C 0 0 0 0 0 0
5185 2.2784 2.1244 -1.9799 O 0 0 0 0 0 0
5186 2.4451 1.4316 -2.6339 H 0 0 0 0 0 0
5187 0.5361 0.5821 -1.2743 C 0 0 0 0 0 0
5188 4.2639 1.2409 1.4289 C 0 0 0 0 0 0
5189 5.7948 1.2190 1.5343 C 0 0 0 0 0 0
5190 6.3270 -0.0501 0.9718 N 0 3 0 0 0 0
5191 7.3348 -0.0099 0.9460 H 0 0 0 0 0 0
5192 6.0362 -0.8235 1.5516 H 0 0 0 0 0 0
5193 5.9710 -0.1785 0.0362 H 0 0 0 0 0 0
5194 6.2448 1.4284 2.9838 C 0 0 0 0 0 0
5195 5.9916 2.7718 3.3733 O 0 0 0 0 0 0
5196 5.0509 2.9672 3.2644 H 0 0 0 0 0 0
5197 5.5155 0.4722 3.9326 C 0 0 0 0 0 0
5198 5.9358 -0.8668 3.7036 O 0 0 0 0 0 0
5199 6.8196 -0.9954 4.0750 H 0 0 0 0 0 0
5200 4.0088 0.5885 3.7205 C 0 0 0 0 0 0
5201 3.6902 0.3147 2.3422 O 0 0 0 0 0 0
5202 3.2064 -0.3672 4.5858 C 0 0 0 0 0 0
5203 2.7582 -1.5558 3.8267 N 0 3 0 0 0 0
5204 1.7608 -1.5070 3.6835 H 0 0 0 0 0 0
5205 3.2249 -1.5793 2.9325 H 0 0 0 0 0 0
5206 2.9836 -2.3907 4.3465 H 0 0 0 0 0 0
5207 -4.0845 -3.6368 4.0534 C 0 0 0 0 0 0
5208 -1.6458 -1.7703 1.9807 C 0 0 0 0 0 0
5209 -0.5982 -2.8490 1.7163 C 0 0 0 0 0 0
5210 0.2304 -2.4830 0.5429 N 0 3 0 0 0 0
5211 0.3031 -1.4780 0.4823 H 0 0 0 0 0 0
5212 1.1516 -2.8810 0.6444 H 0 0 0 0 0 0
5213 -0.1997 -2.8405 -0.2974 H 0 0 0 0 0 0
5214 -1.2769 -4.1873 1.4567 C 0 0 0 0 0 0
5215 -0.2923 -5.1959 1.2895 O 0 0 0 0 0 0
5216 0.2390 -5.2646 2.0948 H 0 0 0 0 0 0
5217 -2.1897 -4.5336 2.6309 C 0 0 0 0 0 0
5218 -2.8800 -5.7479 2.3653 O 0 0 0 0 0 0
5219 -2.2434 -6.4336 2.1211 H 0 0 0 0 0 0
5220 -3.3684 -3.3469 5.3168 N 0 3 0 0 0 0
5221 -3.9712 -3.5526 6.1002 H 0 0 0 0 0 0
5222 -2.5387 -3.9184 5.3715 H 0 0 0 0 0 0
5223 -3.1081 -2.3728 5.3395 H 0 0 0 0 0 0
5224 -3.1966 -3.4047 2.8433 C 0 0 0 0 0 0
5225 -2.5053 -2.1561 3.0500 O 0 0 0 0 0 0
5226 -3.6372 2.0043 -1.2195 C 0 0 0 0 0 0
5227 -3.9562 3.4258 -1.4859 N 0 3 0 0 0 0
5228 -3.5201 3.7123 -2.3493 H 0 0 0 0 0 0
5229 -4.9566 3.5378 -1.5610 H 0 0 0 0 0 0
5230 -3.6102 3.9957 -0.7288 H 0 0 0 0 0 0
5231 -4.4610 1.4974 -0.0411 C 0 0 0 0 0 0
5232 -4.1416 0.0369 0.2459 C 0 0 0 0 0 0
5233 -4.9582 -0.3846 1.3753 N 0 3 0 0 0 0
5234 -4.7310 0.1762 2.1825 H 0 0 0 0 0 0
5235 -5.9345 -0.2668 1.1474 H 0 0 0 0 0 0
5236 -4.7754 -1.3556 1.5781 H 0 0 0 0 0 0
5237 -2.6555 -0.1153 0.5615 C 0 0 0 0 0 0
5238 -2.3561 -1.5038 0.8041 O 0 0 0 0 0 0
5239 -1.7963 0.3961 -0.6031 C 0 0 0 0 0 0
5240 -0.4057 0.3357 -0.2325 O 0 0 0 0 0 0
5241 -2.1407 1.8401 -0.9592 C 0 0 0 0 0 0
5242 -1.4134 2.2297 -2.1167 O 0 0 0 0 0 0
5243 -1.6977 1.6961 -2.8716 H 0 0 0 0 0 0
5244 1 2 1 0 0 0
5245 1 3 1 0 0 0
5246 3 4 1 0 0 0
5247 4 6 1 0 0 0
5248 4 5 1 0 0 0
5249 5 11 1 0 0 0
5250 6 8 1 0 0 0
5251 6 7 1 0 0 0
5252 7 12 1 0 0 0
5253 8 11 1 0 0 0
5254 8 9 1 0 0 0
5255 9 10 1 0 0 0
5256 11 64 1 0 0 0
5257 12 13 1 0 0 0
5258 12 25 1 0 0 0
5259 13 18 1 0 0 0
5260 13 14 1 0 0 0
5261 14 17 1 0 0 0
5262 14 16 1 0 0 0
5263 14 15 1 0 0 0
5264 18 21 1 0 0 0
5265 18 19 1 0 0 0
5266 19 20 1 0 0 0
5267 21 24 1 0 0 0
5268 21 22 1 0 0 0
5269 22 23 1 0 0 0
5270 24 26 1 0 0 0
5271 24 25 1 0 0 0
5272 26 27 1 0 0 0
5273 27 30 1 0 0 0
5274 27 29 1 0 0 0
5275 27 28 1 0 0 0
5276 31 48 1 0 0 0
5277 31 44 1 0 0 0
5278 32 33 1 0 0 0
5279 32 49 1 0 0 0
5280 32 62 1 0 0 0
5281 33 38 1 0 0 0
5282 33 34 1 0 0 0
5283 34 37 1 0 0 0
5284 34 36 1 0 0 0
5285 34 35 1 0 0 0
5286 38 41 1 0 0 0
5287 38 39 1 0 0 0
5288 39 40 1 0 0 0
5289 41 48 1 0 0 0
5290 41 42 1 0 0 0
5291 42 43 1 0 0 0
5292 44 47 1 0 0 0
5293 44 46 1 0 0 0
5294 44 45 1 0 0 0
5295 48 49 1 0 0 0
5296 50 55 1 0 0 0
5297 50 65 1 0 0 0
5298 50 51 1 0 0 0
5299 51 54 1 0 0 0
5300 51 53 1 0 0 0
5301 51 52 1 0 0 0
5302 55 56 1 0 0 0
5303 56 61 1 0 0 0
5304 56 57 1 0 0 0
5305 57 60 1 0 0 0
5306 57 59 1 0 0 0
5307 57 58 1 0 0 0
5308 61 63 1 0 0 0
5309 61 62 1 0 0 0
5310 63 65 1 0 0 0
5311 63 64 1 0 0 0
5312 65 66 1 0 0 0
5313 66 67 1 0 0 0
5314 M END
5315 > <CHROM.0>
5316 45.95191933
5317
5318 > <CHROM.1>
5319 -60.66608022,-95.14532978,-138.12212072,161.87949544,65.44916927,-111.68695169
5320 173.41417130,57.53443374,74.92081057,-100.94479844,-109.12994880,76.80436846
5321 -177.34472397,-139.80493179,30.87512227,60.58478798,52.44962690,-171.21060966
5322 -60.83666329,-129.65915086,170.72736069,-57.85919164,0.51404926,-0.58912145
5323 1.18814648,-0.14754940,0.22569859,2.44608994
5324
5325 > <Name>
5326 1NEM.B
5327
5328 > <RI>
5329 3.89357e+07
5330
5331 > <Rbt.Current_Directory>
5332 /tmp/tmpkSNM9f/job_working_directory/000/8/working
5333
5334 > <Rbt.Executable>
5335 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
5336
5337 > <Rbt.Library>
5338 libRbt.so (2013.1, Build901 2013/11/27)
5339
5340 > <Rbt.Parameter_File>
5341 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
5342
5343 > <Rbt.Receptor>
5344 new.prm
5345
5346 > <SCORE>
5347 -31.7654
5348
5349 > <SCORE.INTER>
5350 -34.1374
5351
5352 > <SCORE.INTER.CONST>
5353 1
5354
5355 > <SCORE.INTER.POLAR>
5356 -5.67419
5357
5358 > <SCORE.INTER.REPUL>
5359 0.961978
5360
5361 > <SCORE.INTER.ROT>
5362 9
5363
5364 > <SCORE.INTER.VDW>
5365 -34.0551
5366
5367 > <SCORE.INTER.norm>
5368 -0.812796
5369
5370 > <SCORE.INTRA>
5371 1.99763
5372
5373 > <SCORE.INTRA.DIHEDRAL>
5374 19.6041
5375
5376 > <SCORE.INTRA.DIHEDRAL.0>
5377 22.4324
5378
5379 > <SCORE.INTRA.POLAR>
5380 -2.94794
5381
5382 > <SCORE.INTRA.POLAR.0>
5383 -1.83749
5384
5385 > <SCORE.INTRA.REPUL>
5386 0
5387
5388 > <SCORE.INTRA.REPUL.0>
5389 0
5390
5391 > <SCORE.INTRA.VDW>
5392 2.21857
5393
5394 > <SCORE.INTRA.VDW.0>
5395 -7.61953
5396
5397 > <SCORE.INTRA.norm>
5398 0.0475627
5399
5400 > <SCORE.RESTR>
5401 0
5402
5403 > <SCORE.RESTR.CAVITY>
5404 0
5405
5406 > <SCORE.RESTR.norm>
5407 0
5408
5409 > <SCORE.SYSTEM>
5410 0.374352
5411
5412 > <SCORE.SYSTEM.CONST>
5413 0
5414
5415 > <SCORE.SYSTEM.DIHEDRAL>
5416 1.03167
5417
5418 > <SCORE.SYSTEM.POLAR>
5419 -0.0568771
5420
5421 > <SCORE.SYSTEM.VDW>
5422 0.0518996
5423
5424 > <SCORE.SYSTEM.norm>
5425 0.00891314
5426
5427 > <SCORE.heavy>
5428 42
5429
5430 > <SCORE.norm>
5431 -0.75632
5432
5433 $$$$
5434 1NEM.B
5435 rDOCK(R) 3D
5436 libRbt.so/2013.1/901 2013/11/27
5437 67 70 0 0 0 0 0 0 0 0999 V2000
5438 2.7521 -3.8955 3.3097 O 0 0 0 0 0 0
5439 2.6287 -3.1356 3.8944 H 0 0 0 0 0 0
5440 1.8378 -3.8073 2.2150 C 0 0 0 0 0 0
5441 2.0498 -2.5605 1.3575 C 0 0 0 0 0 0
5442 0.9641 -2.3812 0.4526 O 0 0 0 0 0 0
5443 2.0732 -1.2532 2.1334 C 0 0 0 0 0 0
5444 3.3067 -1.2093 2.8543 O 0 0 0 0 0 0
5445 1.9330 -0.2860 0.9729 C 0 0 0 0 0 0
5446 3.1099 -0.2442 0.1591 O 0 0 0 0 0 0
5447 3.8565 0.0703 0.6875 H 0 0 0 0 0 0
5448 0.7941 -0.9829 0.2192 C 0 0 0 0 0 0
5449 3.6775 0.0372 3.3701 C 0 0 0 0 0 0
5450 4.8584 -0.1446 4.3333 C 0 0 0 0 0 0
5451 4.5262 -1.1663 5.3609 N 0 3 0 0 0 0
5452 5.3375 -1.3431 5.9339 H 0 0 0 0 0 0
5453 3.7724 -0.8280 5.9408 H 0 0 0 0 0 0
5454 4.2426 -2.0213 4.9055 H 0 0 0 0 0 0
5455 5.2532 1.1916 4.9705 C 0 0 0 0 0 0
5456 5.8606 2.0260 3.9931 O 0 0 0 0 0 0
5457 5.2732 2.1082 3.2294 H 0 0 0 0 0 0
5458 4.0337 1.9018 5.5662 C 0 0 0 0 0 0
5459 3.5503 1.1884 6.6974 O 0 0 0 0 0 0
5460 4.1773 1.2796 7.4282 H 0 0 0 0 0 0
5461 2.9365 2.0098 4.5110 C 0 0 0 0 0 0
5462 2.6006 0.6961 4.0238 O 0 0 0 0 0 0
5463 1.6649 2.6554 5.0328 C 0 0 0 0 0 0
5464 0.9892 3.4638 3.9937 N 0 3 0 0 0 0
5465 0.8697 2.9081 3.1603 H 0 0 0 0 0 0
5466 0.0860 3.7595 4.3323 H 0 0 0 0 0 0
5467 1.5511 4.2742 3.7807 H 0 0 0 0 0 0
5468 -6.8995 -2.7880 2.5420 C 0 0 0 0 0 0
5469 -3.2892 -2.0291 2.1996 C 0 0 0 0 0 0
5470 -2.6715 -3.3884 2.5185 C 0 0 0 0 0 0
5471 -1.2838 -3.4555 2.0015 N 0 3 0 0 0 0
5472 -0.6551 -3.6940 2.7543 H 0 0 0 0 0 0
5473 -1.2271 -4.1587 1.2808 H 0 0 0 0 0 0
5474 -1.0241 -2.5587 1.6175 H 0 0 0 0 0 0
5475 -3.4985 -4.5014 1.8891 C 0 0 0 0 0 0
5476 -2.9591 -5.7617 2.2570 O 0 0 0 0 0 0
5477 -2.9592 -5.8437 3.2207 H 0 0 0 0 0 0
5478 -4.9466 -4.3916 2.3613 C 0 0 0 0 0 0
5479 -5.7398 -5.3849 1.7243 O 0 0 0 0 0 0
5480 -6.6372 -5.3599 2.0836 H 0 0 0 0 0 0
5481 -7.3855 -1.4216 2.2423 N 0 3 0 0 0 0
5482 -6.8506 -0.7500 2.7734 H 0 0 0 0 0 0
5483 -7.2766 -1.2349 1.2568 H 0 0 0 0 0 0
5484 -8.3598 -1.3492 2.4929 H 0 0 0 0 0 0
5485 -5.4887 -3.0043 2.0227 C 0 0 0 0 0 0
5486 -4.6527 -1.9877 2.6120 O 0 0 0 0 0 0
5487 -2.3334 1.7054 -1.4947 C 0 0 0 0 0 0
5488 -2.0646 3.1170 -1.8531 N 0 3 0 0 0 0
5489 -1.1684 3.1829 -2.3117 H 0 0 0 0 0 0
5490 -2.7862 3.4494 -2.4757 H 0 0 0 0 0 0
5491 -2.0567 3.6808 -1.0165 H 0 0 0 0 0 0
5492 -3.6843 1.5931 -0.7970 C 0 0 0 0 0 0
5493 -3.9731 0.1467 -0.4205 C 0 0 0 0 0 0
5494 -5.2716 0.1079 0.2372 N 0 3 0 0 0 0
5495 -5.5042 1.0289 0.5769 H 0 0 0 0 0 0
5496 -5.9738 -0.1953 -0.4215 H 0 0 0 0 0 0
5497 -5.2366 -0.5373 1.0118 H 0 0 0 0 0 0
5498 -2.8775 -0.3754 0.5060 C 0 0 0 0 0 0
5499 -3.1432 -1.7529 0.8349 O 0 0 0 0 0 0
5500 -1.5006 -0.2670 -0.1638 C 0 0 0 0 0 0
5501 -0.4820 -0.6683 0.7722 O 0 0 0 0 0 0
5502 -1.2094 1.1625 -0.6138 C 0 0 0 0 0 0
5503 0.0145 1.1924 -1.3359 O 0 0 0 0 0 0
5504 0.2518 2.1093 -1.5315 H 0 0 0 0 0 0
5505 1 2 1 0 0 0
5506 1 3 1 0 0 0
5507 3 4 1 0 0 0
5508 4 6 1 0 0 0
5509 4 5 1 0 0 0
5510 5 11 1 0 0 0
5511 6 8 1 0 0 0
5512 6 7 1 0 0 0
5513 7 12 1 0 0 0
5514 8 11 1 0 0 0
5515 8 9 1 0 0 0
5516 9 10 1 0 0 0
5517 11 64 1 0 0 0
5518 12 13 1 0 0 0
5519 12 25 1 0 0 0
5520 13 18 1 0 0 0
5521 13 14 1 0 0 0
5522 14 17 1 0 0 0
5523 14 16 1 0 0 0
5524 14 15 1 0 0 0
5525 18 21 1 0 0 0
5526 18 19 1 0 0 0
5527 19 20 1 0 0 0
5528 21 24 1 0 0 0
5529 21 22 1 0 0 0
5530 22 23 1 0 0 0
5531 24 26 1 0 0 0
5532 24 25 1 0 0 0
5533 26 27 1 0 0 0
5534 27 30 1 0 0 0
5535 27 29 1 0 0 0
5536 27 28 1 0 0 0
5537 31 48 1 0 0 0
5538 31 44 1 0 0 0
5539 32 33 1 0 0 0
5540 32 49 1 0 0 0
5541 32 62 1 0 0 0
5542 33 38 1 0 0 0
5543 33 34 1 0 0 0
5544 34 37 1 0 0 0
5545 34 36 1 0 0 0
5546 34 35 1 0 0 0
5547 38 41 1 0 0 0
5548 38 39 1 0 0 0
5549 39 40 1 0 0 0
5550 41 48 1 0 0 0
5551 41 42 1 0 0 0
5552 42 43 1 0 0 0
5553 44 47 1 0 0 0
5554 44 46 1 0 0 0
5555 44 45 1 0 0 0
5556 48 49 1 0 0 0
5557 50 55 1 0 0 0
5558 50 65 1 0 0 0
5559 50 51 1 0 0 0
5560 51 54 1 0 0 0
5561 51 53 1 0 0 0
5562 51 52 1 0 0 0
5563 55 56 1 0 0 0
5564 56 61 1 0 0 0
5565 56 57 1 0 0 0
5566 57 60 1 0 0 0
5567 57 59 1 0 0 0
5568 57 58 1 0 0 0
5569 61 63 1 0 0 0
5570 61 62 1 0 0 0
5571 63 65 1 0 0 0
5572 63 64 1 0 0 0
5573 65 66 1 0 0 0
5574 66 67 1 0 0 0
5575 M END
5576 > <CHROM.0>
5577 -173.33232656
5578
5579 > <CHROM.1>
5580 61.45026591,-168.50847713,164.91702001,168.95408095,-62.15461069,-113.73534841
5581 174.59243077,53.92113078,70.55212993,145.81841412,51.60138119,178.05679597
5582 -67.19504771,-143.04876827,124.63763718,58.67761608,175.14402050,179.84729159
5583 -20.16011006,-121.19181423,163.15429141,64.38514088,-0.39250225,-0.83077551
5584 2.05326426,-0.13943854,0.42040204,2.67072379
5585
5586 > <Name>
5587 1NEM.B
5588
5589 > <RI>
5590 3.89357e+07
5591
5592 > <Rbt.Current_Directory>
5593 /tmp/tmpkSNM9f/job_working_directory/000/8/working
5594
5595 > <Rbt.Executable>
5596 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
5597
5598 > <Rbt.Library>
5599 libRbt.so (2013.1, Build901 2013/11/27)
5600
5601 > <Rbt.Parameter_File>
5602 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
5603
5604 > <Rbt.Receptor>
5605 new.prm
5606
5607 > <SCORE>
5608 -31.7431
5609
5610 > <SCORE.INTER>
5611 -39.2156
5612
5613 > <SCORE.INTER.CONST>
5614 1
5615
5616 > <SCORE.INTER.POLAR>
5617 -7.22754
5618
5619 > <SCORE.INTER.REPUL>
5620 1.67964
5621
5622 > <SCORE.INTER.ROT>
5623 9
5624
5625 > <SCORE.INTER.VDW>
5626 -37.4402
5627
5628 > <SCORE.INTER.norm>
5629 -0.933705
5630
5631 > <SCORE.INTRA>
5632 7.61194
5633
5634 > <SCORE.INTRA.DIHEDRAL>
5635 11.535
5636
5637 > <SCORE.INTRA.DIHEDRAL.0>
5638 22.4324
5639
5640 > <SCORE.INTRA.POLAR>
5641 -0.353454
5642
5643 > <SCORE.INTRA.POLAR.0>
5644 -1.83749
5645
5646 > <SCORE.INTRA.REPUL>
5647 0.112344
5648
5649 > <SCORE.INTRA.REPUL.0>
5650 0
5651
5652 > <SCORE.INTRA.VDW>
5653 2.48447
5654
5655 > <SCORE.INTRA.VDW.0>
5656 -7.61953
5657
5658 > <SCORE.INTRA.norm>
5659 0.181237
5660
5661 > <SCORE.RESTR>
5662 0
5663
5664 > <SCORE.RESTR.CAVITY>
5665 0
5666
5667 > <SCORE.RESTR.norm>
5668 0
5669
5670 > <SCORE.SYSTEM>
5671 -0.139379
5672
5673 > <SCORE.SYSTEM.CONST>
5674 0
5675
5676 > <SCORE.SYSTEM.DIHEDRAL>
5677 0.345067
5678
5679 > <SCORE.SYSTEM.VDW>
5680 -0.311913
5681
5682 > <SCORE.SYSTEM.norm>
5683 -0.00331855
5684
5685 > <SCORE.heavy>
5686 42
5687
5688 > <SCORE.norm>
5689 -0.755787
5690
5691 $$$$
5692 1NEM.B
5693 rDOCK(R) 3D
5694 libRbt.so/2013.1/901 2013/11/27
5695 67 70 0 0 0 0 0 0 0 0999 V2000
5696 3.4137 -1.1463 0.1989 O 0 0 0 0 0 0
5697 3.9594 -1.9284 0.3570 H 0 0 0 0 0 0
5698 3.7513 -0.1310 1.1462 C 0 0 0 0 0 0
5699 3.0734 1.2072 0.8560 C 0 0 0 0 0 0
5700 2.0026 1.0393 -0.0685 O 0 0 0 0 0 0
5701 2.3967 1.8492 2.0566 C 0 0 0 0 0 0
5702 3.4298 2.3336 2.9177 O 0 0 0 0 0 0
5703 1.5730 2.8974 1.3322 C 0 0 0 0 0 0
5704 2.3871 3.9363 0.7781 O 0 0 0 0 0 0
5705 3.0406 3.5493 0.1792 H 0 0 0 0 0 0
5706 1.0027 2.0190 0.2124 C 0 0 0 0 0 0
5707 4.2747 1.3673 3.4741 C 0 0 0 0 0 0
5708 3.4296 0.3230 4.2162 C 0 0 0 0 0 0
5709 2.5294 0.9940 5.1907 N 0 3 0 0 0 0
5710 2.9778 1.0290 6.0938 H 0 0 0 0 0 0
5711 2.3328 1.9328 4.8764 H 0 0 0 0 0 0
5712 1.6663 0.4757 5.2630 H 0 0 0 0 0 0
5713 4.3237 -0.7190 4.8961 C 0 0 0 0 0 0
5714 4.9265 -1.5472 3.9105 O 0 0 0 0 0 0
5715 5.5604 -2.1425 4.3334 H 0 0 0 0 0 0
5716 5.4124 -0.0478 5.7390 C 0 0 0 0 0 0
5717 4.8357 0.5991 6.8664 O 0 0 0 0 0 0
5718 5.5084 1.1336 7.3106 H 0 0 0 0 0 0
5719 6.1686 0.9674 4.8866 C 0 0 0 0 0 0
5720 5.2445 1.9321 4.3469 O 0 0 0 0 0 0
5721 7.2357 1.7222 5.6597 C 0 0 0 0 0 0
5722 8.2637 0.8132 6.2133 N 0 3 0 0 0 0
5723 9.0482 1.3543 6.5441 H 0 0 0 0 0 0
5724 7.8707 0.2885 6.9803 H 0 0 0 0 0 0
5725 8.5725 0.1774 5.4933 H 0 0 0 0 0 0
5726 -3.6203 -2.4469 3.7135 C 0 0 0 0 0 0
5727 -0.8177 -1.5070 1.4799 C 0 0 0 0 0 0
5728 -0.0514 -2.8250 1.3989 C 0 0 0 0 0 0
5729 0.8372 -2.8299 0.2124 N 0 3 0 0 0 0
5730 0.3271 -2.4950 -0.5917 H 0 0 0 0 0 0
5731 1.6288 -2.2286 0.3826 H 0 0 0 0 0 0
5732 1.1605 -3.7702 0.0381 H 0 0 0 0 0 0
5733 -1.0244 -3.9928 1.3051 C 0 0 0 0 0 0
5734 -0.3029 -5.2150 1.3088 O 0 0 0 0 0 0
5735 0.1960 -5.2976 0.4842 H 0 0 0 0 0 0
5736 -1.9903 -3.9493 2.4871 C 0 0 0 0 0 0
5737 -2.9455 -4.9959 2.3700 O 0 0 0 0 0 0
5738 -2.5397 -5.8334 2.6324 H 0 0 0 0 0 0
5739 -4.6854 -3.4758 3.7204 N 0 3 0 0 0 0
5740 -5.0119 -3.6159 4.6654 H 0 0 0 0 0 0
5741 -5.4526 -3.1690 3.1413 H 0 0 0 0 0 0
5742 -4.3173 -4.3427 3.3598 H 0 0 0 0 0 0
5743 -2.7053 -2.5997 2.5110 C 0 0 0 0 0 0
5744 -1.7412 -1.5286 2.5651 O 0 0 0 0 0 0
5745 -3.1201 2.2728 -1.4242 C 0 0 0 0 0 0
5746 -3.8396 3.5626 -1.5346 N 0 3 0 0 0 0
5747 -3.6206 4.1394 -0.7364 H 0 0 0 0 0 0
5748 -3.5547 4.0356 -2.3796 H 0 0 0 0 0 0
5749 -4.8335 3.3919 -1.5639 H 0 0 0 0 0 0
5750 -4.0618 1.1940 -0.9013 C 0 0 0 0 0 0
5751 -3.3347 -0.1379 -0.7804 C 0 0 0 0 0 0
5752 -4.2850 -1.1210 -0.2800 N 0 3 0 0 0 0
5753 -3.7976 -1.9744 -0.0523 H 0 0 0 0 0 0
5754 -4.7380 -0.7608 0.5471 H 0 0 0 0 0 0
5755 -4.9785 -1.3085 -0.9882 H 0 0 0 0 0 0
5756 -2.1479 0.0050 0.1695 C 0 0 0 0 0 0
5757 -1.4487 -1.2520 0.2564 O 0 0 0 0 0 0
5758 -1.1834 1.0925 -0.3237 C 0 0 0 0 0 0
5759 -0.1334 1.2741 0.6454 O 0 0 0 0 0 0
5760 -1.8990 2.4268 -0.5191 C 0 0 0 0 0 0
5761 -1.0005 3.3674 -1.0922 O 0 0 0 0 0 0
5762 -0.7632 3.0843 -1.9860 H 0 0 0 0 0 0
5763 1 2 1 0 0 0
5764 1 3 1 0 0 0
5765 3 4 1 0 0 0
5766 4 6 1 0 0 0
5767 4 5 1 0 0 0
5768 5 11 1 0 0 0
5769 6 8 1 0 0 0
5770 6 7 1 0 0 0
5771 7 12 1 0 0 0
5772 8 11 1 0 0 0
5773 8 9 1 0 0 0
5774 9 10 1 0 0 0
5775 11 64 1 0 0 0
5776 12 13 1 0 0 0
5777 12 25 1 0 0 0
5778 13 18 1 0 0 0
5779 13 14 1 0 0 0
5780 14 17 1 0 0 0
5781 14 16 1 0 0 0
5782 14 15 1 0 0 0
5783 18 21 1 0 0 0
5784 18 19 1 0 0 0
5785 19 20 1 0 0 0
5786 21 24 1 0 0 0
5787 21 22 1 0 0 0
5788 22 23 1 0 0 0
5789 24 26 1 0 0 0
5790 24 25 1 0 0 0
5791 26 27 1 0 0 0
5792 27 30 1 0 0 0
5793 27 29 1 0 0 0
5794 27 28 1 0 0 0
5795 31 48 1 0 0 0
5796 31 44 1 0 0 0
5797 32 33 1 0 0 0
5798 32 49 1 0 0 0
5799 32 62 1 0 0 0
5800 33 38 1 0 0 0
5801 33 34 1 0 0 0
5802 34 37 1 0 0 0
5803 34 36 1 0 0 0
5804 34 35 1 0 0 0
5805 38 41 1 0 0 0
5806 38 39 1 0 0 0
5807 39 40 1 0 0 0
5808 41 48 1 0 0 0
5809 41 42 1 0 0 0
5810 42 43 1 0 0 0
5811 44 47 1 0 0 0
5812 44 46 1 0 0 0
5813 44 45 1 0 0 0
5814 48 49 1 0 0 0
5815 50 55 1 0 0 0
5816 50 65 1 0 0 0
5817 50 51 1 0 0 0
5818 51 54 1 0 0 0
5819 51 53 1 0 0 0
5820 51 52 1 0 0 0
5821 55 56 1 0 0 0
5822 56 61 1 0 0 0
5823 56 57 1 0 0 0
5824 57 60 1 0 0 0
5825 57 59 1 0 0 0
5826 57 58 1 0 0 0
5827 61 63 1 0 0 0
5828 61 62 1 0 0 0
5829 63 65 1 0 0 0
5830 63 64 1 0 0 0
5831 65 66 1 0 0 0
5832 66 67 1 0 0 0
5833 M END
5834 > <CHROM.0>
5835 56.14625028
5836
5837 > <CHROM.1>
5838 172.26027127,15.38989462,-63.83659373,-55.22065681,57.14666641,-101.78411058
5839 -93.23940877,174.11468848,-171.07729938,60.43539505,168.00659290,-60.90538691
5840 155.75945541,-176.58625178,-46.09606824,-68.64451415,77.39215133,99.96627463
5841 -171.12797130,-149.53960140,166.21485293,-56.37252264,0.82654845,-0.07935116
5842 1.96788709,-0.04788085,-0.49667958,-0.51669706
5843
5844 > <Name>
5845 1NEM.B
5846
5847 > <RI>
5848 3.89357e+07
5849
5850 > <Rbt.Current_Directory>
5851 /tmp/tmpkSNM9f/job_working_directory/000/8/working
5852
5853 > <Rbt.Executable>
5854 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
5855
5856 > <Rbt.Library>
5857 libRbt.so (2013.1, Build901 2013/11/27)
5858
5859 > <Rbt.Parameter_File>
5860 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
5861
5862 > <Rbt.Receptor>
5863 new.prm
5864
5865 > <SCORE>
5866 -31.7114
5867
5868 > <SCORE.INTER>
5869 -36.4635
5870
5871 > <SCORE.INTER.CONST>
5872 1
5873
5874 > <SCORE.INTER.POLAR>
5875 -7.95667
5876
5877 > <SCORE.INTER.REPUL>
5878 1.25209
5879
5880 > <SCORE.INTER.ROT>
5881 9
5882
5883 > <SCORE.INTER.VDW>
5884 -30.0713
5885
5886 > <SCORE.INTER.norm>
5887 -0.868178
5888
5889 > <SCORE.INTRA>
5890 4.65728
5891
5892 > <SCORE.INTRA.DIHEDRAL>
5893 3.0319
5894
5895 > <SCORE.INTRA.DIHEDRAL.0>
5896 22.4324
5897
5898 > <SCORE.INTRA.POLAR>
5899 -1.24935
5900
5901 > <SCORE.INTRA.POLAR.0>
5902 -1.83749
5903
5904 > <SCORE.INTRA.REPUL>
5905 0
5906
5907 > <SCORE.INTRA.REPUL.0>
5908 0
5909
5910 > <SCORE.INTRA.VDW>
5911 7.38911
5912
5913 > <SCORE.INTRA.VDW.0>
5914 -7.61953
5915
5916 > <SCORE.INTRA.norm>
5917 0.110888
5918
5919 > <SCORE.RESTR>
5920 0.0499326
5921
5922 > <SCORE.RESTR.CAVITY>
5923 0.0499326
5924
5925 > <SCORE.RESTR.norm>
5926 0.00118887
5927
5928 > <SCORE.SYSTEM>
5929 0.0448849
5930
5931 > <SCORE.SYSTEM.CONST>
5932 0
5933
5934 > <SCORE.SYSTEM.DIHEDRAL>
5935 0.206386
5936
5937 > <SCORE.SYSTEM.POLAR>
5938 -0.0168352
5939
5940 > <SCORE.SYSTEM.VDW>
5941 -0.00106833
5942
5943 > <SCORE.SYSTEM.norm>
5944 0.00106869
5945
5946 > <SCORE.heavy>
5947 42
5948
5949 > <SCORE.norm>
5950 -0.755033
5951
5952 $$$$
5953 1NEM.B
5954 rDOCK(R) 3D
5955 libRbt.so/2013.1/901 2013/11/27
5956 67 70 0 0 0 0 0 0 0 0999 V2000
5957 1.2645 -2.9117 0.3427 O 0 0 0 0 0 0
5958 0.5703 -2.5835 -0.2445 H 0 0 0 0 0 0
5959 2.4949 -2.2505 0.0411 C 0 0 0 0 0 0
5960 2.3171 -0.7625 -0.2572 C 0 0 0 0 0 0
5961 1.0156 -0.5050 -0.7764 O 0 0 0 0 0 0
5962 2.3883 0.1421 0.9627 C 0 0 0 0 0 0
5963 3.7549 0.1861 1.3796 O 0 0 0 0 0 0
5964 1.8268 1.4114 0.3499 C 0 0 0 0 0 0
5965 2.7293 2.0022 -0.5912 O 0 0 0 0 0 0
5966 2.3667 2.8435 -0.9014 H 0 0 0 0 0 0
5967 0.6211 0.8090 -0.3810 C 0 0 0 0 0 0
5968 4.0699 1.1244 2.3683 C 0 0 0 0 0 0
5969 5.4142 0.7528 3.0088 C 0 0 0 0 0 0
5970 5.3826 -0.6569 3.4801 N 0 3 0 0 0 0
5971 4.7613 -0.7330 4.2714 H 0 0 0 0 0 0
5972 5.0532 -1.2536 2.7356 H 0 0 0 0 0 0
5973 6.3119 -0.9410 3.7528 H 0 0 0 0 0 0
5974 5.7640 1.7212 4.1433 C 0 0 0 0 0 0
5975 6.0943 2.9930 3.6010 O 0 0 0 0 0 0
5976 5.2979 3.4067 3.2412 H 0 0 0 0 0 0
5977 4.5968 1.8684 5.1242 C 0 0 0 0 0 0
5978 4.4014 0.6580 5.8446 O 0 0 0 0 0 0
5979 3.7130 0.7873 6.5117 H 0 0 0 0 0 0
5980 3.3265 2.2303 4.3599 C 0 0 0 0 0 0
5981 3.0581 1.2264 3.3618 O 0 0 0 0 0 0
5982 2.1025 2.3436 5.2515 C 0 0 0 0 0 0
5983 1.0610 3.2077 4.6529 N 0 3 0 0 0 0
5984 0.3548 3.4111 5.3438 H 0 0 0 0 0 0
5985 1.4799 4.0697 4.3373 H 0 0 0 0 0 0
5986 0.6391 2.7317 3.8698 H 0 0 0 0 0 0
5987 -6.1504 -3.2484 2.2517 C 0 0 0 0 0 0
5988 -2.8199 -1.6521 2.5459 C 0 0 0 0 0 0
5989 -1.9576 -2.8439 2.9547 C 0 0 0 0 0 0
5990 -0.5280 -2.5595 2.6850 N 0 3 0 0 0 0
5991 0.0461 -3.0681 3.3412 H 0 0 0 0 0 0
5992 -0.2994 -2.8467 1.7455 H 0 0 0 0 0 0
5993 -0.3572 -1.5697 2.7850 H 0 0 0 0 0 0
5994 -2.3792 -4.0864 2.1817 C 0 0 0 0 0 0
5995 -1.6237 -5.2027 2.6261 O 0 0 0 0 0 0
5996 -1.8023 -5.9616 2.0536 H 0 0 0 0 0 0
5997 -3.8694 -4.3411 2.3972 C 0 0 0 0 0 0
5998 -4.2859 -5.4590 1.6237 O 0 0 0 0 0 0
5999 -4.0297 -5.3258 0.7009 H 0 0 0 0 0 0
6000 -6.4521 -3.1593 3.6987 N 0 3 0 0 0 0
6001 -5.9549 -3.8868 4.1916 H 0 0 0 0 0 0
6002 -6.1622 -2.2580 4.0475 H 0 0 0 0 0 0
6003 -7.4438 -3.2729 3.8428 H 0 0 0 0 0 0
6004 -4.6627 -3.1035 1.9823 C 0 0 0 0 0 0
6005 -4.2029 -1.9506 2.7165 O 0 0 0 0 0 0
6006 -3.5520 2.1000 -1.1242 C 0 0 0 0 0 0
6007 -3.8744 3.4964 -1.4977 N 0 3 0 0 0 0
6008 -4.8744 3.5997 -1.5823 H 0 0 0 0 0 0
6009 -3.5307 4.1233 -0.7852 H 0 0 0 0 0 0
6010 -3.4374 3.7181 -2.3796 H 0 0 0 0 0 0
6011 -4.5551 1.5911 -0.0952 C 0 0 0 0 0 0
6012 -4.2345 0.1564 0.3002 C 0 0 0 0 0 0
6013 -5.2252 -0.2684 1.2790 N 0 3 0 0 0 0
6014 -5.8905 0.4750 1.4287 H 0 0 0 0 0 0
6015 -5.7065 -1.0874 0.9374 H 0 0 0 0 0 0
6016 -4.7648 -0.4880 2.1493 H 0 0 0 0 0 0
6017 -2.8257 0.0832 0.8842 C 0 0 0 0 0 0
6018 -2.5196 -1.2818 1.2295 O 0 0 0 0 0 0
6019 -1.7904 0.5988 -0.1251 C 0 0 0 0 0 0
6020 -0.4891 0.6145 0.4923 O 0 0 0 0 0 0
6021 -2.1224 2.0138 -0.5923 C 0 0 0 0 0 0
6022 -1.2131 2.4017 -1.6136 O 0 0 0 0 0 0
6023 -1.3154 3.3460 -1.7955 H 0 0 0 0 0 0
6024 1 2 1 0 0 0
6025 1 3 1 0 0 0
6026 3 4 1 0 0 0
6027 4 6 1 0 0 0
6028 4 5 1 0 0 0
6029 5 11 1 0 0 0
6030 6 8 1 0 0 0
6031 6 7 1 0 0 0
6032 7 12 1 0 0 0
6033 8 11 1 0 0 0
6034 8 9 1 0 0 0
6035 9 10 1 0 0 0
6036 11 64 1 0 0 0
6037 12 13 1 0 0 0
6038 12 25 1 0 0 0
6039 13 18 1 0 0 0
6040 13 14 1 0 0 0
6041 14 17 1 0 0 0
6042 14 16 1 0 0 0
6043 14 15 1 0 0 0
6044 18 21 1 0 0 0
6045 18 19 1 0 0 0
6046 19 20 1 0 0 0
6047 21 24 1 0 0 0
6048 21 22 1 0 0 0
6049 22 23 1 0 0 0
6050 24 26 1 0 0 0
6051 24 25 1 0 0 0
6052 26 27 1 0 0 0
6053 27 30 1 0 0 0
6054 27 29 1 0 0 0
6055 27 28 1 0 0 0
6056 31 48 1 0 0 0
6057 31 44 1 0 0 0
6058 32 33 1 0 0 0
6059 32 49 1 0 0 0
6060 32 62 1 0 0 0
6061 33 38 1 0 0 0
6062 33 34 1 0 0 0
6063 34 37 1 0 0 0
6064 34 36 1 0 0 0
6065 34 35 1 0 0 0
6066 38 41 1 0 0 0
6067 38 39 1 0 0 0
6068 39 40 1 0 0 0
6069 41 48 1 0 0 0
6070 41 42 1 0 0 0
6071 42 43 1 0 0 0
6072 44 47 1 0 0 0
6073 44 46 1 0 0 0
6074 44 45 1 0 0 0
6075 48 49 1 0 0 0
6076 50 55 1 0 0 0
6077 50 65 1 0 0 0
6078 50 51 1 0 0 0
6079 51 54 1 0 0 0
6080 51 53 1 0 0 0
6081 51 52 1 0 0 0
6082 55 56 1 0 0 0
6083 56 61 1 0 0 0
6084 56 57 1 0 0 0
6085 57 60 1 0 0 0
6086 57 59 1 0 0 0
6087 57 58 1 0 0 0
6088 61 63 1 0 0 0
6089 61 62 1 0 0 0
6090 63 65 1 0 0 0
6091 63 64 1 0 0 0
6092 65 66 1 0 0 0
6093 66 67 1 0 0 0
6094 M END
6095 > <CHROM.0>
6096 179.58829284
6097
6098 > <CHROM.1>
6099 40.13857706,-27.35828511,170.73809811,162.11302469,-175.31803475,-90.41203144
6100 -69.63750103,69.90047670,175.21815606,156.14873739,-168.50408213,72.97699728
6101 -59.17402255,-156.36979286,150.94389136,-172.16791388,-53.31489543,-40.33512189
6102 1.85864285,-92.09107089,167.81524334,68.14879828,-0.18792680,-0.26211162
6103 1.75161575,-0.21473036,0.36688198,2.56906843
6104
6105 > <Name>
6106 1NEM.B
6107
6108 > <RI>
6109 3.89357e+07
6110
6111 > <Rbt.Current_Directory>
6112 /tmp/tmpkSNM9f/job_working_directory/000/8/working
6113
6114 > <Rbt.Executable>
6115 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
6116
6117 > <Rbt.Library>
6118 libRbt.so (2013.1, Build901 2013/11/27)
6119
6120 > <Rbt.Parameter_File>
6121 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
6122
6123 > <Rbt.Receptor>
6124 new.prm
6125
6126 > <SCORE>
6127 -30.7951
6128
6129 > <SCORE.INTER>
6130 -37.5025
6131
6132 > <SCORE.INTER.CONST>
6133 1
6134
6135 > <SCORE.INTER.POLAR>
6136 -8.27058
6137
6138 > <SCORE.INTER.REPUL>
6139 1.78764
6140
6141 > <SCORE.INTER.ROT>
6142 9
6143
6144 > <SCORE.INTER.VDW>
6145 -32.7207
6146
6147 > <SCORE.INTER.norm>
6148 -0.892916
6149
6150 > <SCORE.INTRA>
6151 6.90265
6152
6153 > <SCORE.INTRA.DIHEDRAL>
6154 6.46982
6155
6156 > <SCORE.INTRA.DIHEDRAL.0>
6157 22.4324
6158
6159 > <SCORE.INTRA.POLAR>
6160 -0.720864
6161
6162 > <SCORE.INTRA.POLAR.0>
6163 -1.83749
6164
6165 > <SCORE.INTRA.REPUL>
6166 0
6167
6168 > <SCORE.INTRA.REPUL.0>
6169 0
6170
6171 > <SCORE.INTRA.VDW>
6172 6.11868
6173
6174 > <SCORE.INTRA.VDW.0>
6175 -7.61953
6176
6177 > <SCORE.INTRA.norm>
6178 0.164349
6179
6180 > <SCORE.RESTR>
6181 0
6182
6183 > <SCORE.RESTR.CAVITY>
6184 0
6185
6186 > <SCORE.RESTR.norm>
6187 0
6188
6189 > <SCORE.SYSTEM>
6190 -0.195323
6191
6192 > <SCORE.SYSTEM.CONST>
6193 0
6194
6195 > <SCORE.SYSTEM.DIHEDRAL>
6196 0.136911
6197
6198 > <SCORE.SYSTEM.VDW>
6199 -0.263779
6200
6201 > <SCORE.SYSTEM.norm>
6202 -0.00465055
6203
6204 > <SCORE.heavy>
6205 42
6206
6207 > <SCORE.norm>
6208 -0.733218
6209
6210 $$$$
6211 1NEM.B
6212 rDOCK(R) 3D
6213 libRbt.so/2013.1/901 2013/11/27
6214 67 70 0 0 0 0 0 0 0 0999 V2000
6215 2.4641 -2.7688 1.4974 O 0 0 0 0 0 0
6216 3.3013 -2.4279 1.8400 H 0 0 0 0 0 0
6217 2.4228 -2.5923 0.0799 C 0 0 0 0 0 0
6218 2.1274 -1.1518 -0.3353 C 0 0 0 0 0 0
6219 0.8088 -1.0401 -0.8629 O 0 0 0 0 0 0
6220 2.1290 -0.1491 0.8076 C 0 0 0 0 0 0
6221 3.4885 0.0356 1.2087 O 0 0 0 0 0 0
6222 1.4679 1.0186 0.0996 C 0 0 0 0 0 0
6223 2.3193 1.6009 -0.8930 O 0 0 0 0 0 0
6224 3.1343 1.9130 -0.4761 H 0 0 0 0 0 0
6225 0.3124 0.2663 -0.5710 C 0 0 0 0 0 0
6226 3.7146 0.9891 2.2072 C 0 0 0 0 0 0
6227 5.2261 1.1883 2.3838 C 0 0 0 0 0 0
6228 5.8897 -0.1216 2.6163 N 0 3 0 0 0 0
6229 5.6782 -0.4449 3.5483 H 0 0 0 0 0 0
6230 5.5532 -0.7939 1.9428 H 0 0 0 0 0 0
6231 6.8883 -0.0151 2.5153 H 0 0 0 0 0 0
6232 5.5170 2.1791 3.5157 C 0 0 0 0 0 0
6233 5.1428 3.4895 3.1114 O 0 0 0 0 0 0
6234 5.6953 3.7676 2.3681 H 0 0 0 0 0 0
6235 4.7593 1.7990 4.7915 C 0 0 0 0 0 0
6236 5.2834 0.5949 5.3370 O 0 0 0 0 0 0
6237 6.1780 0.7536 5.6686 H 0 0 0 0 0 0
6238 3.2765 1.6254 4.4754 C 0 0 0 0 0 0
6239 3.1130 0.6319 3.4448 O 0 0 0 0 0 0
6240 2.4543 1.1937 5.6770 C 0 0 0 0 0 0
6241 1.2898 2.0800 5.8967 N 0 3 0 0 0 0
6242 0.7789 2.1842 5.0332 H 0 0 0 0 0 0
6243 0.6866 1.6751 6.5968 H 0 0 0 0 0 0
6244 1.6102 2.9840 6.2099 H 0 0 0 0 0 0
6245 -4.9054 -2.9570 4.7500 C 0 0 0 0 0 0
6246 -2.2607 -1.7821 2.4364 C 0 0 0 0 0 0
6247 -1.3730 -3.0213 2.3509 C 0 0 0 0 0 0
6248 -0.5166 -2.9568 1.1426 N 0 3 0 0 0 0
6249 0.4040 -3.3070 1.3633 H 0 0 0 0 0 0
6250 -0.9239 -3.5195 0.4114 H 0 0 0 0 0 0
6251 -0.4466 -1.9993 0.8306 H 0 0 0 0 0 0
6252 -2.2307 -4.2784 2.2947 C 0 0 0 0 0 0
6253 -1.3947 -5.4254 2.2939 O 0 0 0 0 0 0
6254 -1.9197 -6.2071 2.0727 H 0 0 0 0 0 0
6255 -3.1677 -4.3120 3.4999 C 0 0 0 0 0 0
6256 -4.0200 -5.4471 3.4186 O 0 0 0 0 0 0
6257 -4.5431 -5.3998 2.6066 H 0 0 0 0 0 0
6258 -4.1165 -2.7896 5.9920 N 0 3 0 0 0 0
6259 -3.8153 -1.8293 6.0725 H 0 0 0 0 0 0
6260 -4.6876 -3.0310 6.7880 H 0 0 0 0 0 0
6261 -3.3094 -3.3936 5.9612 H 0 0 0 0 0 0
6262 -4.0089 -3.0373 3.5266 C 0 0 0 0 0 0
6263 -3.1517 -1.8777 3.5446 O 0 0 0 0 0 0
6264 -3.7510 1.7330 -1.2722 C 0 0 0 0 0 0
6265 -3.9596 3.1324 -1.7099 N 0 3 0 0 0 0
6266 -3.4097 3.7508 -1.1330 H 0 0 0 0 0 0
6267 -3.6749 3.2295 -2.6735 H 0 0 0 0 0 0
6268 -4.9361 3.3702 -1.6225 H 0 0 0 0 0 0
6269 -4.7577 1.3713 -0.1859 C 0 0 0 0 0 0
6270 -4.5535 -0.0648 0.2757 C 0 0 0 0 0 0
6271 -5.5421 -0.3465 1.3070 N 0 3 0 0 0 0
6272 -6.3901 -0.6836 0.8769 H 0 0 0 0 0 0
6273 -5.1815 -1.0487 1.9362 H 0 0 0 0 0 0
6274 -5.7392 0.4976 1.8229 H 0 0 0 0 0 0
6275 -3.1366 -0.2375 0.8179 C 0 0 0 0 0 0
6276 -2.9424 -1.6056 1.2263 O 0 0 0 0 0 0
6277 -2.0966 0.1288 -0.2500 C 0 0 0 0 0 0
6278 -0.7776 0.0561 0.3240 O 0 0 0 0 0 0
6279 -2.3165 1.5428 -0.7820 C 0 0 0 0 0 0
6280 -1.4138 1.7931 -1.8511 O 0 0 0 0 0 0
6281 -1.5710 1.1568 -2.5622 H 0 0 0 0 0 0
6282 1 2 1 0 0 0
6283 1 3 1 0 0 0
6284 3 4 1 0 0 0
6285 4 6 1 0 0 0
6286 4 5 1 0 0 0
6287 5 11 1 0 0 0
6288 6 8 1 0 0 0
6289 6 7 1 0 0 0
6290 7 12 1 0 0 0
6291 8 11 1 0 0 0
6292 8 9 1 0 0 0
6293 9 10 1 0 0 0
6294 11 64 1 0 0 0
6295 12 13 1 0 0 0
6296 12 25 1 0 0 0
6297 13 18 1 0 0 0
6298 13 14 1 0 0 0
6299 14 17 1 0 0 0
6300 14 16 1 0 0 0
6301 14 15 1 0 0 0
6302 18 21 1 0 0 0
6303 18 19 1 0 0 0
6304 19 20 1 0 0 0
6305 21 24 1 0 0 0
6306 21 22 1 0 0 0
6307 22 23 1 0 0 0
6308 24 26 1 0 0 0
6309 24 25 1 0 0 0
6310 26 27 1 0 0 0
6311 27 30 1 0 0 0
6312 27 29 1 0 0 0
6313 27 28 1 0 0 0
6314 31 48 1 0 0 0
6315 31 44 1 0 0 0
6316 32 33 1 0 0 0
6317 32 49 1 0 0 0
6318 32 62 1 0 0 0
6319 33 38 1 0 0 0
6320 33 34 1 0 0 0
6321 34 37 1 0 0 0
6322 34 36 1 0 0 0
6323 34 35 1 0 0 0
6324 38 41 1 0 0 0
6325 38 39 1 0 0 0
6326 39 40 1 0 0 0
6327 41 48 1 0 0 0
6328 41 42 1 0 0 0
6329 42 43 1 0 0 0
6330 44 47 1 0 0 0
6331 44 46 1 0 0 0
6332 44 45 1 0 0 0
6333 48 49 1 0 0 0
6334 50 55 1 0 0 0
6335 50 65 1 0 0 0
6336 50 51 1 0 0 0
6337 51 54 1 0 0 0
6338 51 53 1 0 0 0
6339 51 52 1 0 0 0
6340 55 56 1 0 0 0
6341 56 61 1 0 0 0
6342 56 57 1 0 0 0
6343 57 60 1 0 0 0
6344 57 59 1 0 0 0
6345 57 58 1 0 0 0
6346 61 63 1 0 0 0
6347 61 62 1 0 0 0
6348 63 65 1 0 0 0
6349 63 64 1 0 0 0
6350 65 66 1 0 0 0
6351 66 67 1 0 0 0
6352 M END
6353 > <CHROM.0>
6354 -60.03992104
6355
6356 > <CHROM.1>
6357 -76.72776719,-107.95936552,176.40671812,-172.70598374,-59.28548772,-101.21439470
6358 -73.18356480,-64.28063760,68.18779813,127.46374600,50.45081077,67.76805657
6359 77.89863551,-144.06237990,140.68147148,-168.20466887,-59.85274620,88.96089118
6360 88.15445647,-137.71440038,175.20222360,-61.95901226,-0.06012414,-0.47787782
6361 1.86830353,-0.13075054,0.36046046,2.29423421
6362
6363 > <Name>
6364 1NEM.B
6365
6366 > <RI>
6367 3.89357e+07
6368
6369 > <Rbt.Current_Directory>
6370 /tmp/tmpkSNM9f/job_working_directory/000/8/working
6371
6372 > <Rbt.Executable>
6373 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
6374
6375 > <Rbt.Library>
6376 libRbt.so (2013.1, Build901 2013/11/27)
6377
6378 > <Rbt.Parameter_File>
6379 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
6380
6381 > <Rbt.Receptor>
6382 new.prm
6383
6384 > <SCORE>
6385 -30.5189
6386
6387 > <SCORE.INTER>
6388 -37.4051
6389
6390 > <SCORE.INTER.CONST>
6391 1
6392
6393 > <SCORE.INTER.POLAR>
6394 -6.19801
6395
6396 > <SCORE.INTER.REPUL>
6397 0.871315
6398
6399 > <SCORE.INTER.ROT>
6400 9
6401
6402 > <SCORE.INTER.VDW>
6403 -35.0885
6404
6405 > <SCORE.INTER.norm>
6406 -0.890598
6407
6408 > <SCORE.INTRA>
6409 6.98599
6410
6411 > <SCORE.INTRA.DIHEDRAL>
6412 14.5591
6413
6414 > <SCORE.INTRA.DIHEDRAL.0>
6415 22.4324
6416
6417 > <SCORE.INTRA.POLAR>
6418 -0.999608
6419
6420 > <SCORE.INTRA.POLAR.0>
6421 -1.83749
6422
6423 > <SCORE.INTRA.REPUL>
6424 0
6425
6426 > <SCORE.INTRA.REPUL.0>
6427 0
6428
6429 > <SCORE.INTRA.VDW>
6430 3.10509
6431
6432 > <SCORE.INTRA.VDW.0>
6433 -7.61953
6434
6435 > <SCORE.INTRA.norm>
6436 0.166333
6437
6438 > <SCORE.RESTR>
6439 0
6440
6441 > <SCORE.RESTR.CAVITY>
6442 0
6443
6444 > <SCORE.RESTR.norm>
6445 0
6446
6447 > <SCORE.SYSTEM>
6448 -0.0998112
6449
6450 > <SCORE.SYSTEM.CONST>
6451 0
6452
6453 > <SCORE.SYSTEM.DIHEDRAL>
6454 0.136114
6455
6456 > <SCORE.SYSTEM.VDW>
6457 -0.167868
6458
6459 > <SCORE.SYSTEM.norm>
6460 -0.00237646
6461
6462 > <SCORE.heavy>
6463 42
6464
6465 > <SCORE.norm>
6466 -0.726641
6467
6468 $$$$
6469 1NEM.B
6470 rDOCK(R) 3D
6471 libRbt.so/2013.1/901 2013/11/27
6472 67 70 0 0 0 0 0 0 0 0999 V2000
6473 4.0846 -1.1044 3.1342 O 0 0 0 0 0 0
6474 4.6567 -1.7539 2.7039 H 0 0 0 0 0 0
6475 2.7895 -1.6726 3.3391 C 0 0 0 0 0 0
6476 2.1214 -2.1229 2.0408 C 0 0 0 0 0 0
6477 0.7556 -2.4587 2.2675 O 0 0 0 0 0 0
6478 2.0406 -1.0523 0.9644 C 0 0 0 0 0 0
6479 3.3618 -0.8646 0.4520 O 0 0 0 0 0 0
6480 1.0444 -1.7229 0.0372 C 0 0 0 0 0 0
6481 1.6049 -2.8607 -0.6263 O 0 0 0 0 0 0
6482 1.7456 -3.5711 0.0148 H 0 0 0 0 0 0
6483 0.0152 -2.1737 1.0804 C 0 0 0 0 0 0
6484 3.5961 0.3344 -0.2297 C 0 0 0 0 0 0
6485 5.1088 0.5765 -0.3225 C 0 0 0 0 0 0
6486 5.7213 0.5031 1.0302 N 0 3 0 0 0 0
6487 6.7065 0.3037 0.9428 H 0 0 0 0 0 0
6488 5.5977 1.3856 1.5042 H 0 0 0 0 0 0
6489 5.2752 -0.2298 1.5618 H 0 0 0 0 0 0
6490 5.4060 1.9148 -1.0065 C 0 0 0 0 0 0
6491 5.0869 1.8260 -2.3889 O 0 0 0 0 0 0
6492 5.4886 1.0295 -2.7619 H 0 0 0 0 0 0
6493 4.6050 3.0528 -0.3664 C 0 0 0 0 0 0
6494 5.0740 3.3062 0.9519 O 0 0 0 0 0 0
6495 5.9414 3.7322 0.9093 H 0 0 0 0 0 0
6496 3.1252 2.6817 -0.3302 C 0 0 0 0 0 0
6497 2.9528 1.4430 0.3853 O 0 0 0 0 0 0
6498 2.2598 3.7343 0.3400 C 0 0 0 0 0 0
6499 2.1068 4.9416 -0.5021 N 0 3 0 0 0 0
6500 1.5870 5.6417 0.0051 H 0 0 0 0 0 0
6501 3.0181 5.3050 -0.7374 H 0 0 0 0 0 0
6502 1.6115 4.7007 -1.3475 H 0 0 0 0 0 0
6503 -5.1779 -2.1580 5.4079 C 0 0 0 0 0 0
6504 -2.8269 -2.6651 2.5896 C 0 0 0 0 0 0
6505 -2.7523 -4.1892 2.5394 C 0 0 0 0 0 0
6506 -2.2464 -4.6350 1.2193 N 0 3 0 0 0 0
6507 -1.2780 -4.3675 1.1219 H 0 0 0 0 0 0
6508 -2.3266 -5.6380 1.1497 H 0 0 0 0 0 0
6509 -2.7902 -4.2026 0.4870 H 0 0 0 0 0 0
6510 -4.1306 -4.7902 2.7805 C 0 0 0 0 0 0
6511 -4.0343 -6.2060 2.8087 O 0 0 0 0 0 0
6512 -3.4780 -6.4768 3.5522 H 0 0 0 0 0 0
6513 -4.6881 -4.2751 4.1055 C 0 0 0 0 0 0
6514 -6.0033 -4.7771 4.3049 O 0 0 0 0 0 0
6515 -5.9797 -5.7435 4.3250 H 0 0 0 0 0 0
6516 -4.3158 -2.5969 6.5292 N 0 3 0 0 0 0
6517 -4.8882 -3.0045 7.2542 H 0 0 0 0 0 0
6518 -3.6551 -3.2830 6.1965 H 0 0 0 0 0 0
6519 -3.8178 -1.8025 6.9008 H 0 0 0 0 0 0
6520 -4.7171 -2.7480 4.0865 C 0 0 0 0 0 0
6521 -3.3975 -2.2302 3.8210 O 0 0 0 0 0 0
6522 -2.6528 1.1590 -0.9743 C 0 0 0 0 0 0
6523 -2.3680 2.5526 -1.3869 N 0 3 0 0 0 0
6524 -2.9455 2.7938 -2.1782 H 0 0 0 0 0 0
6525 -2.5692 3.1782 -0.6207 H 0 0 0 0 0 0
6526 -1.3956 2.6358 -1.6422 H 0 0 0 0 0 0
6527 -4.0222 1.0821 -0.3088 C 0 0 0 0 0 0
6528 -4.3276 -0.3453 0.1229 C 0 0 0 0 0 0
6529 -5.6433 -0.3508 0.7467 N 0 3 0 0 0 0
6530 -5.6652 -1.0437 1.4795 H 0 0 0 0 0 0
6531 -5.8339 0.5598 1.1383 H 0 0 0 0 0 0
6532 -6.3425 -0.5717 0.0539 H 0 0 0 0 0 0
6533 -3.2595 -0.8299 1.1004 C 0 0 0 0 0 0
6534 -3.5401 -2.1908 1.4821 O 0 0 0 0 0 0
6535 -1.8647 -0.7557 0.4637 C 0 0 0 0 0 0
6536 -0.8732 -1.1190 1.4432 O 0 0 0 0 0 0
6537 -1.5551 0.6515 -0.0406 C 0 0 0 0 0 0
6538 -0.3122 0.6455 -0.7304 O 0 0 0 0 0 0
6539 0.4098 0.5490 -0.0942 H 0 0 0 0 0 0
6540 1 2 1 0 0 0
6541 1 3 1 0 0 0
6542 3 4 1 0 0 0
6543 4 6 1 0 0 0
6544 4 5 1 0 0 0
6545 5 11 1 0 0 0
6546 6 8 1 0 0 0
6547 6 7 1 0 0 0
6548 7 12 1 0 0 0
6549 8 11 1 0 0 0
6550 8 9 1 0 0 0
6551 9 10 1 0 0 0
6552 11 64 1 0 0 0
6553 12 13 1 0 0 0
6554 12 25 1 0 0 0
6555 13 18 1 0 0 0
6556 13 14 1 0 0 0
6557 14 17 1 0 0 0
6558 14 16 1 0 0 0
6559 14 15 1 0 0 0
6560 18 21 1 0 0 0
6561 18 19 1 0 0 0
6562 19 20 1 0 0 0
6563 21 24 1 0 0 0
6564 21 22 1 0 0 0
6565 22 23 1 0 0 0
6566 24 26 1 0 0 0
6567 24 25 1 0 0 0
6568 26 27 1 0 0 0
6569 27 30 1 0 0 0
6570 27 29 1 0 0 0
6571 27 28 1 0 0 0
6572 31 48 1 0 0 0
6573 31 44 1 0 0 0
6574 32 33 1 0 0 0
6575 32 49 1 0 0 0
6576 32 62 1 0 0 0
6577 33 38 1 0 0 0
6578 33 34 1 0 0 0
6579 34 37 1 0 0 0
6580 34 36 1 0 0 0
6581 34 35 1 0 0 0
6582 38 41 1 0 0 0
6583 38 39 1 0 0 0
6584 39 40 1 0 0 0
6585 41 48 1 0 0 0
6586 41 42 1 0 0 0
6587 42 43 1 0 0 0
6588 44 47 1 0 0 0
6589 44 46 1 0 0 0
6590 44 45 1 0 0 0
6591 48 49 1 0 0 0
6592 50 55 1 0 0 0
6593 50 65 1 0 0 0
6594 50 51 1 0 0 0
6595 51 54 1 0 0 0
6596 51 53 1 0 0 0
6597 51 52 1 0 0 0
6598 55 56 1 0 0 0
6599 56 61 1 0 0 0
6600 56 57 1 0 0 0
6601 57 60 1 0 0 0
6602 57 59 1 0 0 0
6603 57 58 1 0 0 0
6604 61 63 1 0 0 0
6605 61 62 1 0 0 0
6606 63 65 1 0 0 0
6607 63 64 1 0 0 0
6608 65 66 1 0 0 0
6609 66 67 1 0 0 0
6610 M END
6611 > <CHROM.0>
6612 177.48360410
6613
6614 > <CHROM.1>
6615 -58.92421690,-169.74018941,-160.68526292,162.49558207,69.77004098,-172.16479339
6616 158.17870060,-49.32409529,71.81207972,72.32324116,-175.69610703,57.83133588
6617 -126.16991854,-156.52277091,68.08787189,63.21695311,60.13899504,-72.00654516
6618 -146.96049170,-166.31923902,125.33534390,165.45729776,-0.26086998,-0.77489943
6619 1.25958481,-0.62473689,-0.00584120,2.56632509
6620
6621 > <Name>
6622 1NEM.B
6623
6624 > <RI>
6625 3.89357e+07
6626
6627 > <Rbt.Current_Directory>
6628 /tmp/tmpkSNM9f/job_working_directory/000/8/working
6629
6630 > <Rbt.Executable>
6631 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
6632
6633 > <Rbt.Library>
6634 libRbt.so (2013.1, Build901 2013/11/27)
6635
6636 > <Rbt.Parameter_File>
6637 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
6638
6639 > <Rbt.Receptor>
6640 new.prm
6641
6642 > <SCORE>
6643 -28.8264
6644
6645 > <SCORE.INTER>
6646 -33.6216
6647
6648 > <SCORE.INTER.CONST>
6649 1
6650
6651 > <SCORE.INTER.POLAR>
6652 -7.23671
6653
6654 > <SCORE.INTER.REPUL>
6655 1.06362
6656
6657 > <SCORE.INTER.ROT>
6658 9
6659
6660 > <SCORE.INTER.VDW>
6661 -28.7349
6662
6663 > <SCORE.INTER.norm>
6664 -0.800514
6665
6666 > <SCORE.INTRA>
6667 4.95656
6668
6669 > <SCORE.INTRA.DIHEDRAL>
6670 2.8655
6671
6672 > <SCORE.INTRA.DIHEDRAL.0>
6673 22.4324
6674
6675 > <SCORE.INTRA.POLAR>
6676 -0.0537682
6677
6678 > <SCORE.INTRA.POLAR.0>
6679 -1.83749
6680
6681 > <SCORE.INTRA.REPUL>
6682 0
6683
6684 > <SCORE.INTRA.REPUL.0>
6685 0
6686
6687 > <SCORE.INTRA.VDW>
6688 3.70662
6689
6690 > <SCORE.INTRA.VDW.0>
6691 -7.61953
6692
6693 > <SCORE.INTRA.norm>
6694 0.118013
6695
6696 > <SCORE.RESTR>
6697 0
6698
6699 > <SCORE.RESTR.CAVITY>
6700 0
6701
6702 > <SCORE.RESTR.norm>
6703 0
6704
6705 > <SCORE.SYSTEM>
6706 -0.161423
6707
6708 > <SCORE.SYSTEM.CONST>
6709 0
6710
6711 > <SCORE.SYSTEM.DIHEDRAL>
6712 0.16613
6713
6714 > <SCORE.SYSTEM.VDW>
6715 -0.244488
6716
6717 > <SCORE.SYSTEM.norm>
6718 -0.0038434
6719
6720 > <SCORE.heavy>
6721 42
6722
6723 > <SCORE.norm>
6724 -0.686344
6725
6726 $$$$
6727 1NEM.B
6728 rDOCK(R) 3D
6729 libRbt.so/2013.1/901 2013/11/27
6730 67 70 0 0 0 0 0 0 0 0999 V2000
6731 -4.5314 1.7270 2.5764 O 0 0 0 0 0 0
6732 -5.1319 0.9788 2.6946 H 0 0 0 0 0 0
6733 -4.3315 1.9611 1.1809 C 0 0 0 0 0 0
6734 -3.9980 0.6892 0.4026 C 0 0 0 0 0 0
6735 -2.7370 0.8134 -0.2485 O 0 0 0 0 0 0
6736 -3.8230 -0.5529 1.2618 C 0 0 0 0 0 0
6737 -5.1206 -0.9373 1.7219 O 0 0 0 0 0 0
6738 -3.1725 -1.4615 0.2356 C 0 0 0 0 0 0
6739 -4.0871 -1.8586 -0.7915 O 0 0 0 0 0 0
6740 -3.6311 -2.4272 -1.4274 H 0 0 0 0 0 0
6741 -2.1382 -0.4803 -0.3286 C 0 0 0 0 0 0
6742 -5.2581 -2.2628 2.1480 C 0 0 0 0 0 0
6743 -6.7285 -2.5328 2.4951 C 0 0 0 0 0 0
6744 -7.2192 -1.5168 3.4632 N 0 3 0 0 0 0
6745 -8.1860 -1.7024 3.6843 H 0 0 0 0 0 0
6746 -6.6670 -1.5612 4.3069 H 0 0 0 0 0 0
6747 -7.1374 -0.5970 3.0556 H 0 0 0 0 0 0
6748 -6.9101 -3.9574 3.0288 C 0 0 0 0 0 0
6749 -6.7329 -4.8901 1.9709 O 0 0 0 0 0 0
6750 -6.8602 -5.7875 2.3076 H 0 0 0 0 0 0
6751 -5.9126 -4.2584 4.1517 C 0 0 0 0 0 0
6752 -6.2223 -3.4891 5.3068 O 0 0 0 0 0 0
6753 -5.7036 -3.8108 6.0571 H 0 0 0 0 0 0
6754 -4.4967 -3.9413 3.6791 C 0 0 0 0 0 0
6755 -4.4225 -2.5656 3.2575 O 0 0 0 0 0 0
6756 -3.4440 -4.1603 4.7515 C 0 0 0 0 0 0
6757 -2.0900 -4.3111 4.1738 N 0 3 0 0 0 0
6758 -1.4089 -4.3431 4.9172 H 0 0 0 0 0 0
6759 -2.0454 -5.1665 3.6407 H 0 0 0 0 0 0
6760 -1.8934 -3.5271 3.5700 H 0 0 0 0 0 0
6761 2.1771 3.1967 1.0170 C 0 0 0 0 0 0
6762 0.4916 0.8898 -1.3418 C 0 0 0 0 0 0
6763 0.7237 1.6060 -2.6700 C 0 0 0 0 0 0
6764 0.5495 0.6618 -3.7995 N 0 3 0 0 0 0
6765 0.4072 1.1809 -4.6534 H 0 0 0 0 0 0
6766 1.3742 0.0880 -3.8884 H 0 0 0 0 0 0
6767 -0.2523 0.0736 -3.6257 H 0 0 0 0 0 0
6768 2.1297 2.1895 -2.7129 C 0 0 0 0 0 0
6769 2.3062 2.9180 -3.9181 O 0 0 0 0 0 0
6770 1.6007 3.5739 -4.0049 H 0 0 0 0 0 0
6771 2.3394 3.1060 -1.5095 C 0 0 0 0 0 0
6772 3.6724 3.6005 -1.5045 O 0 0 0 0 0 0
6773 3.8207 4.1351 -2.2965 H 0 0 0 0 0 0
6774 3.5624 3.6728 1.2340 N 0 3 0 0 0 0
6775 3.9369 4.0260 0.3655 H 0 0 0 0 0 0
6776 3.5605 4.4092 1.9238 H 0 0 0 0 0 0
6777 4.1333 2.9079 1.5599 H 0 0 0 0 0 0
6778 2.0746 2.3261 -0.2232 C 0 0 0 0 0 0
6779 0.7458 1.7663 -0.2472 O 0 0 0 0 0 0
6780 1.1044 -3.3160 1.6664 C 0 0 0 0 0 0
6781 1.1755 -3.9931 2.9816 N 0 3 0 0 0 0
6782 0.7313 -3.4173 3.6809 H 0 0 0 0 0 0
6783 0.7016 -4.8828 2.9281 H 0 0 0 0 0 0
6784 2.1415 -4.1414 3.2318 H 0 0 0 0 0 0
6785 2.4604 -2.7134 1.3166 C 0 0 0 0 0 0
6786 2.4017 -2.0115 -0.0329 C 0 0 0 0 0 0
6787 3.7218 -1.4619 -0.3075 N 0 3 0 0 0 0
6788 3.9123 -1.5225 -1.2963 H 0 0 0 0 0 0
6789 3.7511 -0.4955 -0.0174 H 0 0 0 0 0 0
6790 4.4167 -1.9867 0.2017 H 0 0 0 0 0 0
6791 1.3487 -0.9065 0.0041 C 0 0 0 0 0 0
6792 1.2795 -0.2661 -1.2849 O 0 0 0 0 0 0
6793 -0.0292 -1.4793 0.3639 C 0 0 0 0 0 0
6794 -0.9753 -0.4008 0.4927 O 0 0 0 0 0 0
6795 0.0123 -2.2477 1.6824 C 0 0 0 0 0 0
6796 -1.2483 -2.8628 1.9128 O 0 0 0 0 0 0
6797 -1.9068 -2.1839 2.1149 H 0 0 0 0 0 0
6798 1 2 1 0 0 0
6799 1 3 1 0 0 0
6800 3 4 1 0 0 0
6801 4 6 1 0 0 0
6802 4 5 1 0 0 0
6803 5 11 1 0 0 0
6804 6 8 1 0 0 0
6805 6 7 1 0 0 0
6806 7 12 1 0 0 0
6807 8 11 1 0 0 0
6808 8 9 1 0 0 0
6809 9 10 1 0 0 0
6810 11 64 1 0 0 0
6811 12 13 1 0 0 0
6812 12 25 1 0 0 0
6813 13 18 1 0 0 0
6814 13 14 1 0 0 0
6815 14 17 1 0 0 0
6816 14 16 1 0 0 0
6817 14 15 1 0 0 0
6818 18 21 1 0 0 0
6819 18 19 1 0 0 0
6820 19 20 1 0 0 0
6821 21 24 1 0 0 0
6822 21 22 1 0 0 0
6823 22 23 1 0 0 0
6824 24 26 1 0 0 0
6825 24 25 1 0 0 0
6826 26 27 1 0 0 0
6827 27 30 1 0 0 0
6828 27 29 1 0 0 0
6829 27 28 1 0 0 0
6830 31 48 1 0 0 0
6831 31 44 1 0 0 0
6832 32 33 1 0 0 0
6833 32 49 1 0 0 0
6834 32 62 1 0 0 0
6835 33 38 1 0 0 0
6836 33 34 1 0 0 0
6837 34 37 1 0 0 0
6838 34 36 1 0 0 0
6839 34 35 1 0 0 0
6840 38 41 1 0 0 0
6841 38 39 1 0 0 0
6842 39 40 1 0 0 0
6843 41 48 1 0 0 0
6844 41 42 1 0 0 0
6845 42 43 1 0 0 0
6846 44 47 1 0 0 0
6847 44 46 1 0 0 0
6848 44 45 1 0 0 0
6849 48 49 1 0 0 0
6850 50 55 1 0 0 0
6851 50 65 1 0 0 0
6852 50 51 1 0 0 0
6853 51 54 1 0 0 0
6854 51 53 1 0 0 0
6855 51 52 1 0 0 0
6856 55 56 1 0 0 0
6857 56 61 1 0 0 0
6858 56 57 1 0 0 0
6859 57 60 1 0 0 0
6860 57 59 1 0 0 0
6861 57 58 1 0 0 0
6862 61 63 1 0 0 0
6863 61 62 1 0 0 0
6864 63 65 1 0 0 0
6865 63 64 1 0 0 0
6866 65 66 1 0 0 0
6867 66 67 1 0 0 0
6868 M END
6869 > <CHROM.0>
6870 65.05647098
6871
6872 > <CHROM.1>
6873 -48.33561985,-121.20797330,159.72711028,-175.37851442,179.41344029,-167.07142872
6874 179.95615906,-179.21221109,168.86034894,160.07332363,173.25754247,-66.42651925
6875 46.89458278,169.03649683,161.82321948,53.93287258,62.75042449,103.77983558
6876 144.63356031,-171.29596650,123.85120072,167.73963994,-1.45375317,-0.79438567
6877 0.90500825,2.44958691,-0.14583894,2.56321752
6878
6879 > <Name>
6880 1NEM.B
6881
6882 > <RI>
6883 3.89357e+07
6884
6885 > <Rbt.Current_Directory>
6886 /tmp/tmpkSNM9f/job_working_directory/000/8/working
6887
6888 > <Rbt.Executable>
6889 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
6890
6891 > <Rbt.Library>
6892 libRbt.so (2013.1, Build901 2013/11/27)
6893
6894 > <Rbt.Parameter_File>
6895 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
6896
6897 > <Rbt.Receptor>
6898 new.prm
6899
6900 > <SCORE>
6901 -28.5806
6902
6903 > <SCORE.INTER>
6904 -32.5209
6905
6906 > <SCORE.INTER.CONST>
6907 1
6908
6909 > <SCORE.INTER.POLAR>
6910 -6.56925
6911
6912 > <SCORE.INTER.REPUL>
6913 0.970934
6914
6915 > <SCORE.INTER.ROT>
6916 9
6917
6918 > <SCORE.INTER.VDW>
6919 -29.4402
6920
6921 > <SCORE.INTER.norm>
6922 -0.774308
6923
6924 > <SCORE.INTRA>
6925 3.60033
6926
6927 > <SCORE.INTRA.DIHEDRAL>
6928 4.56158
6929
6930 > <SCORE.INTRA.DIHEDRAL.0>
6931 22.4324
6932
6933 > <SCORE.INTRA.POLAR>
6934 -1.07498
6935
6936 > <SCORE.INTRA.POLAR.0>
6937 -1.83749
6938
6939 > <SCORE.INTRA.REPUL>
6940 0.132491
6941
6942 > <SCORE.INTRA.REPUL.0>
6943 0
6944
6945 > <SCORE.INTRA.VDW>
6946 4.31201
6947
6948 > <SCORE.INTRA.VDW.0>
6949 -7.61953
6950
6951 > <SCORE.INTRA.norm>
6952 0.0857221
6953
6954 > <SCORE.RESTR>
6955 0.160507
6956
6957 > <SCORE.RESTR.CAVITY>
6958 0.160507
6959
6960 > <SCORE.RESTR.norm>
6961 0.0038216
6962
6963 > <SCORE.SYSTEM>
6964 0.179469
6965
6966 > <SCORE.SYSTEM.CONST>
6967 0
6968
6969 > <SCORE.SYSTEM.DIHEDRAL>
6970 0.256801
6971
6972 > <SCORE.SYSTEM.VDW>
6973 0.0510685
6974
6975 > <SCORE.SYSTEM.norm>
6976 0.00427308
6977
6978 > <SCORE.heavy>
6979 42
6980
6981 > <SCORE.norm>
6982 -0.680492
6983
6984 $$$$
6985 1NEM.B
6986 rDOCK(R) 3D
6987 libRbt.so/2013.1/901 2013/11/27
6988 67 70 0 0 0 0 0 0 0 0999 V2000
6989 -4.8620 0.6906 2.5274 O 0 0 0 0 0 0
6990 -5.2750 1.2076 1.8228 H 0 0 0 0 0 0
6991 -5.0897 -0.7006 2.2931 C 0 0 0 0 0 0
6992 -4.1879 -1.2793 1.2038 C 0 0 0 0 0 0
6993 -3.6068 -0.2375 0.4251 O 0 0 0 0 0 0
6994 -2.9780 -2.0414 1.7205 C 0 0 0 0 0 0
6995 -3.4530 -3.2766 2.2608 O 0 0 0 0 0 0
6996 -2.1838 -2.1281 0.4307 C 0 0 0 0 0 0
6997 -2.7894 -3.0122 -0.5184 O 0 0 0 0 0 0
6998 -2.2603 -3.0280 -1.3280 H 0 0 0 0 0 0
6999 -2.3277 -0.6744 -0.0350 C 0 0 0 0 0 0
7000 -4.1731 -3.1920 3.4573 C 0 0 0 0 0 0
7001 -3.1916 -3.0761 4.6314 C 0 0 0 0 0 0
7002 -2.2023 -4.1847 4.5809 N 0 3 0 0 0 0
7003 -2.6522 -5.0491 4.8421 H 0 0 0 0 0 0
7004 -1.8355 -4.2663 3.6441 H 0 0 0 0 0 0
7005 -1.4472 -3.9908 5.2221 H 0 0 0 0 0 0
7006 -3.9408 -3.0466 5.9676 C 0 0 0 0 0 0
7007 -4.6300 -1.8106 6.1015 O 0 0 0 0 0 0
7008 -5.3427 -1.7665 5.4495 H 0 0 0 0 0 0
7009 -4.9384 -4.2046 6.0678 C 0 0 0 0 0 0
7010 -4.2482 -5.4441 6.1655 O 0 0 0 0 0 0
7011 -3.6851 -5.4385 6.9519 H 0 0 0 0 0 0
7012 -5.8450 -4.2089 4.8402 C 0 0 0 0 0 0
7013 -5.0442 -4.2996 3.6459 O 0 0 0 0 0 0
7014 -6.8341 -5.3611 4.8299 C 0 0 0 0 0 0
7015 -7.6624 -5.3670 3.6036 N 0 3 0 0 0 0
7016 -8.2379 -6.1954 3.5906 H 0 0 0 0 0 0
7017 -8.2521 -4.5484 3.5923 H 0 0 0 0 0 0
7018 -7.0620 -5.3610 2.7928 H 0 0 0 0 0 0
7019 5.6519 0.4586 0.8962 C 0 0 0 0 0 0
7020 2.3703 -1.2605 0.8376 C 0 0 0 0 0 0
7021 2.3524 -1.9073 2.2205 C 0 0 0 0 0 0
7022 0.9645 -2.2586 2.6048 N 0 3 0 0 0 0
7023 0.5188 -2.7505 1.8443 H 0 0 0 0 0 0
7024 0.9811 -2.8485 3.4227 H 0 0 0 0 0 0
7025 0.4482 -1.4155 2.8087 H 0 0 0 0 0 0
7026 2.9355 -0.9527 3.2539 C 0 0 0 0 0 0
7027 2.9850 -1.5935 4.5194 O 0 0 0 0 0 0
7028 3.5386 -2.3843 4.4591 H 0 0 0 0 0 0
7029 4.3383 -0.5293 2.8242 C 0 0 0 0 0 0
7030 4.8627 0.4157 3.7480 O 0 0 0 0 0 0
7031 4.2062 1.1072 3.9092 H 0 0 0 0 0 0
7032 6.3251 1.4519 1.7639 N 0 3 0 0 0 0
7033 7.2986 1.5199 1.5051 H 0 0 0 0 0 0
7034 5.8831 2.3517 1.6503 H 0 0 0 0 0 0
7035 6.2529 1.1606 2.7268 H 0 0 0 0 0 0
7036 4.2780 0.0922 1.4301 C 0 0 0 0 0 0
7037 3.6880 -0.8368 0.4981 O 0 0 0 0 0 0
7038 -0.1792 1.7682 -2.5914 C 0 0 0 0 0 0
7039 -0.8608 1.9846 -3.8883 N 0 3 0 0 0 0
7040 -1.2293 1.1079 -4.2251 H 0 0 0 0 0 0
7041 -1.6168 2.6421 -3.7656 H 0 0 0 0 0 0
7042 -0.2014 2.3517 -4.5578 H 0 0 0 0 0 0
7043 1.0326 0.8635 -2.7842 C 0 0 0 0 0 0
7044 1.7424 0.6304 -1.4579 C 0 0 0 0 0 0
7045 2.8855 -0.2356 -1.7100 N 0 3 0 0 0 0
7046 3.3395 0.0472 -2.5654 H 0 0 0 0 0 0
7047 3.5378 -0.1640 -0.9430 H 0 0 0 0 0 0
7048 2.5712 -1.1903 -1.7957 H 0 0 0 0 0 0
7049 0.7803 -0.0138 -0.4625 C 0 0 0 0 0 0
7050 1.4512 -0.2051 0.7983 O 0 0 0 0 0 0
7051 -0.4579 0.8688 -0.2529 C 0 0 0 0 0 0
7052 -1.3900 0.1865 0.6075 O 0 0 0 0 0 0
7053 -1.1551 1.1763 -1.5759 C 0 0 0 0 0 0
7054 -2.2176 2.0931 -1.3503 O 0 0 0 0 0 0
7055 -2.7471 2.1782 -2.1551 H 0 0 0 0 0 0
7056 1 2 1 0 0 0
7057 1 3 1 0 0 0
7058 3 4 1 0 0 0
7059 4 6 1 0 0 0
7060 4 5 1 0 0 0
7061 5 11 1 0 0 0
7062 6 8 1 0 0 0
7063 6 7 1 0 0 0
7064 7 12 1 0 0 0
7065 8 11 1 0 0 0
7066 8 9 1 0 0 0
7067 9 10 1 0 0 0
7068 11 64 1 0 0 0
7069 12 13 1 0 0 0
7070 12 25 1 0 0 0
7071 13 18 1 0 0 0
7072 13 14 1 0 0 0
7073 14 17 1 0 0 0
7074 14 16 1 0 0 0
7075 14 15 1 0 0 0
7076 18 21 1 0 0 0
7077 18 19 1 0 0 0
7078 19 20 1 0 0 0
7079 21 24 1 0 0 0
7080 21 22 1 0 0 0
7081 22 23 1 0 0 0
7082 24 26 1 0 0 0
7083 24 25 1 0 0 0
7084 26 27 1 0 0 0
7085 27 30 1 0 0 0
7086 27 29 1 0 0 0
7087 27 28 1 0 0 0
7088 31 48 1 0 0 0
7089 31 44 1 0 0 0
7090 32 33 1 0 0 0
7091 32 49 1 0 0 0
7092 32 62 1 0 0 0
7093 33 38 1 0 0 0
7094 33 34 1 0 0 0
7095 34 37 1 0 0 0
7096 34 36 1 0 0 0
7097 34 35 1 0 0 0
7098 38 41 1 0 0 0
7099 38 39 1 0 0 0
7100 39 40 1 0 0 0
7101 41 48 1 0 0 0
7102 41 42 1 0 0 0
7103 42 43 1 0 0 0
7104 44 47 1 0 0 0
7105 44 46 1 0 0 0
7106 44 45 1 0 0 0
7107 48 49 1 0 0 0
7108 50 55 1 0 0 0
7109 50 65 1 0 0 0
7110 50 51 1 0 0 0
7111 51 54 1 0 0 0
7112 51 53 1 0 0 0
7113 51 52 1 0 0 0
7114 55 56 1 0 0 0
7115 56 61 1 0 0 0
7116 56 57 1 0 0 0
7117 57 60 1 0 0 0
7118 57 59 1 0 0 0
7119 57 58 1 0 0 0
7120 61 63 1 0 0 0
7121 61 62 1 0 0 0
7122 63 65 1 0 0 0
7123 63 64 1 0 0 0
7124 65 66 1 0 0 0
7125 66 67 1 0 0 0
7126 M END
7127 > <CHROM.0>
7128 58.27085947
7129
7130 > <CHROM.1>
7131 76.98957942,-16.41228529,-70.87505370,-80.87219955,179.15450751,-126.28188022
7132 -72.50253377,67.56768115,59.69530864,-177.81905235,174.30113945,-60.69543121
7133 167.50767761,-145.24974068,48.48490245,59.74343453,-48.65530299,64.48991489
7134 41.32399662,-74.97499685,-88.32819595,66.89651783,-1.00023382,-1.30743065
7135 1.77887265,2.54822197,0.18180433,2.11033866
7136
7137 > <Name>
7138 1NEM.B
7139
7140 > <RI>
7141 3.89357e+07
7142
7143 > <Rbt.Current_Directory>
7144 /tmp/tmpkSNM9f/job_working_directory/000/8/working
7145
7146 > <Rbt.Executable>
7147 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
7148
7149 > <Rbt.Library>
7150 libRbt.so (2013.1, Build901 2013/11/27)
7151
7152 > <Rbt.Parameter_File>
7153 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
7154
7155 > <Rbt.Receptor>
7156 new.prm
7157
7158 > <SCORE>
7159 -27.574
7160
7161 > <SCORE.INTER>
7162 -37.6117
7163
7164 > <SCORE.INTER.CONST>
7165 1
7166
7167 > <SCORE.INTER.POLAR>
7168 -7.92127
7169
7170 > <SCORE.INTER.REPUL>
7171 0.429472
7172
7173 > <SCORE.INTER.ROT>
7174 9
7175
7176 > <SCORE.INTER.VDW>
7177 -27.2267
7178
7179 > <SCORE.INTER.norm>
7180 -0.895517
7181
7182 > <SCORE.INTRA>
7183 9.96246
7184
7185 > <SCORE.INTRA.DIHEDRAL>
7186 5.39751
7187
7188 > <SCORE.INTRA.DIHEDRAL.0>
7189 22.4324
7190
7191 > <SCORE.INTRA.POLAR>
7192 0.0438857
7193
7194 > <SCORE.INTRA.POLAR.0>
7195 -1.83749
7196
7197 > <SCORE.INTRA.REPUL>
7198 0
7199
7200 > <SCORE.INTRA.REPUL.0>
7201 0
7202
7203 > <SCORE.INTRA.VDW>
7204 7.1145
7205
7206 > <SCORE.INTRA.VDW.0>
7207 -7.61953
7208
7209 > <SCORE.INTRA.norm>
7210 0.237202
7211
7212 > <SCORE.RESTR>
7213 0.0469868
7214
7215 > <SCORE.RESTR.CAVITY>
7216 0.0469868
7217
7218 > <SCORE.RESTR.norm>
7219 0.00111873
7220
7221 > <SCORE.SYSTEM>
7222 0.0283081
7223
7224 > <SCORE.SYSTEM.CONST>
7225 0
7226
7227 > <SCORE.SYSTEM.DIHEDRAL>
7228 0.150294
7229
7230 > <SCORE.SYSTEM.POLAR>
7231 -0.0103982
7232
7233 > <SCORE.SYSTEM.VDW>
7234 -0.0114848
7235
7236 > <SCORE.SYSTEM.norm>
7237 0.000674002
7238
7239 > <SCORE.heavy>
7240 42
7241
7242 > <SCORE.norm>
7243 -0.656523
7244
7245 $$$$
7246 1NEM.B
7247 rDOCK(R) 3D
7248 libRbt.so/2013.1/901 2013/11/27
7249 67 70 0 0 0 0 0 0 0 0999 V2000
7250 4.4578 -0.3149 -0.3753 O 0 0 0 0 0 0
7251 3.7979 -0.5093 -1.0544 H 0 0 0 0 0 0
7252 3.7986 0.0771 0.8306 C 0 0 0 0 0 0
7253 3.0388 1.3959 0.6956 C 0 0 0 0 0 0
7254 1.9377 1.2535 -0.1971 O 0 0 0 0 0 0
7255 2.3840 1.8849 1.9776 C 0 0 0 0 0 0
7256 3.4279 2.3455 2.8387 O 0 0 0 0 0 0
7257 1.4744 2.9471 1.3892 C 0 0 0 0 0 0
7258 2.2068 4.0772 0.9037 O 0 0 0 0 0 0
7259 2.8696 3.7816 0.2643 H 0 0 0 0 0 0
7260 0.9013 2.1449 0.2149 C 0 0 0 0 0 0
7261 4.2552 1.3606 3.3891 C 0 0 0 0 0 0
7262 3.3910 0.3237 4.1193 C 0 0 0 0 0 0
7263 2.4987 1.0006 5.0971 N 0 3 0 0 0 0
7264 1.7196 0.3977 5.3147 H 0 0 0 0 0 0
7265 3.0147 1.2011 5.9412 H 0 0 0 0 0 0
7266 2.1566 1.8628 4.6991 H 0 0 0 0 0 0
7267 4.2659 -0.7387 4.7925 C 0 0 0 0 0 0
7268 4.8583 -1.5678 3.8013 O 0 0 0 0 0 0
7269 5.5118 -1.0581 3.3032 H 0 0 0 0 0 0
7270 5.3628 -0.0927 5.6446 C 0 0 0 0 0 0
7271 4.7931 0.5534 6.7760 O 0 0 0 0 0 0
7272 4.4219 -0.1105 7.3735 H 0 0 0 0 0 0
7273 6.1380 0.9175 4.8035 C 0 0 0 0 0 0
7274 5.2313 1.9019 4.2696 O 0 0 0 0 0 0
7275 7.2148 1.6480 5.5864 C 0 0 0 0 0 0
7276 8.0223 2.5349 4.7197 N 0 3 0 0 0 0
7277 7.4215 3.2196 4.2864 H 0 0 0 0 0 0
7278 8.7199 3.0050 5.2767 H 0 0 0 0 0 0
7279 8.4758 1.9846 4.0059 H 0 0 0 0 0 0
7280 -3.6233 -2.4131 3.7226 C 0 0 0 0 0 0
7281 -0.8241 -1.4872 1.4789 C 0 0 0 0 0 0
7282 -0.0541 -2.8038 1.4106 C 0 0 0 0 0 0
7283 0.8341 -2.8178 0.2238 N 0 3 0 0 0 0
7284 0.3020 -2.5717 -0.5979 H 0 0 0 0 0 0
7285 1.5794 -2.1509 0.3538 H 0 0 0 0 0 0
7286 1.2254 -3.7410 0.1074 H 0 0 0 0 0 0
7287 -1.0239 -3.9751 1.3285 C 0 0 0 0 0 0
7288 -0.2990 -5.1953 1.3439 O 0 0 0 0 0 0
7289 0.2953 -5.2271 0.5814 H 0 0 0 0 0 0
7290 -1.9895 -3.9228 2.5103 C 0 0 0 0 0 0
7291 -2.9419 -4.9731 2.4038 O 0 0 0 0 0 0
7292 -2.5179 -5.8154 2.6179 H 0 0 0 0 0 0
7293 -4.4477 -1.1875 3.6167 N 0 3 0 0 0 0
7294 -5.1934 -1.3398 2.9533 H 0 0 0 0 0 0
7295 -4.8405 -0.9676 4.5197 H 0 0 0 0 0 0
7296 -3.8715 -0.4209 3.3046 H 0 0 0 0 0 0
7297 -2.7083 -2.5750 2.5213 C 0 0 0 0 0 0
7298 -1.7472 -1.5007 2.5646 O 0 0 0 0 0 0
7299 -3.1793 2.2446 -1.4468 C 0 0 0 0 0 0
7300 -3.9161 3.5239 -1.5640 N 0 3 0 0 0 0
7301 -3.6336 3.9987 -2.4081 H 0 0 0 0 0 0
7302 -4.9079 3.3392 -1.5979 H 0 0 0 0 0 0
7303 -3.7097 4.1053 -0.7657 H 0 0 0 0 0 0
7304 -4.1050 1.1571 -0.9134 C 0 0 0 0 0 0
7305 -3.3599 -0.1642 -0.7855 C 0 0 0 0 0 0
7306 -4.2956 -1.1563 -0.2753 N 0 3 0 0 0 0
7307 -5.0353 -1.2975 -0.9465 H 0 0 0 0 0 0
7308 -3.8108 -2.0279 -0.1200 H 0 0 0 0 0 0
7309 -4.6887 -0.8309 0.5949 H 0 0 0 0 0 0
7310 -2.1722 0.0010 0.1597 C 0 0 0 0 0 0
7311 -1.4562 -1.2459 0.2532 O 0 0 0 0 0 0
7312 -1.2238 1.0977 -0.3441 C 0 0 0 0 0 0
7313 -0.1733 1.3000 0.6204 O 0 0 0 0 0 0
7314 -1.9575 2.4211 -0.5466 C 0 0 0 0 0 0
7315 -1.0733 3.3694 -1.1290 O 0 0 0 0 0 0
7316 -0.7080 3.0094 -1.9489 H 0 0 0 0 0 0
7317 1 2 1 0 0 0
7318 1 3 1 0 0 0
7319 3 4 1 0 0 0
7320 4 6 1 0 0 0
7321 4 5 1 0 0 0
7322 5 11 1 0 0 0
7323 6 8 1 0 0 0
7324 6 7 1 0 0 0
7325 7 12 1 0 0 0
7326 8 11 1 0 0 0
7327 8 9 1 0 0 0
7328 9 10 1 0 0 0
7329 11 64 1 0 0 0
7330 12 13 1 0 0 0
7331 12 25 1 0 0 0
7332 13 18 1 0 0 0
7333 13 14 1 0 0 0
7334 14 17 1 0 0 0
7335 14 16 1 0 0 0
7336 14 15 1 0 0 0
7337 18 21 1 0 0 0
7338 18 19 1 0 0 0
7339 19 20 1 0 0 0
7340 21 24 1 0 0 0
7341 21 22 1 0 0 0
7342 22 23 1 0 0 0
7343 24 26 1 0 0 0
7344 24 25 1 0 0 0
7345 26 27 1 0 0 0
7346 27 30 1 0 0 0
7347 27 29 1 0 0 0
7348 27 28 1 0 0 0
7349 31 48 1 0 0 0
7350 31 44 1 0 0 0
7351 32 33 1 0 0 0
7352 32 49 1 0 0 0
7353 32 62 1 0 0 0
7354 33 38 1 0 0 0
7355 33 34 1 0 0 0
7356 34 37 1 0 0 0
7357 34 36 1 0 0 0
7358 34 35 1 0 0 0
7359 38 41 1 0 0 0
7360 38 39 1 0 0 0
7361 39 40 1 0 0 0
7362 41 48 1 0 0 0
7363 41 42 1 0 0 0
7364 42 43 1 0 0 0
7365 44 47 1 0 0 0
7366 44 46 1 0 0 0
7367 44 45 1 0 0 0
7368 48 49 1 0 0 0
7369 50 55 1 0 0 0
7370 50 65 1 0 0 0
7371 50 51 1 0 0 0
7372 51 54 1 0 0 0
7373 51 53 1 0 0 0
7374 51 52 1 0 0 0
7375 55 56 1 0 0 0
7376 56 61 1 0 0 0
7377 56 57 1 0 0 0
7378 57 60 1 0 0 0
7379 57 59 1 0 0 0
7380 57 58 1 0 0 0
7381 61 63 1 0 0 0
7382 61 62 1 0 0 0
7383 63 65 1 0 0 0
7384 63 64 1 0 0 0
7385 65 66 1 0 0 0
7386 66 67 1 0 0 0
7387 M END
7388 > <CHROM.0>
7389 64.45486790
7390
7391 > <CHROM.1>
7392 -65.60180941,66.87432647,-70.86519840,-54.80659755,55.51469508,-98.88277945
7393 159.02626159,69.02223906,67.63444179,175.18371567,59.66887346,-172.10045589
7394 75.93060111,-177.29340760,-51.12803525,-60.64596175,73.67383772,-140.58757820
7395 63.85996036,-149.21405946,171.03883186,-66.69250628,0.82101357,0.07704487
7396 1.86923727,-0.01858952,-0.47211932,-0.51933554
7397
7398 > <Name>
7399 1NEM.B
7400
7401 > <RI>
7402 3.89357e+07
7403
7404 > <Rbt.Current_Directory>
7405 /tmp/tmpkSNM9f/job_working_directory/000/8/working
7406
7407 > <Rbt.Executable>
7408 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
7409
7410 > <Rbt.Library>
7411 libRbt.so (2013.1, Build901 2013/11/27)
7412
7413 > <Rbt.Parameter_File>
7414 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
7415
7416 > <Rbt.Receptor>
7417 new.prm
7418
7419 > <SCORE>
7420 -27.5012
7421
7422 > <SCORE.INTER>
7423 -35.2736
7424
7425 > <SCORE.INTER.CONST>
7426 1
7427
7428 > <SCORE.INTER.POLAR>
7429 -7.35154
7430
7431 > <SCORE.INTER.REPUL>
7432 1.27509
7433
7434 > <SCORE.INTER.ROT>
7435 9
7436
7437 > <SCORE.INTER.VDW>
7438 -31.0538
7439
7440 > <SCORE.INTER.norm>
7441 -0.839847
7442
7443 > <SCORE.INTRA>
7444 7.60339
7445
7446 > <SCORE.INTRA.DIHEDRAL>
7447 -4.60273
7448
7449 > <SCORE.INTRA.DIHEDRAL.0>
7450 22.4324
7451
7452 > <SCORE.INTRA.POLAR>
7453 1.27761
7454
7455 > <SCORE.INTRA.POLAR.0>
7456 -1.83749
7457
7458 > <SCORE.INTRA.REPUL>
7459 0
7460
7461 > <SCORE.INTRA.REPUL.0>
7462 0
7463
7464 > <SCORE.INTRA.VDW>
7465 5.56086
7466
7467 > <SCORE.INTRA.VDW.0>
7468 -7.61953
7469
7470 > <SCORE.INTRA.norm>
7471 0.181033
7472
7473 > <SCORE.RESTR>
7474 0.010848
7475
7476 > <SCORE.RESTR.CAVITY>
7477 0.010848
7478
7479 > <SCORE.RESTR.norm>
7480 0.000258286
7481
7482 > <SCORE.SYSTEM>
7483 0.158129
7484
7485 > <SCORE.SYSTEM.CONST>
7486 0
7487
7488 > <SCORE.SYSTEM.DIHEDRAL>
7489 0.229913
7490
7491 > <SCORE.SYSTEM.POLAR>
7492 -4.65291e-05
7493
7494 > <SCORE.SYSTEM.VDW>
7495 0.0433311
7496
7497 > <SCORE.SYSTEM.norm>
7498 0.00376498
7499
7500 > <SCORE.heavy>
7501 42
7502
7503 > <SCORE.norm>
7504 -0.654791
7505
7506 $$$$
7507 1NEM.B
7508 rDOCK(R) 3D
7509 libRbt.so/2013.1/901 2013/11/27
7510 67 70 0 0 0 0 0 0 0 0999 V2000
7511 5.9606 3.1305 -0.3088 O 0 0 0 0 0 0
7512 6.2085 2.3122 0.1422 H 0 0 0 0 0 0
7513 5.3760 4.0338 0.6316 C 0 0 0 0 0 0
7514 4.1881 3.4318 1.3807 C 0 0 0 0 0 0
7515 3.1251 3.1316 0.4811 O 0 0 0 0 0 0
7516 4.4689 2.0927 2.0438 C 0 0 0 0 0 0
7517 5.3074 2.3458 3.1735 O 0 0 0 0 0 0
7518 3.0421 1.6715 2.3412 C 0 0 0 0 0 0
7519 2.4474 2.4673 3.3719 O 0 0 0 0 0 0
7520 2.9787 2.4014 4.1774 H 0 0 0 0 0 0
7521 2.4087 2.0041 0.9852 C 0 0 0 0 0 0
7522 5.6885 1.2279 3.9235 C 0 0 0 0 0 0
7523 5.3158 1.4548 5.3949 C 0 0 0 0 0 0
7524 5.8829 2.7436 5.8721 N 0 3 0 0 0 0
7525 5.6778 3.4697 5.2023 H 0 0 0 0 0 0
7526 5.4730 2.9826 6.7630 H 0 0 0 0 0 0
7527 6.8828 2.6532 5.9753 H 0 0 0 0 0 0
7528 5.7763 0.2783 6.2618 C 0 0 0 0 0 0
7529 4.9780 -0.8636 5.9802 O 0 0 0 0 0 0
7530 5.2778 -1.6076 6.5201 H 0 0 0 0 0 0
7531 7.2508 -0.0506 6.0093 C 0 0 0 0 0 0
7532 8.0810 0.9949 6.4991 O 0 0 0 0 0 0
7533 8.1314 0.9416 7.4636 H 0 0 0 0 0 0
7534 7.4849 -0.2439 4.5138 C 0 0 0 0 0 0
7535 7.0752 0.9396 3.8015 O 0 0 0 0 0 0
7536 8.9367 -0.5216 4.1655 C 0 0 0 0 0 0
7537 9.1530 -0.5766 2.7027 N 0 3 0 0 0 0
7538 8.8276 0.2806 2.2821 H 0 0 0 0 0 0
7539 10.1372 -0.6913 2.5125 H 0 0 0 0 0 0
7540 8.6422 -1.3565 2.3169 H 0 0 0 0 0 0
7541 -1.7979 -4.3851 1.4983 C 0 0 0 0 0 0
7542 0.5122 -1.4929 1.6591 C 0 0 0 0 0 0
7543 1.7272 -2.1242 2.3345 C 0 0 0 0 0 0
7544 2.9351 -1.2997 2.0923 N 0 3 0 0 0 0
7545 3.7489 -1.8960 2.0596 H 0 0 0 0 0 0
7546 2.8396 -0.8131 1.2140 H 0 0 0 0 0 0
7547 3.0396 -0.6285 2.8390 H 0 0 0 0 0 0
7548 1.9582 -3.5285 1.7926 C 0 0 0 0 0 0
7549 3.0413 -4.1329 2.4826 O 0 0 0 0 0 0
7550 3.8650 -3.6843 2.2462 H 0 0 0 0 0 0
7551 0.6906 -4.3607 1.9727 C 0 0 0 0 0 0
7552 0.8750 -5.6518 1.4067 O 0 0 0 0 0 0
7553 0.9491 -5.5748 0.4457 H 0 0 0 0 0 0
7554 -1.8072 -5.7036 0.8242 N 0 3 0 0 0 0
7555 -1.1594 -6.3235 1.2884 H 0 0 0 0 0 0
7556 -2.7361 -6.0955 0.8654 H 0 0 0 0 0 0
7557 -1.5323 -5.5902 -0.1394 H 0 0 0 0 0 0
7558 -0.4803 -3.6599 1.2863 C 0 0 0 0 0 0
7559 -0.6350 -2.3249 1.8094 O 0 0 0 0 0 0
7560 -0.0966 1.9034 -2.4056 C 0 0 0 0 0 0
7561 -0.5271 3.2220 -2.9248 N 0 3 0 0 0 0
7562 0.2060 3.6142 -3.4963 H 0 0 0 0 0 0
7563 -1.3622 3.1086 -3.4803 H 0 0 0 0 0 0
7564 -0.7190 3.8414 -2.1520 H 0 0 0 0 0 0
7565 -1.2418 1.2434 -1.6460 C 0 0 0 0 0 0
7566 -0.8127 -0.1129 -1.1043 C 0 0 0 0 0 0
7567 -1.9462 -0.6885 -0.3943 N 0 3 0 0 0 0
7568 -2.6674 -0.9344 -1.0554 H 0 0 0 0 0 0
7569 -1.6480 -1.5154 0.1019 H 0 0 0 0 0 0
7570 -2.3082 -0.0144 0.2630 H 0 0 0 0 0 0
7571 0.3843 0.0576 -0.1718 C 0 0 0 0 0 0
7572 0.8018 -1.2331 0.3142 O 0 0 0 0 0 0
7573 1.5538 0.7298 -0.9044 C 0 0 0 0 0 0
7574 2.6255 0.9702 0.0275 O 0 0 0 0 0 0
7575 1.1360 2.0641 -1.5174 C 0 0 0 0 0 0
7576 2.2093 2.5892 -2.2874 O 0 0 0 0 0 0
7577 2.3415 2.0410 -3.0731 H 0 0 0 0 0 0
7578 1 2 1 0 0 0
7579 1 3 1 0 0 0
7580 3 4 1 0 0 0
7581 4 6 1 0 0 0
7582 4 5 1 0 0 0
7583 5 11 1 0 0 0
7584 6 8 1 0 0 0
7585 6 7 1 0 0 0
7586 7 12 1 0 0 0
7587 8 11 1 0 0 0
7588 8 9 1 0 0 0
7589 9 10 1 0 0 0
7590 11 64 1 0 0 0
7591 12 13 1 0 0 0
7592 12 25 1 0 0 0
7593 13 18 1 0 0 0
7594 13 14 1 0 0 0
7595 14 17 1 0 0 0
7596 14 16 1 0 0 0
7597 14 15 1 0 0 0
7598 18 21 1 0 0 0
7599 18 19 1 0 0 0
7600 19 20 1 0 0 0
7601 21 24 1 0 0 0
7602 21 22 1 0 0 0
7603 22 23 1 0 0 0
7604 24 26 1 0 0 0
7605 24 25 1 0 0 0
7606 26 27 1 0 0 0
7607 27 30 1 0 0 0
7608 27 29 1 0 0 0
7609 27 28 1 0 0 0
7610 31 48 1 0 0 0
7611 31 44 1 0 0 0
7612 32 33 1 0 0 0
7613 32 49 1 0 0 0
7614 32 62 1 0 0 0
7615 33 38 1 0 0 0
7616 33 34 1 0 0 0
7617 34 37 1 0 0 0
7618 34 36 1 0 0 0
7619 34 35 1 0 0 0
7620 38 41 1 0 0 0
7621 38 39 1 0 0 0
7622 39 40 1 0 0 0
7623 41 48 1 0 0 0
7624 41 42 1 0 0 0
7625 42 43 1 0 0 0
7626 44 47 1 0 0 0
7627 44 46 1 0 0 0
7628 44 45 1 0 0 0
7629 48 49 1 0 0 0
7630 50 55 1 0 0 0
7631 50 65 1 0 0 0
7632 50 51 1 0 0 0
7633 51 54 1 0 0 0
7634 51 53 1 0 0 0
7635 51 52 1 0 0 0
7636 55 56 1 0 0 0
7637 56 61 1 0 0 0
7638 56 57 1 0 0 0
7639 57 60 1 0 0 0
7640 57 59 1 0 0 0
7641 57 58 1 0 0 0
7642 61 63 1 0 0 0
7643 61 62 1 0 0 0
7644 63 65 1 0 0 0
7645 63 64 1 0 0 0
7646 65 66 1 0 0 0
7647 66 67 1 0 0 0
7648 M END
7649 > <CHROM.0>
7650 58.02461836
7651
7652 > <CHROM.1>
7653 -55.35008431,-63.65959882,-179.73947534,-125.82537821,-58.17418878,-100.78000593
7654 47.77404928,179.27843865,75.71858014,-174.58666511,55.72168808,-66.70443108
7655 68.48118476,-135.39969944,-148.74316298,-68.65263660,-67.61479652,-174.85835658
7656 69.13667430,-107.81838189,-71.72748921,-53.16208802,2.95691075,0.03072463
7657 1.79688720,-0.01426105,-0.62830126,-0.53246644
7658
7659 > <Name>
7660 1NEM.B
7661
7662 > <RI>
7663 3.89357e+07
7664
7665 > <Rbt.Current_Directory>
7666 /tmp/tmpkSNM9f/job_working_directory/000/8/working
7667
7668 > <Rbt.Executable>
7669 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
7670
7671 > <Rbt.Library>
7672 libRbt.so (2013.1, Build901 2013/11/27)
7673
7674 > <Rbt.Parameter_File>
7675 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
7676
7677 > <Rbt.Receptor>
7678 new.prm
7679
7680 > <SCORE>
7681 -26.9994
7682
7683 > <SCORE.INTER>
7684 -31.5865
7685
7686 > <SCORE.INTER.CONST>
7687 1
7688
7689 > <SCORE.INTER.POLAR>
7690 -6.96148
7691
7692 > <SCORE.INTER.REPUL>
7693 0.35165
7694
7695 > <SCORE.INTER.ROT>
7696 9
7697
7698 > <SCORE.INTER.VDW>
7699 -24.0757
7700
7701 > <SCORE.INTER.norm>
7702 -0.752059
7703
7704 > <SCORE.INTRA>
7705 4.56014
7706
7707 > <SCORE.INTRA.DIHEDRAL>
7708 9.3107
7709
7710 > <SCORE.INTRA.DIHEDRAL.0>
7711 22.4324
7712
7713 > <SCORE.INTRA.POLAR>
7714 -0.780045
7715
7716 > <SCORE.INTRA.POLAR.0>
7717 -1.83749
7718
7719 > <SCORE.INTRA.REPUL>
7720 0
7721
7722 > <SCORE.INTRA.REPUL.0>
7723 0
7724
7725 > <SCORE.INTRA.VDW>
7726 2.55694
7727
7728 > <SCORE.INTRA.VDW.0>
7729 -7.61953
7730
7731 > <SCORE.INTRA.norm>
7732 0.108575
7733
7734 > <SCORE.RESTR>
7735 0
7736
7737 > <SCORE.RESTR.CAVITY>
7738 0
7739
7740 > <SCORE.RESTR.norm>
7741 0
7742
7743 > <SCORE.SYSTEM>
7744 0.0269199
7745
7746 > <SCORE.SYSTEM.CONST>
7747 0
7748
7749 > <SCORE.SYSTEM.DIHEDRAL>
7750 0.154618
7751
7752 > <SCORE.SYSTEM.POLAR>
7753 -0.0110827
7754
7755 > <SCORE.SYSTEM.VDW>
7756 -0.0127082
7757
7758 > <SCORE.SYSTEM.norm>
7759 0.000640949
7760
7761 > <SCORE.heavy>
7762 42
7763
7764 > <SCORE.norm>
7765 -0.642844
7766
7767 $$$$
7768 1NEM.B
7769 rDOCK(R) 3D
7770 libRbt.so/2013.1/901 2013/11/27
7771 67 70 0 0 0 0 0 0 0 0999 V2000
7772 -4.5408 0.5355 2.5745 O 0 0 0 0 0 0
7773 -5.1984 0.9307 3.1627 H 0 0 0 0 0 0
7774 -4.9824 -0.7621 2.1704 C 0 0 0 0 0 0
7775 -4.0225 -1.4445 1.1971 C 0 0 0 0 0 0
7776 -3.3975 -0.4847 0.3499 O 0 0 0 0 0 0
7777 -2.8442 -2.1453 1.8545 C 0 0 0 0 0 0
7778 -3.3503 -3.3213 2.4902 O 0 0 0 0 0 0
7779 -1.9798 -2.3590 0.6261 C 0 0 0 0 0 0
7780 -2.5331 -3.3373 -0.2604 O 0 0 0 0 0 0
7781 -2.0135 -3.3645 -1.0758 H 0 0 0 0 0 0
7782 -2.0955 -0.9606 0.0081 C 0 0 0 0 0 0
7783 -4.1448 -3.1183 3.6238 C 0 0 0 0 0 0
7784 -3.2485 -3.0755 4.8688 C 0 0 0 0 0 0
7785 -2.3911 -4.2889 4.9224 N 0 3 0 0 0 0
7786 -2.1741 -4.5889 3.9840 H 0 0 0 0 0 0
7787 -1.5354 -4.0752 5.4134 H 0 0 0 0 0 0
7788 -2.8818 -5.0260 5.4068 H 0 0 0 0 0 0
7789 -4.0887 -2.9195 6.1405 C 0 0 0 0 0 0
7790 -4.6406 -1.6104 6.1908 O 0 0 0 0 0 0
7791 -5.0869 -1.4811 7.0387 H 0 0 0 0 0 0
7792 -5.2166 -3.9548 6.1884 C 0 0 0 0 0 0
7793 -4.6818 -5.2599 6.3692 O 0 0 0 0 0 0
7794 -5.4054 -5.8960 6.4544 H 0 0 0 0 0 0
7795 -6.0219 -3.8968 4.8934 C 0 0 0 0 0 0
7796 -5.1483 -4.1148 3.7685 O 0 0 0 0 0 0
7797 -7.1323 -4.9308 4.8317 C 0 0 0 0 0 0
7798 -7.6647 -5.0884 3.4600 N 0 3 0 0 0 0
7799 -8.3112 -4.3396 3.2621 H 0 0 0 0 0 0
7800 -6.9036 -5.0583 2.7984 H 0 0 0 0 0 0
7801 -8.1418 -5.9742 3.3847 H 0 0 0 0 0 0
7802 1.1157 3.2150 1.9437 C 0 0 0 0 0 0
7803 2.1497 1.1583 -0.9594 C 0 0 0 0 0 0
7804 3.3782 0.4491 -0.3946 C 0 0 0 0 0 0
7805 3.6893 -0.7569 -1.1987 N 0 3 0 0 0 0
7806 4.4672 -1.2475 -0.7826 H 0 0 0 0 0 0
7807 2.8834 -1.3628 -1.2217 H 0 0 0 0 0 0
7808 3.9297 -0.4811 -2.1395 H 0 0 0 0 0 0
7809 3.1300 0.0409 1.0513 C 0 0 0 0 0 0
7810 4.3049 -0.5471 1.5884 O 0 0 0 0 0 0
7811 4.4106 -1.4400 1.2320 H 0 0 0 0 0 0
7812 2.7363 1.2692 1.8687 C 0 0 0 0 0 0
7813 2.4356 0.8856 3.2043 O 0 0 0 0 0 0
7814 2.2128 1.6709 3.7227 H 0 0 0 0 0 0
7815 -0.2320 3.6682 1.5298 N 0 3 0 0 0 0
7816 -0.9100 2.9533 1.7504 H 0 0 0 0 0 0
7817 -0.4666 4.5176 2.0213 H 0 0 0 0 0 0
7818 -0.2376 3.8417 0.5363 H 0 0 0 0 0 0
7819 1.5143 1.9319 1.2356 C 0 0 0 0 0 0
7820 1.7887 2.2670 -0.1399 O 0 0 0 0 0 0
7821 -2.0595 3.0730 -1.3363 C 0 0 0 0 0 0
7822 -3.3692 3.6805 -1.6666 N 0 3 0 0 0 0
7823 -3.2231 4.5335 -2.1851 H 0 0 0 0 0 0
7824 -3.9081 3.0353 -2.2254 H 0 0 0 0 0 0
7825 -3.8691 3.8859 -0.8148 H 0 0 0 0 0 0
7826 -1.3273 2.6854 -2.6160 C 0 0 0 0 0 0
7827 0.0207 2.0571 -2.2915 C 0 0 0 0 0 0
7828 0.6668 1.7128 -3.5501 N 0 3 0 0 0 0
7829 1.0076 2.5522 -3.9939 H 0 0 0 0 0 0
7830 1.4397 1.0883 -3.3721 H 0 0 0 0 0 0
7831 0.0007 1.2585 -4.1564 H 0 0 0 0 0 0
7832 -0.1821 0.8156 -1.4260 C 0 0 0 0 0 0
7833 1.0995 0.2433 -1.1000 O 0 0 0 0 0 0
7834 -0.9269 1.1701 -0.1315 C 0 0 0 0 0 0
7835 -1.1936 -0.0351 0.6107 O 0 0 0 0 0 0
7836 -2.2553 1.8636 -0.4234 C 0 0 0 0 0 0
7837 -2.8496 2.2834 0.7977 O 0 0 0 0 0 0
7838 -3.2025 1.5144 1.2663 H 0 0 0 0 0 0
7839 1 2 1 0 0 0
7840 1 3 1 0 0 0
7841 3 4 1 0 0 0
7842 4 6 1 0 0 0
7843 4 5 1 0 0 0
7844 5 11 1 0 0 0
7845 6 8 1 0 0 0
7846 6 7 1 0 0 0
7847 7 12 1 0 0 0
7848 8 11 1 0 0 0
7849 8 9 1 0 0 0
7850 9 10 1 0 0 0
7851 11 64 1 0 0 0
7852 12 13 1 0 0 0
7853 12 25 1 0 0 0
7854 13 18 1 0 0 0
7855 13 14 1 0 0 0
7856 14 17 1 0 0 0
7857 14 16 1 0 0 0
7858 14 15 1 0 0 0
7859 18 21 1 0 0 0
7860 18 19 1 0 0 0
7861 19 20 1 0 0 0
7862 21 24 1 0 0 0
7863 21 22 1 0 0 0
7864 22 23 1 0 0 0
7865 24 26 1 0 0 0
7866 24 25 1 0 0 0
7867 26 27 1 0 0 0
7868 27 30 1 0 0 0
7869 27 29 1 0 0 0
7870 27 28 1 0 0 0
7871 31 48 1 0 0 0
7872 31 44 1 0 0 0
7873 32 33 1 0 0 0
7874 32 49 1 0 0 0
7875 32 62 1 0 0 0
7876 33 38 1 0 0 0
7877 33 34 1 0 0 0
7878 34 37 1 0 0 0
7879 34 36 1 0 0 0
7880 34 35 1 0 0 0
7881 38 41 1 0 0 0
7882 38 39 1 0 0 0
7883 39 40 1 0 0 0
7884 41 48 1 0 0 0
7885 41 42 1 0 0 0
7886 42 43 1 0 0 0
7887 44 47 1 0 0 0
7888 44 46 1 0 0 0
7889 44 45 1 0 0 0
7890 48 49 1 0 0 0
7891 50 55 1 0 0 0
7892 50 65 1 0 0 0
7893 50 51 1 0 0 0
7894 51 54 1 0 0 0
7895 51 53 1 0 0 0
7896 51 52 1 0 0 0
7897 55 56 1 0 0 0
7898 56 61 1 0 0 0
7899 56 57 1 0 0 0
7900 57 60 1 0 0 0
7901 57 59 1 0 0 0
7902 57 58 1 0 0 0
7903 61 63 1 0 0 0
7904 61 62 1 0 0 0
7905 63 65 1 0 0 0
7906 63 64 1 0 0 0
7907 65 66 1 0 0 0
7908 66 67 1 0 0 0
7909 M END
7910 > <CHROM.0>
7911 -62.67106780
7912
7913 > <CHROM.1>
7914 178.04954353,-33.51637575,-70.35576724,-89.00751756,173.08867175,-83.27631768
7915 31.91208583,-173.69391149,176.40455165,-165.45106206,-79.90833870,-166.66517057
7916 59.70447379,170.73788183,-176.54087650,-74.85169738,178.32987860,-63.16155590
7917 74.47922472,32.55020300,-65.87188763,164.00609118,-1.69240473,-0.57270591
7918 1.50923031,2.27977048,0.07092909,2.31845704
7919
7920 > <Name>
7921 1NEM.B
7922
7923 > <RI>
7924 3.89357e+07
7925
7926 > <Rbt.Current_Directory>
7927 /tmp/tmpkSNM9f/job_working_directory/000/8/working
7928
7929 > <Rbt.Executable>
7930 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
7931
7932 > <Rbt.Library>
7933 libRbt.so (2013.1, Build901 2013/11/27)
7934
7935 > <Rbt.Parameter_File>
7936 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
7937
7938 > <Rbt.Receptor>
7939 new.prm
7940
7941 > <SCORE>
7942 -26.8027
7943
7944 > <SCORE.INTER>
7945 -28.6081
7946
7947 > <SCORE.INTER.CONST>
7948 1
7949
7950 > <SCORE.INTER.POLAR>
7951 -5.26066
7952
7953 > <SCORE.INTER.REPUL>
7954 0.252704
7955
7956 > <SCORE.INTER.ROT>
7957 9
7958
7959 > <SCORE.INTER.VDW>
7960 -26.3854
7961
7962 > <SCORE.INTER.norm>
7963 -0.681146
7964
7965 > <SCORE.INTRA>
7966 1.88975
7967
7968 > <SCORE.INTRA.DIHEDRAL>
7969 -2.31664
7970
7971 > <SCORE.INTRA.DIHEDRAL.0>
7972 22.4324
7973
7974 > <SCORE.INTRA.POLAR>
7975 -1.09606
7976
7977 > <SCORE.INTRA.POLAR.0>
7978 -1.83749
7979
7980 > <SCORE.INTRA.REPUL>
7981 0
7982
7983 > <SCORE.INTRA.REPUL.0>
7984 0
7985
7986 > <SCORE.INTRA.VDW>
7987 6.77469
7988
7989 > <SCORE.INTRA.VDW.0>
7990 -7.61953
7991
7992 > <SCORE.INTRA.norm>
7993 0.044994
7994
7995 > <SCORE.RESTR>
7996 0.0221356
7997
7998 > <SCORE.RESTR.CAVITY>
7999 0.0221356
8000
8001 > <SCORE.RESTR.norm>
8002 0.000527037
8003
8004 > <SCORE.SYSTEM>
8005 -0.106454
8006
8007 > <SCORE.SYSTEM.CONST>
8008 0
8009
8010 > <SCORE.SYSTEM.DIHEDRAL>
8011 0.169928
8012
8013 > <SCORE.SYSTEM.VDW>
8014 -0.191418
8015
8016 > <SCORE.SYSTEM.norm>
8017 -0.00253462
8018
8019 > <SCORE.heavy>
8020 42
8021
8022 > <SCORE.norm>
8023 -0.63816
8024
8025 $$$$
8026 1NEM.B
8027 rDOCK(R) 3D
8028 libRbt.so/2013.1/901 2013/11/27
8029 67 70 0 0 0 0 0 0 0 0999 V2000
8030 2.6983 -2.7199 3.0919 O 0 0 0 0 0 0
8031 3.5056 -3.0849 2.7054 H 0 0 0 0 0 0
8032 2.6163 -1.3248 2.7935 C 0 0 0 0 0 0
8033 2.4017 -1.0425 1.3072 C 0 0 0 0 0 0
8034 1.0571 -1.3240 0.9302 O 0 0 0 0 0 0
8035 2.5760 0.4137 0.9064 C 0 0 0 0 0 0
8036 3.9742 0.7055 0.9632 O 0 0 0 0 0 0
8037 1.9526 0.3556 -0.4756 C 0 0 0 0 0 0
8038 2.7626 -0.3739 -1.4035 O 0 0 0 0 0 0
8039 2.3888 -0.2920 -2.2918 H 0 0 0 0 0 0
8040 0.6904 -0.4447 -0.1333 C 0 0 0 0 0 0
8041 4.3833 1.5774 1.9780 C 0 0 0 0 0 0
8042 5.8450 1.9802 1.7403 C 0 0 0 0 0 0
8043 6.6904 0.7668 1.5879 N 0 3 0 0 0 0
8044 7.5819 0.9198 2.0349 H 0 0 0 0 0 0
8045 6.2293 -0.0212 2.0184 H 0 0 0 0 0 0
8046 6.8336 0.5779 0.6068 H 0 0 0 0 0 0
8047 6.3516 2.8850 2.8681 C 0 0 0 0 0 0
8048 5.7282 4.1591 2.7749 O 0 0 0 0 0 0
8049 4.7690 4.0541 2.8381 H 0 0 0 0 0 0
8050 6.0630 2.2710 4.2415 C 0 0 0 0 0 0
8051 6.8591 1.1097 4.4404 O 0 0 0 0 0 0
8052 6.5386 0.3974 3.8699 H 0 0 0 0 0 0
8053 4.5833 1.9116 4.3423 C 0 0 0 0 0 0
8054 4.2283 1.0129 3.2735 O 0 0 0 0 0 0
8055 4.2170 1.2447 5.6565 C 0 0 0 0 0 0
8056 2.7865 0.8691 5.7054 N 0 3 0 0 0 0
8057 2.5458 0.3526 4.8730 H 0 0 0 0 0 0
8058 2.6174 0.2947 6.5175 H 0 0 0 0 0 0
8059 2.2219 1.7035 5.7593 H 0 0 0 0 0 0
8060 -4.3899 -2.8075 4.1000 C 0 0 0 0 0 0
8061 -1.6038 -2.1088 1.7598 C 0 0 0 0 0 0
8062 -0.9927 -3.4995 1.6065 C 0 0 0 0 0 0
8063 -0.1644 -3.5636 0.3788 N 0 3 0 0 0 0
8064 -0.7511 -3.4248 -0.4308 H 0 0 0 0 0 0
8065 0.5404 -2.8429 0.4107 H 0 0 0 0 0 0
8066 0.2813 -4.4675 0.3204 H 0 0 0 0 0 0
8067 -2.0923 -4.5502 1.5285 C 0 0 0 0 0 0
8068 -1.5112 -5.8435 1.4645 O 0 0 0 0 0 0
8069 -2.1588 -6.4712 1.1148 H 0 0 0 0 0 0
8070 -2.9933 -4.4391 2.7564 C 0 0 0 0 0 0
8071 -4.0629 -5.3706 2.6575 O 0 0 0 0 0 0
8072 -4.5414 -5.2251 1.8299 H 0 0 0 0 0 0
8073 -4.3062 -1.4084 4.5781 N 0 3 0 0 0 0
8074 -5.2255 -1.0892 4.8472 H 0 0 0 0 0 0
8075 -3.6874 -1.3616 5.3737 H 0 0 0 0 0 0
8076 -3.9495 -0.8217 3.8393 H 0 0 0 0 0 0
8077 -3.5525 -3.0208 2.8510 C 0 0 0 0 0 0
8078 -2.4743 -2.0639 2.8873 O 0 0 0 0 0 0
8079 -3.3777 1.9684 -1.1511 C 0 0 0 0 0 0
8080 -3.7818 3.3881 -1.2705 N 0 3 0 0 0 0
8081 -3.6962 3.8390 -0.3720 H 0 0 0 0 0 0
8082 -3.1845 3.8531 -1.9383 H 0 0 0 0 0 0
8083 -4.7396 3.4401 -1.5830 H 0 0 0 0 0 0
8084 -4.4111 1.1992 -0.3358 C 0 0 0 0 0 0
8085 -4.0072 -0.2625 -0.2029 C 0 0 0 0 0 0
8086 -5.0312 -0.9385 0.5810 N 0 3 0 0 0 0
8087 -5.0980 -0.5072 1.4905 H 0 0 0 0 0 0
8088 -5.9200 -0.8661 0.1079 H 0 0 0 0 0 0
8089 -4.7854 -1.9111 0.6872 H 0 0 0 0 0 0
8090 -2.6447 -0.3628 0.4789 C 0 0 0 0 0 0
8091 -2.2571 -1.7473 0.5754 O 0 0 0 0 0 0
8092 -1.5814 0.4109 -0.3128 C 0 0 0 0 0 0
8093 -0.3354 0.3839 0.4093 O 0 0 0 0 0 0
8094 -1.9896 1.8672 -0.5209 C 0 0 0 0 0 0
8095 -1.0403 2.5106 -1.3608 O 0 0 0 0 0 0
8096 -0.1498 2.3645 -1.0129 H 0 0 0 0 0 0
8097 1 2 1 0 0 0
8098 1 3 1 0 0 0
8099 3 4 1 0 0 0
8100 4 6 1 0 0 0
8101 4 5 1 0 0 0
8102 5 11 1 0 0 0
8103 6 8 1 0 0 0
8104 6 7 1 0 0 0
8105 7 12 1 0 0 0
8106 8 11 1 0 0 0
8107 8 9 1 0 0 0
8108 9 10 1 0 0 0
8109 11 64 1 0 0 0
8110 12 13 1 0 0 0
8111 12 25 1 0 0 0
8112 13 18 1 0 0 0
8113 13 14 1 0 0 0
8114 14 17 1 0 0 0
8115 14 16 1 0 0 0
8116 14 15 1 0 0 0
8117 18 21 1 0 0 0
8118 18 19 1 0 0 0
8119 19 20 1 0 0 0
8120 21 24 1 0 0 0
8121 21 22 1 0 0 0
8122 22 23 1 0 0 0
8123 24 26 1 0 0 0
8124 24 25 1 0 0 0
8125 26 27 1 0 0 0
8126 27 30 1 0 0 0
8127 27 29 1 0 0 0
8128 27 28 1 0 0 0
8129 31 48 1 0 0 0
8130 31 44 1 0 0 0
8131 32 33 1 0 0 0
8132 32 49 1 0 0 0
8133 32 62 1 0 0 0
8134 33 38 1 0 0 0
8135 33 34 1 0 0 0
8136 34 37 1 0 0 0
8137 34 36 1 0 0 0
8138 34 35 1 0 0 0
8139 38 41 1 0 0 0
8140 38 39 1 0 0 0
8141 39 40 1 0 0 0
8142 41 48 1 0 0 0
8143 41 42 1 0 0 0
8144 42 43 1 0 0 0
8145 44 47 1 0 0 0
8146 44 46 1 0 0 0
8147 44 45 1 0 0 0
8148 48 49 1 0 0 0
8149 50 55 1 0 0 0
8150 50 65 1 0 0 0
8151 50 51 1 0 0 0
8152 51 54 1 0 0 0
8153 51 53 1 0 0 0
8154 51 52 1 0 0 0
8155 55 56 1 0 0 0
8156 56 61 1 0 0 0
8157 56 57 1 0 0 0
8158 57 60 1 0 0 0
8159 57 59 1 0 0 0
8160 57 58 1 0 0 0
8161 61 63 1 0 0 0
8162 61 62 1 0 0 0
8163 63 65 1 0 0 0
8164 63 64 1 0 0 0
8165 65 66 1 0 0 0
8166 66 67 1 0 0 0
8167 M END
8168 > <CHROM.0>
8169 -161.48134717
8170
8171 > <CHROM.1>
8172 67.48507543,75.05817277,-111.06590056,-169.73546656,-172.85123931,-124.64888536
8173 -142.05346981,59.10029892,-71.05370325,-178.13329541,50.51777814,148.91966463
8174 137.18321529,-167.93824401,-63.62717676,-160.61516809,-55.77318243,69.71197012
8175 -59.80037454,-141.67805888,107.55414376,-173.88295982,0.47944952,-0.40760037
8176 1.67768660,-0.22477416,0.36629063,2.56355955
8177
8178 > <Name>
8179 1NEM.B
8180
8181 > <RI>
8182 3.89357e+07
8183
8184 > <Rbt.Current_Directory>
8185 /tmp/tmpkSNM9f/job_working_directory/000/8/working
8186
8187 > <Rbt.Executable>
8188 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
8189
8190 > <Rbt.Library>
8191 libRbt.so (2013.1, Build901 2013/11/27)
8192
8193 > <Rbt.Parameter_File>
8194 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
8195
8196 > <Rbt.Receptor>
8197 new.prm
8198
8199 > <SCORE>
8200 -26.2803
8201
8202 > <SCORE.INTER>
8203 -38.5314
8204
8205 > <SCORE.INTER.CONST>
8206 1
8207
8208 > <SCORE.INTER.POLAR>
8209 -6.47081
8210
8211 > <SCORE.INTER.REPUL>
8212 0.900139
8213
8214 > <SCORE.INTER.ROT>
8215 9
8216
8217 > <SCORE.INTER.VDW>
8218 -35.4313
8219
8220 > <SCORE.INTER.norm>
8221 -0.917413
8222
8223 > <SCORE.INTRA>
8224 11.7793
8225
8226 > <SCORE.INTRA.DIHEDRAL>
8227 16.9312
8228
8229 > <SCORE.INTRA.DIHEDRAL.0>
8230 22.4324
8231
8232 > <SCORE.INTRA.POLAR>
8233 0.565112
8234
8235 > <SCORE.INTRA.POLAR.0>
8236 -1.83749
8237
8238 > <SCORE.INTRA.REPUL>
8239 0.00904543
8240
8241 > <SCORE.INTRA.REPUL.0>
8242 0
8243
8244 > <SCORE.INTRA.VDW>
8245 1.3471
8246
8247 > <SCORE.INTRA.VDW.0>
8248 -7.61953
8249
8250 > <SCORE.INTRA.norm>
8251 0.28046
8252
8253 > <SCORE.RESTR>
8254 0
8255
8256 > <SCORE.RESTR.CAVITY>
8257 0
8258
8259 > <SCORE.RESTR.norm>
8260 0
8261
8262 > <SCORE.SYSTEM>
8263 0.471757
8264
8265 > <SCORE.SYSTEM.CONST>
8266 0
8267
8268 > <SCORE.SYSTEM.DIHEDRAL>
8269 1.64082
8270
8271 > <SCORE.SYSTEM.VDW>
8272 -0.348652
8273
8274 > <SCORE.SYSTEM.norm>
8275 0.0112323
8276
8277 > <SCORE.heavy>
8278 42
8279
8280 > <SCORE.norm>
8281 -0.625721
8282
8283 $$$$
8284 1NEM.B
8285 rDOCK(R) 3D
8286 libRbt.so/2013.1/901 2013/11/27
8287 67 70 0 0 0 0 0 0 0 0999 V2000
8288 -2.6376 -2.1185 0.4034 O 0 0 0 0 0 0
8289 -2.8726 -1.9862 1.3317 H 0 0 0 0 0 0
8290 -2.1197 -3.4386 0.2270 C 0 0 0 0 0 0
8291 -0.8475 -3.6950 1.0336 C 0 0 0 0 0 0
8292 0.2884 -3.1489 0.3694 O 0 0 0 0 0 0
8293 -0.8116 -3.0176 2.3943 C 0 0 0 0 0 0
8294 -1.7268 -3.7168 3.2410 O 0 0 0 0 0 0
8295 0.6634 -3.1884 2.7054 C 0 0 0 0 0 0
8296 1.0051 -4.5527 2.9720 O 0 0 0 0 0 0
8297 0.3693 -4.9284 3.5965 H 0 0 0 0 0 0
8298 1.2431 -2.7529 1.3545 C 0 0 0 0 0 0
8299 -2.8411 -2.9929 3.6785 C 0 0 0 0 0 0
8300 -3.4469 -3.6886 4.9050 C 0 0 0 0 0 0
8301 -3.7180 -5.1180 4.5989 N 0 3 0 0 0 0
8302 -4.5000 -5.1836 3.9649 H 0 0 0 0 0 0
8303 -2.9026 -5.5312 4.1708 H 0 0 0 0 0 0
8304 -3.9349 -5.6094 5.4534 H 0 0 0 0 0 0
8305 -4.7104 -2.9611 5.3760 C 0 0 0 0 0 0
8306 -4.3550 -1.7119 5.9537 O 0 0 0 0 0 0
8307 -5.1569 -1.2280 6.1940 H 0 0 0 0 0 0
8308 -5.6821 -2.7321 4.2143 C 0 0 0 0 0 0
8309 -6.2246 -3.9702 3.7728 O 0 0 0 0 0 0
8310 -6.9025 -3.8047 3.1030 H 0 0 0 0 0 0
8311 -4.9535 -2.0432 3.0639 C 0 0 0 0 0 0
8312 -3.8216 -2.8383 2.6607 O 0 0 0 0 0 0
8313 -5.8311 -1.8248 1.8440 C 0 0 0 0 0 0
8314 -5.2316 -0.8574 0.8982 N 0 3 0 0 0 0
8315 -4.9455 -0.0301 1.3996 H 0 0 0 0 0 0
8316 -4.4279 -1.2755 0.4541 H 0 0 0 0 0 0
8317 -5.9125 -0.6078 0.1967 H 0 0 0 0 0 0
8318 -1.3200 3.1873 1.0017 C 0 0 0 0 0 0
8319 1.0180 0.7161 -0.4660 C 0 0 0 0 0 0
8320 0.9334 1.0751 -1.9476 C 0 0 0 0 0 0
8321 2.1111 0.5417 -2.6729 N 0 3 0 0 0 0
8322 2.9368 1.0518 -2.3956 H 0 0 0 0 0 0
8323 2.2290 -0.4350 -2.4506 H 0 0 0 0 0 0
8324 1.9694 0.6456 -3.6670 H 0 0 0 0 0 0
8325 0.8780 2.5873 -2.1188 C 0 0 0 0 0 0
8326 0.7214 2.9053 -3.4931 O 0 0 0 0 0 0
8327 0.8295 3.8584 -3.6181 H 0 0 0 0 0 0
8328 -0.2903 3.1503 -1.3127 C 0 0 0 0 0 0
8329 -0.3073 4.5686 -1.4116 O 0 0 0 0 0 0
8330 -1.0460 4.9188 -0.8951 H 0 0 0 0 0 0
8331 -2.5340 2.3882 0.7176 N 0 3 0 0 0 0
8332 -3.3440 2.9908 0.7298 H 0 0 0 0 0 0
8333 -2.4482 1.9581 -0.1911 H 0 0 0 0 0 0
8334 -2.6370 1.6723 1.4204 H 0 0 0 0 0 0
8335 -0.1450 2.7378 0.1508 C 0 0 0 0 0 0
8336 -0.0625 1.3018 0.2554 O 0 0 0 0 0 0
8337 4.1730 -0.4025 3.5252 C 0 0 0 0 0 0
8338 4.4289 -0.7336 4.9459 N 0 3 0 0 0 0
8339 5.3927 -0.5359 5.1690 H 0 0 0 0 0 0
8340 3.8265 -0.1775 5.5348 H 0 0 0 0 0 0
8341 4.2413 -1.7124 5.1022 H 0 0 0 0 0 0
8342 4.0435 1.1071 3.3571 C 0 0 0 0 0 0
8343 3.7777 1.4623 1.9009 C 0 0 0 0 0 0
8344 3.6665 2.9111 1.8084 N 0 3 0 0 0 0
8345 3.1946 3.1582 0.9517 H 0 0 0 0 0 0
8346 3.1393 3.2593 2.5957 H 0 0 0 0 0 0
8347 4.5887 3.3198 1.8144 H 0 0 0 0 0 0
8348 2.4923 0.7862 1.4298 C 0 0 0 0 0 0
8349 2.2630 1.1043 0.0432 O 0 0 0 0 0 0
8350 2.5860 -0.7369 1.5952 C 0 0 0 0 0 0
8351 1.3237 -1.3337 1.2415 O 0 0 0 0 0 0
8352 2.9183 -1.1231 3.0344 C 0 0 0 0 0 0
8353 3.1174 -2.5282 3.1146 O 0 0 0 0 0 0
8354 3.1929 -2.7913 4.0422 H 0 0 0 0 0 0
8355 1 2 1 0 0 0
8356 1 3 1 0 0 0
8357 3 4 1 0 0 0
8358 4 6 1 0 0 0
8359 4 5 1 0 0 0
8360 5 11 1 0 0 0
8361 6 8 1 0 0 0
8362 6 7 1 0 0 0
8363 7 12 1 0 0 0
8364 8 11 1 0 0 0
8365 8 9 1 0 0 0
8366 9 10 1 0 0 0
8367 11 64 1 0 0 0
8368 12 13 1 0 0 0
8369 12 25 1 0 0 0
8370 13 18 1 0 0 0
8371 13 14 1 0 0 0
8372 14 17 1 0 0 0
8373 14 16 1 0 0 0
8374 14 15 1 0 0 0
8375 18 21 1 0 0 0
8376 18 19 1 0 0 0
8377 19 20 1 0 0 0
8378 21 24 1 0 0 0
8379 21 22 1 0 0 0
8380 22 23 1 0 0 0
8381 24 26 1 0 0 0
8382 24 25 1 0 0 0
8383 26 27 1 0 0 0
8384 27 30 1 0 0 0
8385 27 29 1 0 0 0
8386 27 28 1 0 0 0
8387 31 48 1 0 0 0
8388 31 44 1 0 0 0
8389 32 33 1 0 0 0
8390 32 49 1 0 0 0
8391 32 62 1 0 0 0
8392 33 38 1 0 0 0
8393 33 34 1 0 0 0
8394 34 37 1 0 0 0
8395 34 36 1 0 0 0
8396 34 35 1 0 0 0
8397 38 41 1 0 0 0
8398 38 39 1 0 0 0
8399 39 40 1 0 0 0
8400 41 48 1 0 0 0
8401 41 42 1 0 0 0
8402 42 43 1 0 0 0
8403 44 47 1 0 0 0
8404 44 46 1 0 0 0
8405 44 45 1 0 0 0
8406 48 49 1 0 0 0
8407 50 55 1 0 0 0
8408 50 65 1 0 0 0
8409 50 51 1 0 0 0
8410 51 54 1 0 0 0
8411 51 53 1 0 0 0
8412 51 52 1 0 0 0
8413 55 56 1 0 0 0
8414 56 61 1 0 0 0
8415 56 57 1 0 0 0
8416 57 60 1 0 0 0
8417 57 59 1 0 0 0
8418 57 58 1 0 0 0
8419 61 63 1 0 0 0
8420 61 62 1 0 0 0
8421 63 65 1 0 0 0
8422 63 64 1 0 0 0
8423 65 66 1 0 0 0
8424 66 67 1 0 0 0
8425 M END
8426 > <CHROM.0>
8427 48.88082555
8428
8429 > <CHROM.1>
8430 -61.65070396,-80.23723846,-114.87915938,-161.29058519,-47.57816693,-150.74409401
8431 -71.48950582,176.09232396,174.20839955,164.91434230,-49.35788442,72.61458264
8432 -141.01558432,-178.21452600,-69.57651574,-170.91653795,-179.67663288,-76.78704428
8433 -161.09868679,-170.86074965,-179.44867814,66.44595662,-0.50386415,-0.82231695
8434 1.66600222,2.35619044,0.11137463,2.40672497
8435
8436 > <Name>
8437 1NEM.B
8438
8439 > <RI>
8440 3.89357e+07
8441
8442 > <Rbt.Current_Directory>
8443 /tmp/tmpkSNM9f/job_working_directory/000/8/working
8444
8445 > <Rbt.Executable>
8446 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
8447
8448 > <Rbt.Library>
8449 libRbt.so (2013.1, Build901 2013/11/27)
8450
8451 > <Rbt.Parameter_File>
8452 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
8453
8454 > <Rbt.Receptor>
8455 new.prm
8456
8457 > <SCORE>
8458 -25.7718
8459
8460 > <SCORE.INTER>
8461 -29.574
8462
8463 > <SCORE.INTER.CONST>
8464 1
8465
8466 > <SCORE.INTER.POLAR>
8467 -5.21818
8468
8469 > <SCORE.INTER.REPUL>
8470 0.339923
8471
8472 > <SCORE.INTER.ROT>
8473 9
8474
8475 > <SCORE.INTER.VDW>
8476 -27.9318
8477
8478 > <SCORE.INTER.norm>
8479 -0.704142
8480
8481 > <SCORE.INTRA>
8482 3.57193
8483
8484 > <SCORE.INTRA.DIHEDRAL>
8485 -0.587741
8486
8487 > <SCORE.INTRA.DIHEDRAL.0>
8488 22.4324
8489
8490 > <SCORE.INTRA.POLAR>
8491 -0.917174
8492
8493 > <SCORE.INTRA.POLAR.0>
8494 -1.83749
8495
8496 > <SCORE.INTRA.REPUL>
8497 0.0172053
8498
8499 > <SCORE.INTRA.REPUL.0>
8500 0
8501
8502 > <SCORE.INTRA.VDW>
8503 6.89817
8504
8505 > <SCORE.INTRA.VDW.0>
8506 -7.61953
8507
8508 > <SCORE.INTRA.norm>
8509 0.0850459
8510
8511 > <SCORE.RESTR>
8512 0
8513
8514 > <SCORE.RESTR.CAVITY>
8515 0
8516
8517 > <SCORE.RESTR.norm>
8518 0
8519
8520 > <SCORE.SYSTEM>
8521 0.230214
8522
8523 > <SCORE.SYSTEM.CONST>
8524 0
8525
8526 > <SCORE.SYSTEM.DIHEDRAL>
8527 0.706763
8528
8529 > <SCORE.SYSTEM.POLAR>
8530 -0.0448244
8531
8532 > <SCORE.SYSTEM.VDW>
8533 0.029235
8534
8535 > <SCORE.SYSTEM.norm>
8536 0.00548128
8537
8538 > <SCORE.heavy>
8539 42
8540
8541 > <SCORE.norm>
8542 -0.613615
8543
8544 $$$$
8545 1NEM.B
8546 rDOCK(R) 3D
8547 libRbt.so/2013.1/901 2013/11/27
8548 67 70 0 0 0 0 0 0 0 0999 V2000
8549 2.8474 -2.3307 4.0331 O 0 0 0 0 0 0
8550 3.4038 -3.1080 3.8892 H 0 0 0 0 0 0
8551 3.0865 -1.3758 2.9972 C 0 0 0 0 0 0
8552 2.4662 -1.7764 1.6594 C 0 0 0 0 0 0
8553 1.0781 -2.0582 1.8123 O 0 0 0 0 0 0
8554 2.4836 -0.6859 0.6002 C 0 0 0 0 0 0
8555 3.8353 -0.5456 0.1571 O 0 0 0 0 0 0
8556 1.5082 -1.2989 -0.3872 C 0 0 0 0 0 0
8557 2.0539 -2.4483 -1.0431 O 0 0 0 0 0 0
8558 2.9328 -2.2366 -1.3869 H 0 0 0 0 0 0
8559 0.4104 -1.7229 0.5956 C 0 0 0 0 0 0
8560 4.1251 0.6006 -0.5909 C 0 0 0 0 0 0
8561 5.6038 0.5766 -1.0012 C 0 0 0 0 0 0
8562 6.4629 0.3852 0.1969 N 0 3 0 0 0 0
8563 5.9492 0.6482 1.0245 H 0 0 0 0 0 0
8564 6.7354 -0.5844 0.2645 H 0 0 0 0 0 0
8565 7.2874 0.9615 0.1149 H 0 0 0 0 0 0
8566 5.9776 1.8492 -1.7683 C 0 0 0 0 0 0
8567 5.3669 1.8300 -3.0517 O 0 0 0 0 0 0
8568 5.4458 0.9450 -3.4331 H 0 0 0 0 0 0
8569 5.5357 3.1031 -1.0076 C 0 0 0 0 0 0
8570 6.3058 3.2588 0.1777 O 0 0 0 0 0 0
8571 6.1097 2.5338 0.7872 H 0 0 0 0 0 0
8572 4.0547 2.9949 -0.6558 C 0 0 0 0 0 0
8573 3.8248 1.7984 0.1134 O 0 0 0 0 0 0
8574 3.5424 4.1757 0.1499 C 0 0 0 0 0 0
8575 4.2118 4.2787 1.4656 N 0 3 0 0 0 0
8576 3.6667 4.8696 2.0749 H 0 0 0 0 0 0
8577 4.2934 3.3598 1.8741 H 0 0 0 0 0 0
8578 5.1311 4.6764 1.3444 H 0 0 0 0 0 0
8579 -6.8165 -2.4183 2.8228 C 0 0 0 0 0 0
8580 -3.1637 -2.1241 2.2775 C 0 0 0 0 0 0
8581 -2.7105 -3.5578 2.5422 C 0 0 0 0 0 0
8582 -1.3749 -3.7927 1.9433 N 0 3 0 0 0 0
8583 -1.0552 -4.7189 2.1861 H 0 0 0 0 0 0
8584 -1.4372 -3.7109 0.9400 H 0 0 0 0 0 0
8585 -0.7226 -3.1081 2.2967 H 0 0 0 0 0 0
8586 -3.7095 -4.5421 1.9487 C 0 0 0 0 0 0
8587 -3.3182 -5.8685 2.2682 O 0 0 0 0 0 0
8588 -3.2103 -5.9512 3.2258 H 0 0 0 0 0 0
8589 -5.1018 -4.2562 2.5069 C 0 0 0 0 0 0
8590 -6.0522 -5.1259 1.9054 O 0 0 0 0 0 0
8591 -5.8289 -6.0427 2.1167 H 0 0 0 0 0 0
8592 -7.3160 -1.1400 2.2665 N 0 3 0 0 0 0
8593 -6.7017 -0.3888 2.5452 H 0 0 0 0 0 0
8594 -7.3406 -1.1985 1.2595 H 0 0 0 0 0 0
8595 -8.2451 -0.9618 2.6160 H 0 0 0 0 0 0
8596 -5.4777 -2.8040 2.2184 C 0 0 0 0 0 0
8597 -4.4846 -1.9157 2.7702 O 0 0 0 0 0 0
8598 -2.3229 1.6309 -1.4221 C 0 0 0 0 0 0
8599 -2.1049 3.0503 -1.7842 N 0 3 0 0 0 0
8600 -1.2850 3.1268 -2.3670 H 0 0 0 0 0 0
8601 -2.9086 3.3965 -2.2875 H 0 0 0 0 0 0
8602 -1.9735 3.5951 -0.9454 H 0 0 0 0 0 0
8603 -3.6920 1.4631 -0.7729 C 0 0 0 0 0 0
8604 -3.9290 0.0082 -0.3930 C 0 0 0 0 0 0
8605 -5.2477 -0.0842 0.2175 N 0 3 0 0 0 0
8606 -5.5243 0.8237 0.5594 H 0 0 0 0 0 0
8607 -5.9151 -0.4031 -0.4694 H 0 0 0 0 0 0
8608 -5.2173 -0.7378 0.9852 H 0 0 0 0 0 0
8609 -2.8458 -0.4562 0.5777 C 0 0 0 0 0 0
8610 -3.0610 -1.8416 0.9101 O 0 0 0 0 0 0
8611 -1.4515 -0.2908 -0.0427 C 0 0 0 0 0 0
8612 -0.4508 -0.6379 0.9335 O 0 0 0 0 0 0
8613 -1.2086 1.1467 -0.4957 C 0 0 0 0 0 0
8614 0.0384 1.2263 -1.1732 O 0 0 0 0 0 0
8615 0.1587 2.1193 -1.5246 H 0 0 0 0 0 0
8616 1 2 1 0 0 0
8617 1 3 1 0 0 0
8618 3 4 1 0 0 0
8619 4 6 1 0 0 0
8620 4 5 1 0 0 0
8621 5 11 1 0 0 0
8622 6 8 1 0 0 0
8623 6 7 1 0 0 0
8624 7 12 1 0 0 0
8625 8 11 1 0 0 0
8626 8 9 1 0 0 0
8627 9 10 1 0 0 0
8628 11 64 1 0 0 0
8629 12 13 1 0 0 0
8630 12 25 1 0 0 0
8631 13 18 1 0 0 0
8632 13 14 1 0 0 0
8633 14 17 1 0 0 0
8634 14 16 1 0 0 0
8635 14 15 1 0 0 0
8636 18 21 1 0 0 0
8637 18 19 1 0 0 0
8638 19 20 1 0 0 0
8639 21 24 1 0 0 0
8640 21 22 1 0 0 0
8641 22 23 1 0 0 0
8642 24 26 1 0 0 0
8643 24 25 1 0 0 0
8644 26 27 1 0 0 0
8645 27 30 1 0 0 0
8646 27 29 1 0 0 0
8647 27 28 1 0 0 0
8648 31 48 1 0 0 0
8649 31 44 1 0 0 0
8650 32 33 1 0 0 0
8651 32 49 1 0 0 0
8652 32 62 1 0 0 0
8653 33 38 1 0 0 0
8654 33 34 1 0 0 0
8655 34 37 1 0 0 0
8656 34 36 1 0 0 0
8657 34 35 1 0 0 0
8658 38 41 1 0 0 0
8659 38 39 1 0 0 0
8660 39 40 1 0 0 0
8661 41 48 1 0 0 0
8662 41 42 1 0 0 0
8663 42 43 1 0 0 0
8664 44 47 1 0 0 0
8665 44 46 1 0 0 0
8666 44 45 1 0 0 0
8667 48 49 1 0 0 0
8668 50 55 1 0 0 0
8669 50 65 1 0 0 0
8670 50 51 1 0 0 0
8671 51 54 1 0 0 0
8672 51 53 1 0 0 0
8673 51 52 1 0 0 0
8674 55 56 1 0 0 0
8675 56 61 1 0 0 0
8676 56 57 1 0 0 0
8677 57 60 1 0 0 0
8678 57 59 1 0 0 0
8679 57 58 1 0 0 0
8680 61 63 1 0 0 0
8681 61 62 1 0 0 0
8682 63 65 1 0 0 0
8683 63 64 1 0 0 0
8684 65 66 1 0 0 0
8685 66 67 1 0 0 0
8686 M END
8687 > <CHROM.0>
8688 63.25234973
8689
8690 > <CHROM.1>
8691 74.08303972,53.55372660,-166.03148111,-179.01769791,-49.47731201,-167.10421187
8692 -20.70911704,-42.48553978,-66.11497954,-63.05579388,-162.42983167,-166.06480354
8693 -65.77373070,-152.45272549,175.61502521,54.50341066,61.60851334,-169.19374394
8694 -21.51500190,-124.89529836,119.44033074,53.11250959,-0.00805497,-0.52211868
8695 0.64649825,-0.48239184,0.01585901,2.65893487
8696
8697 > <Name>
8698 1NEM.B
8699
8700 > <RI>
8701 3.89357e+07
8702
8703 > <Rbt.Current_Directory>
8704 /tmp/tmpkSNM9f/job_working_directory/000/8/working
8705
8706 > <Rbt.Executable>
8707 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
8708
8709 > <Rbt.Library>
8710 libRbt.so (2013.1, Build901 2013/11/27)
8711
8712 > <Rbt.Parameter_File>
8713 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
8714
8715 > <Rbt.Receptor>
8716 new.prm
8717
8718 > <SCORE>
8719 -25.7143
8720
8721 > <SCORE.INTER>
8722 -34.7496
8723
8724 > <SCORE.INTER.CONST>
8725 1
8726
8727 > <SCORE.INTER.POLAR>
8728 -6.55424
8729
8730 > <SCORE.INTER.REPUL>
8731 0.602072
8732
8733 > <SCORE.INTER.ROT>
8734 9
8735
8736 > <SCORE.INTER.VDW>
8737 -29.8756
8738
8739 > <SCORE.INTER.norm>
8740 -0.827372
8741
8742 > <SCORE.INTRA>
8743 8.65704
8744
8745 > <SCORE.INTRA.DIHEDRAL>
8746 8.08347
8747
8748 > <SCORE.INTRA.DIHEDRAL.0>
8749 22.4324
8750
8751 > <SCORE.INTRA.POLAR>
8752 0.603093
8753
8754 > <SCORE.INTRA.POLAR.0>
8755 -1.83749
8756
8757 > <SCORE.INTRA.REPUL>
8758 0
8759
8760 > <SCORE.INTRA.REPUL.0>
8761 0
8762
8763 > <SCORE.INTRA.VDW>
8764 2.56479
8765
8766 > <SCORE.INTRA.VDW.0>
8767 -7.61953
8768
8769 > <SCORE.INTRA.norm>
8770 0.20612
8771
8772 > <SCORE.RESTR>
8773 0.259076
8774
8775 > <SCORE.RESTR.CAVITY>
8776 0.259076
8777
8778 > <SCORE.RESTR.norm>
8779 0.00616847
8780
8781 > <SCORE.SYSTEM>
8782 0.119189
8783
8784 > <SCORE.SYSTEM.CONST>
8785 0
8786
8787 > <SCORE.SYSTEM.DIHEDRAL>
8788 0.186211
8789
8790 > <SCORE.SYSTEM.POLAR>
8791 -0.000890705
8792
8793 > <SCORE.SYSTEM.VDW>
8794 0.0291121
8795
8796 > <SCORE.SYSTEM.norm>
8797 0.00283784
8798
8799 > <SCORE.heavy>
8800 42
8801
8802 > <SCORE.norm>
8803 -0.612245
8804
8805 $$$$
8806 1NEM.B
8807 rDOCK(R) 3D
8808 libRbt.so/2013.1/901 2013/11/27
8809 67 70 0 0 0 0 0 0 0 0999 V2000
8810 4.2702 -1.5538 3.9747 O 0 0 0 0 0 0
8811 4.6912 -2.3740 3.6840 H 0 0 0 0 0 0
8812 2.8947 -1.5616 3.5873 C 0 0 0 0 0 0
8813 2.7000 -1.5882 2.0720 C 0 0 0 0 0 0
8814 1.3220 -1.7392 1.7439 O 0 0 0 0 0 0
8815 3.0864 -0.3016 1.3600 C 0 0 0 0 0 0
8816 4.5134 -0.2202 1.3746 O 0 0 0 0 0 0
8817 2.4379 -0.5708 0.0151 C 0 0 0 0 0 0
8818 3.1117 -1.6028 -0.7129 O 0 0 0 0 0 0
8819 3.0553 -2.4339 -0.2213 H 0 0 0 0 0 0
8820 1.0749 -1.0736 0.5051 C 0 0 0 0 0 0
8821 5.0826 0.4682 2.4513 C 0 0 0 0 0 0
8822 4.9036 1.9775 2.2386 C 0 0 0 0 0 0
8823 5.4291 2.3707 0.9046 N 0 3 0 0 0 0
8824 4.9903 1.8082 0.1912 H 0 0 0 0 0 0
8825 5.2261 3.3451 0.7364 H 0 0 0 0 0 0
8826 6.4277 2.2261 0.8807 H 0 0 0 0 0 0
8827 5.5722 2.7703 3.3664 C 0 0 0 0 0 0
8828 4.8344 2.6034 4.5699 O 0 0 0 0 0 0
8829 4.8345 1.6697 4.8212 H 0 0 0 0 0 0
8830 7.0179 2.3126 3.5823 C 0 0 0 0 0 0
8831 7.8239 2.6811 2.4702 O 0 0 0 0 0 0
8832 7.9083 3.6441 2.4381 H 0 0 0 0 0 0
8833 7.0540 0.7989 3.7727 C 0 0 0 0 0 0
8834 6.4568 0.1519 2.6322 O 0 0 0 0 0 0
8835 8.4598 0.2495 3.9402 C 0 0 0 0 0 0
8836 8.4529 -1.1879 4.2917 N 0 3 0 0 0 0
8837 8.1522 -1.7276 3.4943 H 0 0 0 0 0 0
8838 9.3831 -1.4732 4.5586 H 0 0 0 0 0 0
8839 7.8192 -1.3422 5.0614 H 0 0 0 0 0 0
8840 -5.8840 -2.5786 1.9459 C 0 0 0 0 0 0
8841 -2.2546 -2.0353 1.4361 C 0 0 0 0 0 0
8842 -1.7475 -3.4742 1.3765 C 0 0 0 0 0 0
8843 -0.4165 -3.5225 0.7256 N 0 3 0 0 0 0
8844 -0.1630 -4.4834 0.5486 H 0 0 0 0 0 0
8845 -0.4503 -3.0177 -0.1469 H 0 0 0 0 0 0
8846 0.2704 -3.0996 1.3325 H 0 0 0 0 0 0
8847 -2.7234 -4.3426 0.5940 C 0 0 0 0 0 0
8848 -2.2807 -5.6910 0.6119 O 0 0 0 0 0 0
8849 -1.5192 -5.7884 0.0235 H 0 0 0 0 0 0
8850 -4.1136 -4.2377 1.2170 C 0 0 0 0 0 0
8851 -5.0451 -4.9909 0.4511 O 0 0 0 0 0 0
8852 -5.8838 -5.0478 0.9290 H 0 0 0 0 0 0
8853 -6.3003 -1.1575 1.9342 N 0 3 0 0 0 0
8854 -6.6168 -0.9071 1.0088 H 0 0 0 0 0 0
8855 -7.0509 -1.0218 2.5948 H 0 0 0 0 0 0
8856 -5.5172 -0.5759 2.1905 H 0 0 0 0 0 0
8857 -4.5446 -2.7728 1.2566 C 0 0 0 0 0 0
8858 -3.5722 -1.9890 1.9775 O 0 0 0 0 0 0
8859 -1.6449 2.4834 -1.3243 C 0 0 0 0 0 0
8860 -1.5848 3.9624 -1.3726 N 0 3 0 0 0 0
8861 -0.6298 4.2559 -1.5127 H 0 0 0 0 0 0
8862 -2.1549 4.2976 -2.1352 H 0 0 0 0 0 0
8863 -1.9294 4.3417 -0.5036 H 0 0 0 0 0 0
8864 -3.0511 2.0311 -0.9472 C 0 0 0 0 0 0
8865 -3.1272 0.5118 -0.8914 C 0 0 0 0 0 0
8866 -4.4894 0.1465 -0.5296 N 0 3 0 0 0 0
8867 -4.4734 -0.6770 0.0529 H 0 0 0 0 0 0
8868 -4.9193 0.9077 -0.0248 H 0 0 0 0 0 0
8869 -5.0197 -0.0437 -1.3663 H 0 0 0 0 0 0
8870 -2.1299 -0.0188 0.1359 C 0 0 0 0 0 0
8871 -2.1882 -1.4584 0.1623 O 0 0 0 0 0 0
8872 -0.7026 0.4280 -0.2096 C 0 0 0 0 0 0
8873 0.1961 0.0008 0.8317 O 0 0 0 0 0 0
8874 -0.6085 1.9462 -0.3387 C 0 0 0 0 0 0
8875 0.6945 2.3049 -0.7794 O 0 0 0 0 0 0
8876 0.8322 1.9787 -1.6794 H 0 0 0 0 0 0
8877 1 2 1 0 0 0
8878 1 3 1 0 0 0
8879 3 4 1 0 0 0
8880 4 6 1 0 0 0
8881 4 5 1 0 0 0
8882 5 11 1 0 0 0
8883 6 8 1 0 0 0
8884 6 7 1 0 0 0
8885 7 12 1 0 0 0
8886 8 11 1 0 0 0
8887 8 9 1 0 0 0
8888 9 10 1 0 0 0
8889 11 64 1 0 0 0
8890 12 13 1 0 0 0
8891 12 25 1 0 0 0
8892 13 18 1 0 0 0
8893 13 14 1 0 0 0
8894 14 17 1 0 0 0
8895 14 16 1 0 0 0
8896 14 15 1 0 0 0
8897 18 21 1 0 0 0
8898 18 19 1 0 0 0
8899 19 20 1 0 0 0
8900 21 24 1 0 0 0
8901 21 22 1 0 0 0
8902 22 23 1 0 0 0
8903 24 26 1 0 0 0
8904 24 25 1 0 0 0
8905 26 27 1 0 0 0
8906 27 30 1 0 0 0
8907 27 29 1 0 0 0
8908 27 28 1 0 0 0
8909 31 48 1 0 0 0
8910 31 44 1 0 0 0
8911 32 33 1 0 0 0
8912 32 49 1 0 0 0
8913 32 62 1 0 0 0
8914 33 38 1 0 0 0
8915 33 34 1 0 0 0
8916 34 37 1 0 0 0
8917 34 36 1 0 0 0
8918 34 35 1 0 0 0
8919 38 41 1 0 0 0
8920 38 39 1 0 0 0
8921 39 40 1 0 0 0
8922 41 48 1 0 0 0
8923 41 42 1 0 0 0
8924 42 43 1 0 0 0
8925 44 47 1 0 0 0
8926 44 46 1 0 0 0
8927 44 45 1 0 0 0
8928 48 49 1 0 0 0
8929 50 55 1 0 0 0
8930 50 65 1 0 0 0
8931 50 51 1 0 0 0
8932 51 54 1 0 0 0
8933 51 53 1 0 0 0
8934 51 52 1 0 0 0
8935 55 56 1 0 0 0
8936 56 61 1 0 0 0
8937 56 57 1 0 0 0
8938 57 60 1 0 0 0
8939 57 59 1 0 0 0
8940 57 58 1 0 0 0
8941 61 63 1 0 0 0
8942 61 62 1 0 0 0
8943 63 65 1 0 0 0
8944 63 64 1 0 0 0
8945 65 66 1 0 0 0
8946 66 67 1 0 0 0
8947 M END
8948 > <CHROM.0>
8949 54.43012056
8950
8951 > <CHROM.1>
8952 -63.43891967,173.78507443,-91.87409239,-75.80987078,62.79663693,-151.17215767
8953 54.51811822,61.74437863,67.68090233,172.80817056,70.35990796,-178.20995864
8954 74.78541278,-156.99871431,-170.34336949,-73.89484100,170.27126681,173.24258957
8955 -144.75839887,-133.05342200,107.80226249,-56.05488936,0.94798638,-0.47464533
8956 1.34284288,-0.18360466,0.31219772,2.79325396
8957
8958 > <Name>
8959 1NEM.B
8960
8961 > <RI>
8962 3.89357e+07
8963
8964 > <Rbt.Current_Directory>
8965 /tmp/tmpkSNM9f/job_working_directory/000/8/working
8966
8967 > <Rbt.Executable>
8968 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
8969
8970 > <Rbt.Library>
8971 libRbt.so (2013.1, Build901 2013/11/27)
8972
8973 > <Rbt.Parameter_File>
8974 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
8975
8976 > <Rbt.Receptor>
8977 new.prm
8978
8979 > <SCORE>
8980 -25.0761
8981
8982 > <SCORE.INTER>
8983 -32.2596
8984
8985 > <SCORE.INTER.CONST>
8986 1
8987
8988 > <SCORE.INTER.POLAR>
8989 -7.22103
8990
8991 > <SCORE.INTER.REPUL>
8992 1.32337
8993
8994 > <SCORE.INTER.ROT>
8995 9
8996
8997 > <SCORE.INTER.VDW>
8998 -28.725
8999
9000 > <SCORE.INTER.norm>
9001 -0.768086
9002
9003 > <SCORE.INTRA>
9004 7.10462
9005
9006 > <SCORE.INTRA.DIHEDRAL>
9007 7.38411
9008
9009 > <SCORE.INTRA.DIHEDRAL.0>
9010 22.4324
9011
9012 > <SCORE.INTRA.POLAR>
9013 0.175736
9014
9015 > <SCORE.INTRA.POLAR.0>
9016 -1.83749
9017
9018 > <SCORE.INTRA.REPUL>
9019 0
9020
9021 > <SCORE.INTRA.REPUL.0>
9022 0
9023
9024 > <SCORE.INTRA.VDW>
9025 2.81507
9026
9027 > <SCORE.INTRA.VDW.0>
9028 -7.61953
9029
9030 > <SCORE.INTRA.norm>
9031 0.169158
9032
9033 > <SCORE.RESTR>
9034 0
9035
9036 > <SCORE.RESTR.CAVITY>
9037 0
9038
9039 > <SCORE.RESTR.norm>
9040 0
9041
9042 > <SCORE.SYSTEM>
9043 0.0788326
9044
9045 > <SCORE.SYSTEM.CONST>
9046 0
9047
9048 > <SCORE.SYSTEM.DIHEDRAL>
9049 0.282373
9050
9051 > <SCORE.SYSTEM.POLAR>
9052 -0.0227958
9053
9054 > <SCORE.SYSTEM.VDW>
9055 0.0151522
9056
9057 > <SCORE.SYSTEM.norm>
9058 0.00187697
9059
9060 > <SCORE.heavy>
9061 42
9062
9063 > <SCORE.norm>
9064 -0.597051
9065
9066 $$$$
9067 1NEM.B
9068 rDOCK(R) 3D
9069 libRbt.so/2013.1/901 2013/11/27
9070 67 70 0 0 0 0 0 0 0 0999 V2000
9071 6.3515 3.1740 -0.1124 O 0 0 0 0 0 0
9072 6.5282 2.8066 0.7641 H 0 0 0 0 0 0
9073 5.1808 2.5622 -0.6577 C 0 0 0 0 0 0
9074 3.9931 2.5805 0.3034 C 0 0 0 0 0 0
9075 2.9051 1.8288 -0.2263 O 0 0 0 0 0 0
9076 4.2527 1.9151 1.6455 C 0 0 0 0 0 0
9077 5.1197 2.7771 2.3863 O 0 0 0 0 0 0
9078 2.8217 1.8091 2.1384 C 0 0 0 0 0 0
9079 2.2682 3.0870 2.4698 O 0 0 0 0 0 0
9080 2.8532 3.5403 3.0925 H 0 0 0 0 0 0
9081 2.1702 1.2664 0.8610 C 0 0 0 0 0 0
9082 5.5269 2.3139 3.6420 C 0 0 0 0 0 0
9083 6.5060 3.3213 4.2599 C 0 0 0 0 0 0
9084 7.6171 3.6000 3.3123 N 0 3 0 0 0 0
9085 8.1941 4.3419 3.6794 H 0 0 0 0 0 0
9086 8.1754 2.7675 3.1935 H 0 0 0 0 0 0
9087 7.2361 3.8796 2.4204 H 0 0 0 0 0 0
9088 7.0265 2.8180 5.6102 C 0 0 0 0 0 0
9089 5.9825 2.8687 6.5735 O 0 0 0 0 0 0
9090 5.5441 3.7294 6.5288 H 0 0 0 0 0 0
9091 7.5545 1.3844 5.4997 C 0 0 0 0 0 0
9092 8.7416 1.3542 4.7174 O 0 0 0 0 0 0
9093 9.4580 1.7880 5.2014 H 0 0 0 0 0 0
9094 6.4904 0.4929 4.8658 C 0 0 0 0 0 0
9095 6.1177 1.0223 3.5786 O 0 0 0 0 0 0
9096 6.9503 -0.9407 4.6676 C 0 0 0 0 0 0
9097 8.2652 -1.0106 3.9923 N 0 3 0 0 0 0
9098 8.9024 -1.5562 4.5526 H 0 0 0 0 0 0
9099 8.1562 -1.4455 3.0884 H 0 0 0 0 0 0
9100 8.6327 -0.0782 3.8755 H 0 0 0 0 0 0
9101 -4.7399 -0.1637 1.1197 C 0 0 0 0 0 0
9102 -1.4222 -0.4312 -0.5077 C 0 0 0 0 0 0
9103 -1.4227 0.8192 -1.3838 C 0 0 0 0 0 0
9104 -0.0369 1.1737 -1.7729 N 0 3 0 0 0 0
9105 0.4432 1.5746 -0.9807 H 0 0 0 0 0 0
9106 0.4499 0.3440 -2.0762 H 0 0 0 0 0 0
9107 -0.0603 1.8444 -2.5269 H 0 0 0 0 0 0
9108 -2.0497 1.9860 -0.6325 C 0 0 0 0 0 0
9109 -2.1149 3.1201 -1.4834 O 0 0 0 0 0 0
9110 -1.2245 3.3501 -1.7833 H 0 0 0 0 0 0
9111 -3.4508 1.5989 -0.1648 C 0 0 0 0 0 0
9112 -4.0163 2.6578 0.5971 O 0 0 0 0 0 0
9113 -3.7191 2.5890 1.5146 H 0 0 0 0 0 0
9114 -5.3277 -1.0754 0.1115 N 0 3 0 0 0 0
9115 -4.6372 -1.2869 -0.5941 H 0 0 0 0 0 0
9116 -5.6215 -1.9293 0.5615 H 0 0 0 0 0 0
9117 -6.1238 -0.6310 -0.3196 H 0 0 0 0 0 0
9118 -3.3714 0.3352 0.6896 C 0 0 0 0 0 0
9119 -2.7403 -0.7272 -0.0539 O 0 0 0 0 0 0
9120 1.5626 -3.1486 2.8690 C 0 0 0 0 0 0
9121 2.3818 -4.3316 3.2192 N 0 3 0 0 0 0
9122 3.0065 -4.0963 3.9755 H 0 0 0 0 0 0
9123 1.7767 -5.0872 3.5056 H 0 0 0 0 0 0
9124 2.9197 -4.6182 2.4153 H 0 0 0 0 0 0
9125 0.3165 -3.5848 2.1067 C 0 0 0 0 0 0
9126 -0.5347 -2.3779 1.7379 C 0 0 0 0 0 0
9127 -1.7041 -2.8605 1.0170 N 0 3 0 0 0 0
9128 -2.3430 -2.0954 0.8618 H 0 0 0 0 0 0
9129 -1.4171 -3.2450 0.1289 H 0 0 0 0 0 0
9130 -2.1622 -3.5761 1.5607 H 0 0 0 0 0 0
9131 0.2783 -1.4157 0.8749 C 0 0 0 0 0 0
9132 -0.5250 -0.2633 0.5538 O 0 0 0 0 0 0
9133 1.5475 -0.9642 1.6107 C 0 0 0 0 0 0
9134 2.3413 -0.1434 0.7328 O 0 0 0 0 0 0
9135 2.3909 -2.1572 2.0533 C 0 0 0 0 0 0
9136 3.4864 -1.6998 2.8350 O 0 0 0 0 0 0
9137 4.1875 -2.3660 2.8295 H 0 0 0 0 0 0
9138 1 2 1 0 0 0
9139 1 3 1 0 0 0
9140 3 4 1 0 0 0
9141 4 6 1 0 0 0
9142 4 5 1 0 0 0
9143 5 11 1 0 0 0
9144 6 8 1 0 0 0
9145 6 7 1 0 0 0
9146 7 12 1 0 0 0
9147 8 11 1 0 0 0
9148 8 9 1 0 0 0
9149 9 10 1 0 0 0
9150 11 64 1 0 0 0
9151 12 13 1 0 0 0
9152 12 25 1 0 0 0
9153 13 18 1 0 0 0
9154 13 14 1 0 0 0
9155 14 17 1 0 0 0
9156 14 16 1 0 0 0
9157 14 15 1 0 0 0
9158 18 21 1 0 0 0
9159 18 19 1 0 0 0
9160 19 20 1 0 0 0
9161 21 24 1 0 0 0
9162 21 22 1 0 0 0
9163 22 23 1 0 0 0
9164 24 26 1 0 0 0
9165 24 25 1 0 0 0
9166 26 27 1 0 0 0
9167 27 30 1 0 0 0
9168 27 29 1 0 0 0
9169 27 28 1 0 0 0
9170 31 48 1 0 0 0
9171 31 44 1 0 0 0
9172 32 33 1 0 0 0
9173 32 49 1 0 0 0
9174 32 62 1 0 0 0
9175 33 38 1 0 0 0
9176 33 34 1 0 0 0
9177 34 37 1 0 0 0
9178 34 36 1 0 0 0
9179 34 35 1 0 0 0
9180 38 41 1 0 0 0
9181 38 39 1 0 0 0
9182 39 40 1 0 0 0
9183 41 48 1 0 0 0
9184 41 42 1 0 0 0
9185 42 43 1 0 0 0
9186 44 47 1 0 0 0
9187 44 46 1 0 0 0
9188 44 45 1 0 0 0
9189 48 49 1 0 0 0
9190 50 55 1 0 0 0
9191 50 65 1 0 0 0
9192 50 51 1 0 0 0
9193 51 54 1 0 0 0
9194 51 53 1 0 0 0
9195 51 52 1 0 0 0
9196 55 56 1 0 0 0
9197 56 61 1 0 0 0
9198 56 57 1 0 0 0
9199 57 60 1 0 0 0
9200 57 59 1 0 0 0
9201 57 58 1 0 0 0
9202 61 63 1 0 0 0
9203 61 62 1 0 0 0
9204 63 65 1 0 0 0
9205 63 64 1 0 0 0
9206 65 66 1 0 0 0
9207 66 67 1 0 0 0
9208 M END
9209 > <CHROM.0>
9210 -62.35193059
9211
9212 > <CHROM.1>
9213 50.31187443,-173.40463238,-177.44161639,176.96239282,-53.43753336,-171.95546602
9214 173.33193139,-47.55834382,69.02813051,-49.84562078,125.26221973,87.81427647
9215 8.36696846,-138.65039471,-74.20884815,-58.68500432,-84.38815735,-160.24240383
9216 172.92068595,-81.10859182,95.98270401,79.48810967,2.23341749,0.59713664,1.79653503
9217 0.00639069,-0.42074146,-0.39150068
9218
9219 > <Name>
9220 1NEM.B
9221
9222 > <RI>
9223 3.89357e+07
9224
9225 > <Rbt.Current_Directory>
9226 /tmp/tmpkSNM9f/job_working_directory/000/8/working
9227
9228 > <Rbt.Executable>
9229 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
9230
9231 > <Rbt.Library>
9232 libRbt.so (2013.1, Build901 2013/11/27)
9233
9234 > <Rbt.Parameter_File>
9235 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
9236
9237 > <Rbt.Receptor>
9238 new.prm
9239
9240 > <SCORE>
9241 -25.0677
9242
9243 > <SCORE.INTER>
9244 -28.1572
9245
9246 > <SCORE.INTER.CONST>
9247 1
9248
9249 > <SCORE.INTER.POLAR>
9250 -5.79067
9251
9252 > <SCORE.INTER.REPUL>
9253 0.0736671
9254
9255 > <SCORE.INTER.ROT>
9256 9
9257
9258 > <SCORE.INTER.VDW>
9259 -23.2373
9260
9261 > <SCORE.INTER.norm>
9262 -0.67041
9263
9264 > <SCORE.INTRA>
9265 3.19714
9266
9267 > <SCORE.INTRA.DIHEDRAL>
9268 8.64685
9269
9270 > <SCORE.INTRA.DIHEDRAL.0>
9271 22.4324
9272
9273 > <SCORE.INTRA.POLAR>
9274 -1.4484
9275
9276 > <SCORE.INTRA.POLAR.0>
9277 -1.83749
9278
9279 > <SCORE.INTRA.REPUL>
9280 0.0688477
9281
9282 > <SCORE.INTRA.REPUL.0>
9283 0
9284
9285 > <SCORE.INTRA.VDW>
9286 3.45404
9287
9288 > <SCORE.INTRA.VDW.0>
9289 -7.61953
9290
9291 > <SCORE.INTRA.norm>
9292 0.0761223
9293
9294 > <SCORE.RESTR>
9295 0
9296
9297 > <SCORE.RESTR.CAVITY>
9298 0
9299
9300 > <SCORE.RESTR.norm>
9301 0
9302
9303 > <SCORE.SYSTEM>
9304 -0.107573
9305
9306 > <SCORE.SYSTEM.CONST>
9307 0
9308
9309 > <SCORE.SYSTEM.DIHEDRAL>
9310 0.162339
9311
9312 > <SCORE.SYSTEM.VDW>
9313 -0.188742
9314
9315 > <SCORE.SYSTEM.norm>
9316 -0.00256125
9317
9318 > <SCORE.heavy>
9319 42
9320
9321 > <SCORE.norm>
9322 -0.596849
9323
9324 $$$$
9325 1NEM.B
9326 rDOCK(R) 3D
9327 libRbt.so/2013.1/901 2013/11/27
9328 67 70 0 0 0 0 0 0 0 0999 V2000
9329 1.1469 -4.2732 2.6028 O 0 0 0 0 0 0
9330 0.9060 -3.7073 3.3486 H 0 0 0 0 0 0
9331 2.4458 -3.9103 2.1301 C 0 0 0 0 0 0
9332 2.4493 -2.6083 1.3305 C 0 0 0 0 0 0
9333 1.2824 -2.5125 0.5190 O 0 0 0 0 0 0
9334 2.3886 -1.3452 2.1746 C 0 0 0 0 0 0
9335 3.6627 -1.1937 2.8046 O 0 0 0 0 0 0
9336 2.0505 -0.3467 1.0834 C 0 0 0 0 0 0
9337 3.1474 -0.1313 0.1893 O 0 0 0 0 0 0
9338 2.8982 0.5266 -0.4744 H 0 0 0 0 0 0
9339 0.9401 -1.1336 0.3773 C 0 0 0 0 0 0
9340 3.7694 -0.1624 3.7439 C 0 0 0 0 0 0
9341 3.9756 1.1702 3.0111 C 0 0 0 0 0 0
9342 5.1247 1.0647 2.0737 N 0 3 0 0 0 0
9343 5.9268 0.6998 2.5649 H 0 0 0 0 0 0
9344 4.8843 0.4442 1.3147 H 0 0 0 0 0 0
9345 5.3426 1.9787 1.7049 H 0 0 0 0 0 0
9346 4.1624 2.3180 4.0087 C 0 0 0 0 0 0
9347 2.9299 2.5868 4.6639 O 0 0 0 0 0 0
9348 2.6192 1.7858 5.1075 H 0 0 0 0 0 0
9349 5.2338 1.9773 5.0491 C 0 0 0 0 0 0
9350 6.5174 1.9299 4.4390 O 0 0 0 0 0 0
9351 6.7871 2.8235 4.1855 H 0 0 0 0 0 0
9352 4.9137 0.6316 5.6938 C 0 0 0 0 0 0
9353 4.8197 -0.3839 4.6761 O 0 0 0 0 0 0
9354 5.9572 0.1879 6.7038 C 0 0 0 0 0 0
9355 5.4009 -0.7637 7.6911 N 0 3 0 0 0 0
9356 5.7792 -0.5608 8.6039 H 0 0 0 0 0 0
9357 4.3963 -0.6729 7.7164 H 0 0 0 0 0 0
9358 5.6475 -1.7053 7.4258 H 0 0 0 0 0 0
9359 -6.5449 -2.3217 3.7441 C 0 0 0 0 0 0
9360 -3.0144 -2.0951 2.6433 C 0 0 0 0 0 0
9361 -2.6272 -3.5711 2.5918 C 0 0 0 0 0 0
9362 -1.4243 -3.7568 1.7455 N 0 3 0 0 0 0
9363 -1.6022 -4.4771 1.0610 H 0 0 0 0 0 0
9364 -1.2077 -2.8917 1.2745 H 0 0 0 0 0 0
9365 -0.6439 -4.0287 2.3251 H 0 0 0 0 0 0
9366 -3.7751 -4.3953 2.0245 C 0 0 0 0 0 0
9367 -3.4325 -5.7724 2.0541 O 0 0 0 0 0 0
9368 -3.1970 -6.0269 2.9571 H 0 0 0 0 0 0
9369 -5.0367 -4.1499 2.8491 C 0 0 0 0 0 0
9370 -6.1300 -4.8622 2.2844 O 0 0 0 0 0 0
9371 -6.2401 -4.6029 1.3593 H 0 0 0 0 0 0
9372 -6.1726 -2.2789 5.1768 N 0 3 0 0 0 0
9373 -6.9940 -2.4350 5.7427 H 0 0 0 0 0 0
9374 -5.4905 -2.9973 5.3683 H 0 0 0 0 0 0
9375 -5.7805 -1.3757 5.3951 H 0 0 0 0 0 0
9376 -5.3503 -2.6551 2.8674 C 0 0 0 0 0 0
9377 -4.2217 -1.9179 3.3796 O 0 0 0 0 0 0
9378 -1.9175 1.9947 -0.6038 C 0 0 0 0 0 0
9379 -1.4207 3.3749 -0.8081 N 0 3 0 0 0 0
9380 -2.0293 4.0251 -0.3341 H 0 0 0 0 0 0
9381 -0.4865 3.4551 -0.4344 H 0 0 0 0 0 0
9382 -1.4071 3.5848 -1.7948 H 0 0 0 0 0 0
9383 -3.1729 2.0155 0.2609 C 0 0 0 0 0 0
9384 -3.6939 0.6022 0.4814 C 0 0 0 0 0 0
9385 -4.8885 0.6914 1.3091 N 0 3 0 0 0 0
9386 -5.5471 1.3249 0.8819 H 0 0 0 0 0 0
9387 -5.3077 -0.2229 1.3948 H 0 0 0 0 0 0
9388 -4.6381 1.0334 2.2244 H 0 0 0 0 0 0
9389 -2.6212 -0.2441 1.1628 C 0 0 0 0 0 0
9390 -3.1116 -1.5871 1.3423 O 0 0 0 0 0 0
9391 -1.3379 -0.2776 0.3212 C 0 0 0 0 0 0
9392 -0.3154 -0.9946 1.0389 O 0 0 0 0 0 0
9393 -0.8266 1.1302 0.0261 C 0 0 0 0 0 0
9394 0.2862 1.0557 -0.8552 O 0 0 0 0 0 0
9395 0.6886 1.9309 -0.9420 H 0 0 0 0 0 0
9396 1 2 1 0 0 0
9397 1 3 1 0 0 0
9398 3 4 1 0 0 0
9399 4 6 1 0 0 0
9400 4 5 1 0 0 0
9401 5 11 1 0 0 0
9402 6 8 1 0 0 0
9403 6 7 1 0 0 0
9404 7 12 1 0 0 0
9405 8 11 1 0 0 0
9406 8 9 1 0 0 0
9407 9 10 1 0 0 0
9408 11 64 1 0 0 0
9409 12 13 1 0 0 0
9410 12 25 1 0 0 0
9411 13 18 1 0 0 0
9412 13 14 1 0 0 0
9413 14 17 1 0 0 0
9414 14 16 1 0 0 0
9415 14 15 1 0 0 0
9416 18 21 1 0 0 0
9417 18 19 1 0 0 0
9418 19 20 1 0 0 0
9419 21 24 1 0 0 0
9420 21 22 1 0 0 0
9421 22 23 1 0 0 0
9422 24 26 1 0 0 0
9423 24 25 1 0 0 0
9424 26 27 1 0 0 0
9425 27 30 1 0 0 0
9426 27 29 1 0 0 0
9427 27 28 1 0 0 0
9428 31 48 1 0 0 0
9429 31 44 1 0 0 0
9430 32 33 1 0 0 0
9431 32 49 1 0 0 0
9432 32 62 1 0 0 0
9433 33 38 1 0 0 0
9434 33 34 1 0 0 0
9435 34 37 1 0 0 0
9436 34 36 1 0 0 0
9437 34 35 1 0 0 0
9438 38 41 1 0 0 0
9439 38 39 1 0 0 0
9440 39 40 1 0 0 0
9441 41 48 1 0 0 0
9442 41 42 1 0 0 0
9443 42 43 1 0 0 0
9444 44 47 1 0 0 0
9445 44 46 1 0 0 0
9446 44 45 1 0 0 0
9447 48 49 1 0 0 0
9448 50 55 1 0 0 0
9449 50 65 1 0 0 0
9450 50 51 1 0 0 0
9451 51 54 1 0 0 0
9452 51 53 1 0 0 0
9453 51 52 1 0 0 0
9454 55 56 1 0 0 0
9455 56 61 1 0 0 0
9456 56 57 1 0 0 0
9457 57 60 1 0 0 0
9458 57 59 1 0 0 0
9459 57 58 1 0 0 0
9460 61 63 1 0 0 0
9461 61 62 1 0 0 0
9462 63 65 1 0 0 0
9463 63 64 1 0 0 0
9464 65 66 1 0 0 0
9465 66 67 1 0 0 0
9466 M END
9467 > <CHROM.0>
9468 -174.26269092
9469
9470 > <CHROM.1>
9471 -74.97810144,-38.08713783,-173.37570090,-80.17707634,-178.52503008,-132.54355418
9472 -51.25946923,57.81124985,69.87221221,156.28145197,-140.65164835,79.78186294
9473 -156.97699977,-141.53286745,-128.65747159,55.67530917,-56.23143841,-0.43055836
9474 54.35562333,-127.76966601,179.01038504,65.87674918,0.04937114,-0.88978791
9475 2.39601526,-0.12717319,0.35430514,2.49636535
9476
9477 > <Name>
9478 1NEM.B
9479
9480 > <RI>
9481 3.89357e+07
9482
9483 > <Rbt.Current_Directory>
9484 /tmp/tmpkSNM9f/job_working_directory/000/8/working
9485
9486 > <Rbt.Executable>
9487 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
9488
9489 > <Rbt.Library>
9490 libRbt.so (2013.1, Build901 2013/11/27)
9491
9492 > <Rbt.Parameter_File>
9493 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
9494
9495 > <Rbt.Receptor>
9496 new.prm
9497
9498 > <SCORE>
9499 -24.6437
9500
9501 > <SCORE.INTER>
9502 -31.3217
9503
9504 > <SCORE.INTER.CONST>
9505 1
9506
9507 > <SCORE.INTER.POLAR>
9508 -6.87539
9509
9510 > <SCORE.INTER.REPUL>
9511 1.90611
9512
9513 > <SCORE.INTER.ROT>
9514 9
9515
9516 > <SCORE.INTER.VDW>
9517 -31.876
9518
9519 > <SCORE.INTER.norm>
9520 -0.745755
9521
9522 > <SCORE.INTRA>
9523 6.83937
9524
9525 > <SCORE.INTRA.DIHEDRAL>
9526 16.4398
9527
9528 > <SCORE.INTRA.DIHEDRAL.0>
9529 22.4324
9530
9531 > <SCORE.INTRA.POLAR>
9532 -1.557
9533
9534 > <SCORE.INTRA.POLAR.0>
9535 -1.83749
9536
9537 > <SCORE.INTRA.REPUL>
9538 0
9539
9540 > <SCORE.INTRA.REPUL.0>
9541 0
9542
9543 > <SCORE.INTRA.VDW>
9544 3.91326
9545
9546 > <SCORE.INTRA.VDW.0>
9547 -7.61953
9548
9549 > <SCORE.INTRA.norm>
9550 0.162842
9551
9552 > <SCORE.RESTR>
9553 0
9554
9555 > <SCORE.RESTR.CAVITY>
9556 0
9557
9558 > <SCORE.RESTR.norm>
9559 0
9560
9561 > <SCORE.SYSTEM>
9562 -0.161303
9563
9564 > <SCORE.SYSTEM.CONST>
9565 0
9566
9567 > <SCORE.SYSTEM.DIHEDRAL>
9568 0.291231
9569
9570 > <SCORE.SYSTEM.VDW>
9571 -0.306918
9572
9573 > <SCORE.SYSTEM.norm>
9574 -0.00384055
9575
9576 > <SCORE.heavy>
9577 42
9578
9579 > <SCORE.norm>
9580 -0.586754
9581
9582 $$$$
9583 1NEM.B
9584 rDOCK(R) 3D
9585 libRbt.so/2013.1/901 2013/11/27
9586 67 70 0 0 0 0 0 0 0 0999 V2000
9587 2.2388 -5.0312 2.7714 O 0 0 0 0 0 0
9588 1.7285 -5.6118 3.3518 H 0 0 0 0 0 0
9589 1.8041 -3.6813 2.9469 C 0 0 0 0 0 0
9590 2.1573 -2.7804 1.7643 C 0 0 0 0 0 0
9591 1.0662 -2.6960 0.8522 O 0 0 0 0 0 0
9592 2.4169 -1.3274 2.1289 C 0 0 0 0 0 0
9593 3.6782 -1.2767 2.7996 O 0 0 0 0 0 0
9594 2.3649 -0.7212 0.7391 C 0 0 0 0 0 0
9595 3.4915 -1.1004 -0.0584 O 0 0 0 0 0 0
9596 4.3016 -0.7582 0.3443 H 0 0 0 0 0 0
9597 1.0970 -1.4136 0.2253 C 0 0 0 0 0 0
9598 4.1559 -0.0021 3.1228 C 0 0 0 0 0 0
9599 5.6890 -0.0367 3.1839 C 0 0 0 0 0 0
9600 6.1389 -1.1176 4.1001 N 0 3 0 0 0 0
9601 5.4454 -1.8500 4.1222 H 0 0 0 0 0 0
9602 7.0156 -1.4947 3.7712 H 0 0 0 0 0 0
9603 6.2616 -0.7417 5.0288 H 0 0 0 0 0 0
9604 6.2492 1.3274 3.5996 C 0 0 0 0 0 0
9605 6.0671 2.2607 2.5430 O 0 0 0 0 0 0
9606 6.4550 1.9076 1.7307 H 0 0 0 0 0 0
9607 5.5610 1.8449 4.8665 C 0 0 0 0 0 0
9608 5.9214 1.0455 5.9860 O 0 0 0 0 0 0
9609 5.6681 1.4997 6.8015 H 0 0 0 0 0 0
9610 4.0472 1.8203 4.6748 C 0 0 0 0 0 0
9611 3.6211 0.4835 4.3473 O 0 0 0 0 0 0
9612 3.2801 2.2681 5.9065 C 0 0 0 0 0 0
9613 3.1408 1.1778 6.8972 N 0 3 0 0 0 0
9614 3.1395 0.2886 6.4208 H 0 0 0 0 0 0
9615 3.9142 1.2107 7.5443 H 0 0 0 0 0 0
9616 2.2743 1.2911 7.4016 H 0 0 0 0 0 0
9617 -6.0799 -0.6121 2.7058 C 0 0 0 0 0 0
9618 -2.9249 -1.9131 1.2634 C 0 0 0 0 0 0
9619 -3.2822 -3.3823 1.0517 C 0 0 0 0 0 0
9620 -2.3568 -3.9994 0.0718 N 0 3 0 0 0 0
9621 -1.4500 -4.1241 0.4973 H 0 0 0 0 0 0
9622 -2.7195 -4.8957 -0.2150 H 0 0 0 0 0 0
9623 -2.2704 -3.3980 -0.7343 H 0 0 0 0 0 0
9624 -4.7120 -3.5065 0.5425 C 0 0 0 0 0 0
9625 -5.0576 -4.8780 0.4239 O 0 0 0 0 0 0
9626 -5.9779 -4.9551 0.1362 H 0 0 0 0 0 0
9627 -5.6623 -2.8071 1.5120 C 0 0 0 0 0 0
9628 -6.9910 -2.8586 1.0087 O 0 0 0 0 0 0
9629 -7.0600 -2.2990 0.2232 H 0 0 0 0 0 0
9630 -5.7678 -1.0455 4.0870 N 0 3 0 0 0 0
9631 -4.7936 -1.3036 4.1467 H 0 0 0 0 0 0
9632 -5.9553 -0.2885 4.7272 H 0 0 0 0 0 0
9633 -6.3413 -1.8395 4.3275 H 0 0 0 0 0 0
9634 -5.2330 -1.3514 1.6846 C 0 0 0 0 0 0
9635 -3.8642 -1.2880 2.1341 O 0 0 0 0 0 0
9636 -0.9934 2.3190 -1.3105 C 0 0 0 0 0 0
9637 -0.4251 3.6865 -1.2981 N 0 3 0 0 0 0
9638 -1.1741 4.3619 -1.2740 H 0 0 0 0 0 0
9639 0.1576 3.8014 -0.4819 H 0 0 0 0 0 0
9640 0.1290 3.8281 -2.1291 H 0 0 0 0 0 0
9641 -2.4618 2.3612 -0.9030 C 0 0 0 0 0 0
9642 -3.0590 0.9610 -0.9092 C 0 0 0 0 0 0
9643 -4.4563 1.0704 -0.5146 N 0 3 0 0 0 0
9644 -4.5331 0.9606 0.4853 H 0 0 0 0 0 0
9645 -4.8118 1.9765 -0.7821 H 0 0 0 0 0 0
9646 -4.9925 0.3501 -0.9742 H 0 0 0 0 0 0
9647 -2.2885 0.0656 0.0583 C 0 0 0 0 0 0
9648 -2.8418 -1.2645 0.0255 O 0 0 0 0 0 0
9649 -0.8016 0.0092 -0.3188 C 0 0 0 0 0 0
9650 -0.0873 -0.7560 0.6705 O 0 0 0 0 0 0
9651 -0.1892 1.4060 -0.3864 C 0 0 0 0 0 0
9652 1.1487 1.3151 -0.8579 O 0 0 0 0 0 0
9653 1.5718 2.1827 -0.7985 H 0 0 0 0 0 0
9654 1 2 1 0 0 0
9655 1 3 1 0 0 0
9656 3 4 1 0 0 0
9657 4 6 1 0 0 0
9658 4 5 1 0 0 0
9659 5 11 1 0 0 0
9660 6 8 1 0 0 0
9661 6 7 1 0 0 0
9662 7 12 1 0 0 0
9663 8 11 1 0 0 0
9664 8 9 1 0 0 0
9665 9 10 1 0 0 0
9666 11 64 1 0 0 0
9667 12 13 1 0 0 0
9668 12 25 1 0 0 0
9669 13 18 1 0 0 0
9670 13 14 1 0 0 0
9671 14 17 1 0 0 0
9672 14 16 1 0 0 0
9673 14 15 1 0 0 0
9674 18 21 1 0 0 0
9675 18 19 1 0 0 0
9676 19 20 1 0 0 0
9677 21 24 1 0 0 0
9678 21 22 1 0 0 0
9679 22 23 1 0 0 0
9680 24 26 1 0 0 0
9681 24 25 1 0 0 0
9682 26 27 1 0 0 0
9683 27 30 1 0 0 0
9684 27 29 1 0 0 0
9685 27 28 1 0 0 0
9686 31 48 1 0 0 0
9687 31 44 1 0 0 0
9688 32 33 1 0 0 0
9689 32 49 1 0 0 0
9690 32 62 1 0 0 0
9691 33 38 1 0 0 0
9692 33 34 1 0 0 0
9693 34 37 1 0 0 0
9694 34 36 1 0 0 0
9695 34 35 1 0 0 0
9696 38 41 1 0 0 0
9697 38 39 1 0 0 0
9698 39 40 1 0 0 0
9699 41 48 1 0 0 0
9700 41 42 1 0 0 0
9701 42 43 1 0 0 0
9702 44 47 1 0 0 0
9703 44 46 1 0 0 0
9704 44 45 1 0 0 0
9705 48 49 1 0 0 0
9706 50 55 1 0 0 0
9707 50 65 1 0 0 0
9708 50 51 1 0 0 0
9709 51 54 1 0 0 0
9710 51 53 1 0 0 0
9711 51 52 1 0 0 0
9712 55 56 1 0 0 0
9713 56 61 1 0 0 0
9714 56 57 1 0 0 0
9715 57 60 1 0 0 0
9716 57 59 1 0 0 0
9717 57 58 1 0 0 0
9718 61 63 1 0 0 0
9719 61 62 1 0 0 0
9720 63 65 1 0 0 0
9721 63 64 1 0 0 0
9722 65 66 1 0 0 0
9723 66 67 1 0 0 0
9724 M END
9725 > <CHROM.0>
9726 -174.86605145
9727
9728 > <CHROM.1>
9729 -159.08206132,94.79349054,174.86830353,-152.85571550,-63.12397818,-138.96692569
9730 27.72873974,-54.27931675,165.99719299,-81.49248512,-28.75192617,72.73487497
9731 31.82840511,-169.72246348,72.54408555,177.63102155,-68.86524899,-15.43019222
9732 -91.52284792,-140.69729846,152.65437692,64.69269667,0.14386308,-0.62622294
9733 1.78946198,-0.04808126,0.38503789,2.64347019
9734
9735 > <Name>
9736 1NEM.B
9737
9738 > <RI>
9739 3.89357e+07
9740
9741 > <Rbt.Current_Directory>
9742 /tmp/tmpkSNM9f/job_working_directory/000/8/working
9743
9744 > <Rbt.Executable>
9745 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
9746
9747 > <Rbt.Library>
9748 libRbt.so (2013.1, Build901 2013/11/27)
9749
9750 > <Rbt.Parameter_File>
9751 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
9752
9753 > <Rbt.Receptor>
9754 new.prm
9755
9756 > <SCORE>
9757 -23.8119
9758
9759 > <SCORE.INTER>
9760 -35.5639
9761
9762 > <SCORE.INTER.CONST>
9763 1
9764
9765 > <SCORE.INTER.POLAR>
9766 -7.63125
9767
9768 > <SCORE.INTER.REPUL>
9769 1.99328
9770
9771 > <SCORE.INTER.ROT>
9772 9
9773
9774 > <SCORE.INTER.VDW>
9775 -33.984
9776
9777 > <SCORE.INTER.norm>
9778 -0.846759
9779
9780 > <SCORE.INTRA>
9781 11.9252
9782
9783 > <SCORE.INTRA.DIHEDRAL>
9784 15.8442
9785
9786 > <SCORE.INTRA.DIHEDRAL.0>
9787 22.4324
9788
9789 > <SCORE.INTRA.POLAR>
9790 0.269983
9791
9792 > <SCORE.INTRA.POLAR.0>
9793 -1.83749
9794
9795 > <SCORE.INTRA.REPUL>
9796 0
9797
9798 > <SCORE.INTRA.REPUL.0>
9799 0
9800
9801 > <SCORE.INTRA.VDW>
9802 3.08516
9803
9804 > <SCORE.INTRA.VDW.0>
9805 -7.61953
9806
9807 > <SCORE.INTRA.norm>
9808 0.283933
9809
9810 > <SCORE.RESTR>
9811 0
9812
9813 > <SCORE.RESTR.CAVITY>
9814 0
9815
9816 > <SCORE.RESTR.norm>
9817 0
9818
9819 > <SCORE.SYSTEM>
9820 -0.173227
9821
9822 > <SCORE.SYSTEM.CONST>
9823 0
9824
9825 > <SCORE.SYSTEM.DIHEDRAL>
9826 0.260506
9827
9828 > <SCORE.SYSTEM.VDW>
9829 -0.30348
9830
9831 > <SCORE.SYSTEM.norm>
9832 -0.00412445
9833
9834 > <SCORE.heavy>
9835 42
9836
9837 > <SCORE.norm>
9838 -0.56695
9839
9840 $$$$
9841 1NEM.B
9842 rDOCK(R) 3D
9843 libRbt.so/2013.1/901 2013/11/27
9844 67 70 0 0 0 0 0 0 0 0999 V2000
9845 4.8203 -0.0945 -1.0946 O 0 0 0 0 0 0
9846 4.9947 -0.0915 -0.1438 H 0 0 0 0 0 0
9847 3.4453 0.2175 -1.3272 C 0 0 0 0 0 0
9848 2.9367 1.3658 -0.4568 C 0 0 0 0 0 0
9849 1.5834 1.6774 -0.7747 O 0 0 0 0 0 0
9850 2.8806 1.0574 1.0309 C 0 0 0 0 0 0
9851 4.2272 1.0280 1.5096 O 0 0 0 0 0 0
9852 2.0272 2.2273 1.4836 C 0 0 0 0 0 0
9853 2.7284 3.4724 1.3989 O 0 0 0 0 0 0
9854 2.9742 3.6423 0.4789 H 0 0 0 0 0 0
9855 0.9395 2.1591 0.4051 C 0 0 0 0 0 0
9856 4.4262 0.4322 2.7597 C 0 0 0 0 0 0
9857 3.8432 1.3398 3.8513 C 0 0 0 0 0 0
9858 4.3988 2.7129 3.7239 N 0 3 0 0 0 0
9859 4.4960 3.1227 4.6407 H 0 0 0 0 0 0
9860 5.3029 2.6703 3.2772 H 0 0 0 0 0 0
9861 3.7746 3.2777 3.1670 H 0 0 0 0 0 0
9862 4.0993 0.7525 5.2431 C 0 0 0 0 0 0
9863 3.2933 -0.4034 5.4294 O 0 0 0 0 0 0
9864 3.4985 -1.0535 4.7436 H 0 0 0 0 0 0
9865 5.5751 0.3848 5.4250 C 0 0 0 0 0 0
9866 6.3750 1.5596 5.4696 O 0 0 0 0 0 0
9867 6.3908 1.9723 4.5949 H 0 0 0 0 0 0
9868 6.0269 -0.5095 4.2739 C 0 0 0 0 0 0
9869 5.7974 0.1612 3.0195 O 0 0 0 0 0 0
9870 7.4978 -0.8801 4.3450 C 0 0 0 0 0 0
9871 7.8526 -1.4856 5.6478 N 0 3 0 0 0 0
9872 8.8264 -1.7488 5.6422 H 0 0 0 0 0 0
9873 7.6901 -0.8162 6.3850 H 0 0 0 0 0 0
9874 7.2832 -2.3037 5.8040 H 0 0 0 0 0 0
9875 -3.3554 -2.6688 3.4639 C 0 0 0 0 0 0
9876 -0.4148 -1.7287 1.4154 C 0 0 0 0 0 0
9877 0.3624 -3.0427 1.3962 C 0 0 0 0 0 0
9878 1.3284 -3.0511 0.2718 N 0 3 0 0 0 0
9879 1.2837 -3.9402 -0.2040 H 0 0 0 0 0 0
9880 1.0983 -2.3120 -0.3748 H 0 0 0 0 0 0
9881 2.2616 -2.9070 0.6289 H 0 0 0 0 0 0
9882 -0.5957 -4.2169 1.2466 C 0 0 0 0 0 0
9883 0.1307 -5.4347 1.3081 O 0 0 0 0 0 0
9884 -0.4553 -6.1714 1.0854 H 0 0 0 0 0 0
9885 -1.6387 -4.1704 2.3610 C 0 0 0 0 0 0
9886 -2.5782 -5.2235 2.1885 O 0 0 0 0 0 0
9887 -2.1480 -6.0713 2.3651 H 0 0 0 0 0 0
9888 -4.4764 -3.6287 3.3417 N 0 3 0 0 0 0
9889 -5.0893 -3.3369 2.5943 H 0 0 0 0 0 0
9890 -4.1116 -4.5472 3.1385 H 0 0 0 0 0 0
9891 -4.9918 -3.6553 4.2081 H 0 0 0 0 0 0
9892 -2.3611 -2.8250 2.3264 C 0 0 0 0 0 0
9893 -1.4087 -1.7477 2.4366 O 0 0 0 0 0 0
9894 -3.0223 1.8338 -1.5169 C 0 0 0 0 0 0
9895 -3.9125 3.0120 -1.6309 N 0 3 0 0 0 0
9896 -3.6801 3.6801 -0.9116 H 0 0 0 0 0 0
9897 -3.7916 3.4386 -2.5377 H 0 0 0 0 0 0
9898 -4.8721 2.7204 -1.5220 H 0 0 0 0 0 0
9899 -3.8282 0.6109 -1.0936 C 0 0 0 0 0 0
9900 -2.9251 -0.6082 -0.9701 C 0 0 0 0 0 0
9901 -3.7519 -1.7367 -0.5665 N 0 3 0 0 0 0
9902 -4.5197 -1.4062 -0.0018 H 0 0 0 0 0 0
9903 -4.1129 -2.2002 -1.3874 H 0 0 0 0 0 0
9904 -3.1958 -2.3861 -0.0312 H 0 0 0 0 0 0
9905 -1.8307 -0.3391 0.0602 C 0 0 0 0 0 0
9906 -0.9639 -1.4866 0.1505 O 0 0 0 0 0 0
9907 -1.0054 0.8944 -0.3318 C 0 0 0 0 0 0
9908 -0.0529 1.1817 0.7098 O 0 0 0 0 0 0
9909 -1.8929 2.1208 -0.5288 C 0 0 0 0 0 0
9910 -1.1068 3.2030 -1.0096 O 0 0 0 0 0 0
9911 -1.6422 4.0082 -1.0276 H 0 0 0 0 0 0
9912 1 2 1 0 0 0
9913 1 3 1 0 0 0
9914 3 4 1 0 0 0
9915 4 6 1 0 0 0
9916 4 5 1 0 0 0
9917 5 11 1 0 0 0
9918 6 8 1 0 0 0
9919 6 7 1 0 0 0
9920 7 12 1 0 0 0
9921 8 11 1 0 0 0
9922 8 9 1 0 0 0
9923 9 10 1 0 0 0
9924 11 64 1 0 0 0
9925 12 13 1 0 0 0
9926 12 25 1 0 0 0
9927 13 18 1 0 0 0
9928 13 14 1 0 0 0
9929 14 17 1 0 0 0
9930 14 16 1 0 0 0
9931 14 15 1 0 0 0
9932 18 21 1 0 0 0
9933 18 19 1 0 0 0
9934 19 20 1 0 0 0
9935 21 24 1 0 0 0
9936 21 22 1 0 0 0
9937 22 23 1 0 0 0
9938 24 26 1 0 0 0
9939 24 25 1 0 0 0
9940 26 27 1 0 0 0
9941 27 30 1 0 0 0
9942 27 29 1 0 0 0
9943 27 28 1 0 0 0
9944 31 48 1 0 0 0
9945 31 44 1 0 0 0
9946 32 33 1 0 0 0
9947 32 49 1 0 0 0
9948 32 62 1 0 0 0
9949 33 38 1 0 0 0
9950 33 34 1 0 0 0
9951 34 37 1 0 0 0
9952 34 36 1 0 0 0
9953 34 35 1 0 0 0
9954 38 41 1 0 0 0
9955 38 39 1 0 0 0
9956 39 40 1 0 0 0
9957 41 48 1 0 0 0
9958 41 42 1 0 0 0
9959 42 43 1 0 0 0
9960 44 47 1 0 0 0
9961 44 46 1 0 0 0
9962 44 45 1 0 0 0
9963 48 49 1 0 0 0
9964 50 55 1 0 0 0
9965 50 65 1 0 0 0
9966 50 51 1 0 0 0
9967 51 54 1 0 0 0
9968 51 53 1 0 0 0
9969 51 52 1 0 0 0
9970 55 56 1 0 0 0
9971 56 61 1 0 0 0
9972 56 57 1 0 0 0
9973 57 60 1 0 0 0
9974 57 59 1 0 0 0
9975 57 58 1 0 0 0
9976 61 63 1 0 0 0
9977 61 62 1 0 0 0
9978 63 65 1 0 0 0
9979 63 64 1 0 0 0
9980 65 66 1 0 0 0
9981 66 67 1 0 0 0
9982 M END
9983 > <CHROM.0>
9984 63.90618481
9985
9986 > <CHROM.1>
9987 43.14776387,177.16733538,-164.20262900,-70.86292871,61.45150221,-56.24272792
9988 -146.16383416,58.56465849,-69.48098810,54.03829374,177.86867569,-65.83349102
9989 -73.46202930,174.37945725,-135.05724742,-171.82062090,69.48582799,112.63708064
9990 -30.83481843,-147.38004283,169.90995463,64.96448863,1.09992931,-0.29695949
9991 1.59048847,-0.03794358,-0.43604659,-0.54001734
9992
9993 > <Name>
9994 1NEM.B
9995
9996 > <RI>
9997 3.89357e+07
9998
9999 > <Rbt.Current_Directory>
10000 /tmp/tmpkSNM9f/job_working_directory/000/8/working
10001
10002 > <Rbt.Executable>
10003 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
10004
10005 > <Rbt.Library>
10006 libRbt.so (2013.1, Build901 2013/11/27)
10007
10008 > <Rbt.Parameter_File>
10009 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
10010
10011 > <Rbt.Receptor>
10012 new.prm
10013
10014 > <SCORE>
10015 -23.6857
10016
10017 > <SCORE.INTER>
10018 -26.4061
10019
10020 > <SCORE.INTER.CONST>
10021 1
10022
10023 > <SCORE.INTER.POLAR>
10024 -6.70087
10025
10026 > <SCORE.INTER.REPUL>
10027 1.77442
10028
10029 > <SCORE.INTER.ROT>
10030 9
10031
10032 > <SCORE.INTER.VDW>
10033 -26.8953
10034
10035 > <SCORE.INTER.norm>
10036 -0.628718
10037
10038 > <SCORE.INTRA>
10039 2.58089
10040
10041 > <SCORE.INTRA.DIHEDRAL>
10042 -1.28437
10043
10044 > <SCORE.INTRA.DIHEDRAL.0>
10045 22.4324
10046
10047 > <SCORE.INTRA.POLAR>
10048 -0.893394
10049
10050 > <SCORE.INTRA.POLAR.0>
10051 -1.83749
10052
10053 > <SCORE.INTRA.REPUL>
10054 0
10055
10056 > <SCORE.INTRA.REPUL.0>
10057 0
10058
10059 > <SCORE.INTRA.VDW>
10060 6.26062
10061
10062 > <SCORE.INTRA.VDW.0>
10063 -7.61953
10064
10065 > <SCORE.INTRA.norm>
10066 0.0614499
10067
10068 > <SCORE.RESTR>
10069 0
10070
10071 > <SCORE.RESTR.CAVITY>
10072 0
10073
10074 > <SCORE.RESTR.norm>
10075 0
10076
10077 > <SCORE.SYSTEM>
10078 0.139587
10079
10080 > <SCORE.SYSTEM.CONST>
10081 0
10082
10083 > <SCORE.SYSTEM.DIHEDRAL>
10084 0.208304
10085
10086 > <SCORE.SYSTEM.POLAR>
10087 -0.000353197
10088
10089 > <SCORE.SYSTEM.VDW>
10090 0.0366357
10091
10092 > <SCORE.SYSTEM.norm>
10093 0.0033235
10094
10095 > <SCORE.heavy>
10096 42
10097
10098 > <SCORE.norm>
10099 -0.563944
10100
10101 $$$$
10102 1NEM.B
10103 rDOCK(R) 3D
10104 libRbt.so/2013.1/901 2013/11/27
10105 67 70 0 0 0 0 0 0 0 0999 V2000
10106 3.5180 -3.6898 3.1282 O 0 0 0 0 0 0
10107 3.6275 -2.7854 3.4515 H 0 0 0 0 0 0
10108 2.3784 -3.7532 2.2684 C 0 0 0 0 0 0
10109 2.3407 -2.6232 1.2406 C 0 0 0 0 0 0
10110 1.1029 -2.6251 0.5352 O 0 0 0 0 0 0
10111 2.3991 -1.2243 1.8333 C 0 0 0 0 0 0
10112 3.7327 -1.0182 2.3049 O 0 0 0 0 0 0
10113 1.9843 -0.4304 0.6088 C 0 0 0 0 0 0
10114 2.9939 -0.4352 -0.4059 O 0 0 0 0 0 0
10115 3.0896 -1.3296 -0.7616 H 0 0 0 0 0 0
10116 0.7879 -1.2819 0.1678 C 0 0 0 0 0 0
10117 4.4387 0.0389 1.7207 C 0 0 0 0 0 0
10118 5.7739 0.2227 2.4549 C 0 0 0 0 0 0
10119 5.5373 0.3680 3.9154 N 0 3 0 0 0 0
10120 4.8130 -0.2723 4.2040 H 0 0 0 0 0 0
10121 6.3885 0.1606 4.4167 H 0 0 0 0 0 0
10122 5.2502 1.3144 4.1169 H 0 0 0 0 0 0
10123 6.5496 1.4150 1.8857 C 0 0 0 0 0 0
10124 7.0270 1.0974 0.5851 O 0 0 0 0 0 0
10125 6.2780 0.9023 0.0055 H 0 0 0 0 0 0
10126 5.6688 2.6664 1.8184 C 0 0 0 0 0 0
10127 5.3700 3.1313 3.1286 O 0 0 0 0 0 0
10128 4.7819 3.8971 3.0728 H 0 0 0 0 0 0
10129 4.3767 2.3450 1.0727 C 0 0 0 0 0 0
10130 3.6991 1.2530 1.7242 O 0 0 0 0 0 0
10131 3.4160 3.5192 1.0052 C 0 0 0 0 0 0
10132 2.4454 3.3758 -0.1026 N 0 3 0 0 0 0
10133 1.8664 4.2004 -0.1512 H 0 0 0 0 0 0
10134 2.9430 3.2633 -0.9731 H 0 0 0 0 0 0
10135 1.8660 2.5663 0.0613 H 0 0 0 0 0 0
10136 -3.3843 -3.1491 4.8080 C 0 0 0 0 0 0
10137 -2.4273 -2.3950 1.3091 C 0 0 0 0 0 0
10138 -2.9205 -3.6495 0.5924 C 0 0 0 0 0 0
10139 -3.0676 -3.3870 -0.8592 N 0 3 0 0 0 0
10140 -3.6600 -4.0931 -1.2707 H 0 0 0 0 0 0
10141 -3.4830 -2.4782 -0.9961 H 0 0 0 0 0 0
10142 -2.1594 -3.4114 -1.2992 H 0 0 0 0 0 0
10143 -4.2624 -4.0872 1.1642 C 0 0 0 0 0 0
10144 -4.6725 -5.2963 0.5442 O 0 0 0 0 0 0
10145 -4.0291 -5.9923 0.7373 H 0 0 0 0 0 0
10146 -4.1342 -4.2874 2.6726 C 0 0 0 0 0 0
10147 -5.3992 -4.6290 3.2245 O 0 0 0 0 0 0
10148 -5.6921 -5.4753 2.8597 H 0 0 0 0 0 0
10149 -2.4230 -4.2373 5.0988 N 0 3 0 0 0 0
10150 -2.6557 -5.0489 4.5451 H 0 0 0 0 0 0
10151 -1.4892 -3.9307 4.8705 H 0 0 0 0 0 0
10152 -2.4696 -4.4739 6.0781 H 0 0 0 0 0 0
10153 -3.6226 -2.9997 3.3155 C 0 0 0 0 0 0
10154 -2.3698 -2.6103 2.7167 O 0 0 0 0 0 0
10155 -1.6035 2.4149 -0.2426 C 0 0 0 0 0 0
10156 -0.9674 3.7506 -0.1743 N 0 3 0 0 0 0
10157 -1.6817 4.4628 -0.1556 H 0 0 0 0 0 0
10158 -0.4072 3.8142 0.6630 H 0 0 0 0 0 0
10159 -0.3795 3.8850 -0.9830 H 0 0 0 0 0 0
10160 -2.9011 2.4142 0.5575 C 0 0 0 0 0 0
10161 -3.5653 1.0457 0.4981 C 0 0 0 0 0 0
10162 -4.7939 1.1122 1.2768 N 0 3 0 0 0 0
10163 -4.5742 1.3507 2.2320 H 0 0 0 0 0 0
10164 -5.4028 1.8157 0.8855 H 0 0 0 0 0 0
10165 -5.2562 0.2160 1.2517 H 0 0 0 0 0 0
10166 -2.6201 -0.0130 1.0613 C 0 0 0 0 0 0
10167 -3.2449 -1.3086 0.9755 O 0 0 0 0 0 0
10168 -1.2974 -0.0316 0.2827 C 0 0 0 0 0 0
10169 -0.3921 -0.9647 0.9027 O 0 0 0 0 0 0
10170 -0.6388 1.3456 0.2674 C 0 0 0 0 0 0
10171 0.5131 1.3113 -0.5647 O 0 0 0 0 0 0
10172 0.2462 1.1424 -1.4788 H 0 0 0 0 0 0
10173 1 2 1 0 0 0
10174 1 3 1 0 0 0
10175 3 4 1 0 0 0
10176 4 6 1 0 0 0
10177 4 5 1 0 0 0
10178 5 11 1 0 0 0
10179 6 8 1 0 0 0
10180 6 7 1 0 0 0
10181 7 12 1 0 0 0
10182 8 11 1 0 0 0
10183 8 9 1 0 0 0
10184 9 10 1 0 0 0
10185 11 64 1 0 0 0
10186 12 13 1 0 0 0
10187 12 25 1 0 0 0
10188 13 18 1 0 0 0
10189 13 14 1 0 0 0
10190 14 17 1 0 0 0
10191 14 16 1 0 0 0
10192 14 15 1 0 0 0
10193 18 21 1 0 0 0
10194 18 19 1 0 0 0
10195 19 20 1 0 0 0
10196 21 24 1 0 0 0
10197 21 22 1 0 0 0
10198 22 23 1 0 0 0
10199 24 26 1 0 0 0
10200 24 25 1 0 0 0
10201 26 27 1 0 0 0
10202 27 30 1 0 0 0
10203 27 29 1 0 0 0
10204 27 28 1 0 0 0
10205 31 48 1 0 0 0
10206 31 44 1 0 0 0
10207 32 33 1 0 0 0
10208 32 49 1 0 0 0
10209 32 62 1 0 0 0
10210 33 38 1 0 0 0
10211 33 34 1 0 0 0
10212 34 37 1 0 0 0
10213 34 36 1 0 0 0
10214 34 35 1 0 0 0
10215 38 41 1 0 0 0
10216 38 39 1 0 0 0
10217 39 40 1 0 0 0
10218 41 48 1 0 0 0
10219 41 42 1 0 0 0
10220 42 43 1 0 0 0
10221 44 47 1 0 0 0
10222 44 46 1 0 0 0
10223 44 45 1 0 0 0
10224 48 49 1 0 0 0
10225 50 55 1 0 0 0
10226 50 65 1 0 0 0
10227 50 51 1 0 0 0
10228 51 54 1 0 0 0
10229 51 53 1 0 0 0
10230 51 52 1 0 0 0
10231 55 56 1 0 0 0
10232 56 61 1 0 0 0
10233 56 57 1 0 0 0
10234 57 60 1 0 0 0
10235 57 59 1 0 0 0
10236 57 58 1 0 0 0
10237 61 63 1 0 0 0
10238 61 62 1 0 0 0
10239 63 65 1 0 0 0
10240 63 64 1 0 0 0
10241 65 66 1 0 0 0
10242 66 67 1 0 0 0
10243 M END
10244 > <CHROM.0>
10245 -57.35016900
10246
10247 > <CHROM.1>
10248 46.74200265,-172.03880216,119.40300567,173.23377881,67.06975316,-149.23016860
10249 40.02989437,60.40353892,-177.49629073,158.70608629,-176.33281666,57.62218139
10250 -45.15658773,-153.69571625,-161.83547413,62.05534777,63.41458645,-34.97006659
10251 -60.15213011,172.63901096,169.03406528,-57.40933290,0.36934972,-0.65863782
10252 1.44144499,-0.44818047,0.16573617,2.75409067
10253
10254 > <Name>
10255 1NEM.B
10256
10257 > <RI>
10258 3.89357e+07
10259
10260 > <Rbt.Current_Directory>
10261 /tmp/tmpkSNM9f/job_working_directory/000/8/working
10262
10263 > <Rbt.Executable>
10264 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
10265
10266 > <Rbt.Library>
10267 libRbt.so (2013.1, Build901 2013/11/27)
10268
10269 > <Rbt.Parameter_File>
10270 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
10271
10272 > <Rbt.Receptor>
10273 new.prm
10274
10275 > <SCORE>
10276 -23.2101
10277
10278 > <SCORE.INTER>
10279 -29.8428
10280
10281 > <SCORE.INTER.CONST>
10282 1
10283
10284 > <SCORE.INTER.POLAR>
10285 -5.73205
10286
10287 > <SCORE.INTER.REPUL>
10288 0.793774
10289
10290 > <SCORE.INTER.ROT>
10291 9
10292
10293 > <SCORE.INTER.VDW>
10294 -28.7227
10295
10296 > <SCORE.INTER.norm>
10297 -0.710542
10298
10299 > <SCORE.INTRA>
10300 6.68809
10301
10302 > <SCORE.INTRA.DIHEDRAL>
10303 -0.860694
10304
10305 > <SCORE.INTRA.DIHEDRAL.0>
10306 22.4324
10307
10308 > <SCORE.INTRA.POLAR>
10309 -0.881533
10310
10311 > <SCORE.INTRA.POLAR.0>
10312 -1.83749
10313
10314 > <SCORE.INTRA.REPUL>
10315 0
10316
10317 > <SCORE.INTRA.REPUL.0>
10318 0
10319
10320 > <SCORE.INTRA.VDW>
10321 10.1156
10322
10323 > <SCORE.INTRA.VDW.0>
10324 -7.61953
10325
10326 > <SCORE.INTRA.norm>
10327 0.15924
10328
10329 > <SCORE.RESTR>
10330 0
10331
10332 > <SCORE.RESTR.CAVITY>
10333 0
10334
10335 > <SCORE.RESTR.norm>
10336 0
10337
10338 > <SCORE.SYSTEM>
10339 -0.055437
10340
10341 > <SCORE.SYSTEM.CONST>
10342 0
10343
10344 > <SCORE.SYSTEM.DIHEDRAL>
10345 0.169393
10346
10347 > <SCORE.SYSTEM.VDW>
10348 -0.140134
10349
10350 > <SCORE.SYSTEM.norm>
10351 -0.00131993
10352
10353 > <SCORE.heavy>
10354 42
10355
10356 > <SCORE.norm>
10357 -0.552622
10358
10359 $$$$
10360 1NEM.B
10361 rDOCK(R) 3D
10362 libRbt.so/2013.1/901 2013/11/27
10363 67 70 0 0 0 0 0 0 0 0999 V2000
10364 -2.8740 -0.8992 0.7050 O 0 0 0 0 0 0
10365 -3.1348 -1.0821 1.6177 H 0 0 0 0 0 0
10366 -2.4605 -2.1137 0.0757 C 0 0 0 0 0 0
10367 -1.3873 -2.8616 0.8654 C 0 0 0 0 0 0
10368 -0.0880 -2.3894 0.5213 O 0 0 0 0 0 0
10369 -1.4447 -2.6513 2.3701 C 0 0 0 0 0 0
10370 -2.5826 -3.3672 2.8559 O 0 0 0 0 0 0
10371 -0.0843 -3.2118 2.7400 C 0 0 0 0 0 0
10372 -0.0223 -4.6325 2.5759 O 0 0 0 0 0 0
10373 -0.7641 -5.0436 3.0410 H 0 0 0 0 0 0
10374 0.7590 -2.5184 1.6634 C 0 0 0 0 0 0
10375 -3.4478 -2.6572 3.6953 C 0 0 0 0 0 0
10376 -4.3667 -3.6449 4.4270 C 0 0 0 0 0 0
10377 -5.0450 -4.5332 3.4466 N 0 3 0 0 0 0
10378 -5.4937 -5.2931 3.9356 H 0 0 0 0 0 0
10379 -5.7384 -4.0052 2.9373 H 0 0 0 0 0 0
10380 -4.3633 -4.9038 2.8011 H 0 0 0 0 0 0
10381 -5.3748 -2.9011 5.3089 C 0 0 0 0 0 0
10382 -4.7024 -2.3230 6.4199 O 0 0 0 0 0 0
10383 -4.0723 -1.6601 6.1061 H 0 0 0 0 0 0
10384 -6.0978 -1.8057 4.5191 C 0 0 0 0 0 0
10385 -6.9571 -2.3844 3.5451 O 0 0 0 0 0 0
10386 -7.7855 -2.6541 3.9653 H 0 0 0 0 0 0
10387 -5.0732 -0.9024 3.8386 C 0 0 0 0 0 0
10388 -4.2176 -1.6922 2.9900 O 0 0 0 0 0 0
10389 -5.7049 0.1841 2.9861 C 0 0 0 0 0 0
10390 -4.7261 0.8017 2.0640 N 0 3 0 0 0 0
10391 -5.1328 1.6231 1.6427 H 0 0 0 0 0 0
10392 -3.8983 1.0631 2.5782 H 0 0 0 0 0 0
10393 -4.4801 0.1400 1.3432 H 0 0 0 0 0 0
10394 0.0768 4.7419 1.0658 C 0 0 0 0 0 0
10395 0.2871 1.1198 0.3155 C 0 0 0 0 0 0
10396 -0.4278 1.0566 -1.0321 C 0 0 0 0 0 0
10397 -0.0698 -0.1929 -1.7448 N 0 3 0 0 0 0
10398 -0.7080 -0.3366 -2.5136 H 0 0 0 0 0 0
10399 0.8718 -0.1202 -2.0988 H 0 0 0 0 0 0
10400 -0.1301 -0.9731 -1.1071 H 0 0 0 0 0 0
10401 -0.0400 2.2546 -1.8886 C 0 0 0 0 0 0
10402 -0.7693 2.2256 -3.1058 O 0 0 0 0 0 0
10403 -0.6858 3.0795 -3.5524 H 0 0 0 0 0 0
10404 -0.3384 3.5446 -1.1279 C 0 0 0 0 0 0
10405 0.0848 4.6661 -1.8925 O 0 0 0 0 0 0
10406 1.0097 4.5502 -2.1497 H 0 0 0 0 0 0
10407 0.4884 4.5393 2.4738 N 0 3 0 0 0 0
10408 0.4808 3.5527 2.6880 H 0 0 0 0 0 0
10409 1.4190 4.9056 2.6079 H 0 0 0 0 0 0
10410 -0.1540 5.0208 3.0842 H 0 0 0 0 0 0
10411 0.3961 3.5276 0.2113 C 0 0 0 0 0 0
10412 0.0210 2.3586 0.9679 O 0 0 0 0 0 0
10413 4.7178 -0.4432 2.7528 C 0 0 0 0 0 0
10414 5.5217 -0.6312 3.9824 N 0 3 0 0 0 0
10415 6.4299 -0.2098 3.8583 H 0 0 0 0 0 0
10416 5.0519 -0.1943 4.7617 H 0 0 0 0 0 0
10417 5.6305 -1.6173 4.1656 H 0 0 0 0 0 0
10418 4.6713 1.0346 2.3816 C 0 0 0 0 0 0
10419 3.8458 1.2433 1.1197 C 0 0 0 0 0 0
10420 3.8421 2.6682 0.8198 N 0 3 0 0 0 0
10421 3.6648 3.1894 1.6651 H 0 0 0 0 0 0
10422 4.7392 2.9349 0.4416 H 0 0 0 0 0 0
10423 3.1201 2.8673 0.1442 H 0 0 0 0 0 0
10424 2.4249 0.7296 1.3402 C 0 0 0 0 0 0
10425 1.6584 0.9049 0.1327 O 0 0 0 0 0 0
10426 2.4369 -0.7561 1.7260 C 0 0 0 0 0 0
10427 1.0942 -1.1813 2.0279 O 0 0 0 0 0 0
10428 3.3122 -1.0080 2.9511 C 0 0 0 0 0 0
10429 3.3938 -2.4057 3.1966 O 0 0 0 0 0 0
10430 3.6580 -2.5576 4.1144 H 0 0 0 0 0 0
10431 1 2 1 0 0 0
10432 1 3 1 0 0 0
10433 3 4 1 0 0 0
10434 4 6 1 0 0 0
10435 4 5 1 0 0 0
10436 5 11 1 0 0 0
10437 6 8 1 0 0 0
10438 6 7 1 0 0 0
10439 7 12 1 0 0 0
10440 8 11 1 0 0 0
10441 8 9 1 0 0 0
10442 9 10 1 0 0 0
10443 11 64 1 0 0 0
10444 12 13 1 0 0 0
10445 12 25 1 0 0 0
10446 13 18 1 0 0 0
10447 13 14 1 0 0 0
10448 14 17 1 0 0 0
10449 14 16 1 0 0 0
10450 14 15 1 0 0 0
10451 18 21 1 0 0 0
10452 18 19 1 0 0 0
10453 19 20 1 0 0 0
10454 21 24 1 0 0 0
10455 21 22 1 0 0 0
10456 22 23 1 0 0 0
10457 24 26 1 0 0 0
10458 24 25 1 0 0 0
10459 26 27 1 0 0 0
10460 27 30 1 0 0 0
10461 27 29 1 0 0 0
10462 27 28 1 0 0 0
10463 31 48 1 0 0 0
10464 31 44 1 0 0 0
10465 32 33 1 0 0 0
10466 32 49 1 0 0 0
10467 32 62 1 0 0 0
10468 33 38 1 0 0 0
10469 33 34 1 0 0 0
10470 34 37 1 0 0 0
10471 34 36 1 0 0 0
10472 34 35 1 0 0 0
10473 38 41 1 0 0 0
10474 38 39 1 0 0 0
10475 39 40 1 0 0 0
10476 41 48 1 0 0 0
10477 41 42 1 0 0 0
10478 42 43 1 0 0 0
10479 44 47 1 0 0 0
10480 44 46 1 0 0 0
10481 44 45 1 0 0 0
10482 48 49 1 0 0 0
10483 50 55 1 0 0 0
10484 50 65 1 0 0 0
10485 50 51 1 0 0 0
10486 51 54 1 0 0 0
10487 51 53 1 0 0 0
10488 51 52 1 0 0 0
10489 55 56 1 0 0 0
10490 56 61 1 0 0 0
10491 56 57 1 0 0 0
10492 57 60 1 0 0 0
10493 57 59 1 0 0 0
10494 57 58 1 0 0 0
10495 61 63 1 0 0 0
10496 61 62 1 0 0 0
10497 63 65 1 0 0 0
10498 63 64 1 0 0 0
10499 65 66 1 0 0 0
10500 66 67 1 0 0 0
10501 M END
10502 > <CHROM.0>
10503 61.64966821
10504
10505 > <CHROM.1>
10506 -53.05029809,-86.68493416,-130.47826759,-164.29551006,-51.84325420,-106.35736851
10507 168.47794573,63.60445226,81.21587435,-164.56967421,-169.59180977,164.54195736
10508 -26.80516261,-170.68308890,166.13767325,166.68736171,-52.95986006,-53.95092282
10509 -45.36664449,-149.76251056,145.22030009,78.22761391,-0.71310050,-0.38544996
10510 1.76164628,2.48524941,-0.00141336,2.53026495
10511
10512 > <Name>
10513 1NEM.B
10514
10515 > <RI>
10516 3.89357e+07
10517
10518 > <Rbt.Current_Directory>
10519 /tmp/tmpkSNM9f/job_working_directory/000/8/working
10520
10521 > <Rbt.Executable>
10522 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
10523
10524 > <Rbt.Library>
10525 libRbt.so (2013.1, Build901 2013/11/27)
10526
10527 > <Rbt.Parameter_File>
10528 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
10529
10530 > <Rbt.Receptor>
10531 new.prm
10532
10533 > <SCORE>
10534 -23.1495
10535
10536 > <SCORE.INTER>
10537 -22.8306
10538
10539 > <SCORE.INTER.CONST>
10540 1
10541
10542 > <SCORE.INTER.POLAR>
10543 -5.75616
10544
10545 > <SCORE.INTER.REPUL>
10546 1.62401
10547
10548 > <SCORE.INTER.ROT>
10549 9
10550
10551 > <SCORE.INTER.VDW>
10552 -25.7797
10553
10554 > <SCORE.INTER.norm>
10555 -0.543587
10556
10557 > <SCORE.INTRA>
10558 -0.430659
10559
10560 > <SCORE.INTRA.DIHEDRAL>
10561 13.1065
10562
10563 > <SCORE.INTRA.DIHEDRAL.0>
10564 22.4324
10565
10566 > <SCORE.INTRA.POLAR>
10567 -2.20021
10568
10569 > <SCORE.INTRA.POLAR.0>
10570 -1.83749
10571
10572 > <SCORE.INTRA.REPUL>
10573 0
10574
10575 > <SCORE.INTRA.REPUL.0>
10576 0
10577
10578 > <SCORE.INTRA.VDW>
10579 0.496836
10580
10581 > <SCORE.INTRA.VDW.0>
10582 -7.61953
10583
10584 > <SCORE.INTRA.norm>
10585 -0.0102538
10586
10587 > <SCORE.RESTR>
10588 0.0345088
10589
10590 > <SCORE.RESTR.CAVITY>
10591 0.0345088
10592
10593 > <SCORE.RESTR.norm>
10594 0.000821638
10595
10596 > <SCORE.SYSTEM>
10597 0.0772462
10598
10599 > <SCORE.SYSTEM.CONST>
10600 0
10601
10602 > <SCORE.SYSTEM.DIHEDRAL>
10603 0.14902
10604
10605 > <SCORE.SYSTEM.POLAR>
10606 -0.00295834
10607
10608 > <SCORE.SYSTEM.VDW>
10609 0.0127943
10610
10611 > <SCORE.SYSTEM.norm>
10612 0.0018392
10613
10614 > <SCORE.heavy>
10615 42
10616
10617 > <SCORE.norm>
10618 -0.55118
10619
10620 $$$$
10621 1NEM.B
10622 rDOCK(R) 3D
10623 libRbt.so/2013.1/901 2013/11/27
10624 67 70 0 0 0 0 0 0 0 0999 V2000
10625 -5.7899 -1.3740 3.9810 O 0 0 0 0 0 0
10626 -5.2387 -2.1122 4.2736 H 0 0 0 0 0 0
10627 -4.9900 -0.4438 3.2483 C 0 0 0 0 0 0
10628 -4.4578 -1.0163 1.9354 C 0 0 0 0 0 0
10629 -3.3572 -0.2469 1.4599 O 0 0 0 0 0 0
10630 -3.8794 -2.4182 2.0429 C 0 0 0 0 0 0
10631 -4.9761 -3.3177 2.2206 O 0 0 0 0 0 0
10632 -3.1620 -2.4818 0.7075 C 0 0 0 0 0 0
10633 -4.0744 -2.5508 -0.3934 O 0 0 0 0 0 0
10634 -4.4078 -3.4546 -0.4799 H 0 0 0 0 0 0
10635 -2.4768 -1.1105 0.7406 C 0 0 0 0 0 0
10636 -4.7201 -4.4616 2.9843 C 0 0 0 0 0 0
10637 -5.8685 -5.4624 2.7972 C 0 0 0 0 0 0
10638 -7.1705 -4.8046 3.0841 N 0 3 0 0 0 0
10639 -7.2348 -4.6020 4.0703 H 0 0 0 0 0 0
10640 -7.2363 -3.9448 2.5594 H 0 0 0 0 0 0
10641 -7.9243 -5.4203 2.8169 H 0 0 0 0 0 0
10642 -5.6573 -6.7041 3.6695 C 0 0 0 0 0 0
10643 -4.5773 -7.4716 3.1546 O 0 0 0 0 0 0
10644 -4.4718 -8.2746 3.6827 H 0 0 0 0 0 0
10645 -5.3653 -6.3161 5.1222 C 0 0 0 0 0 0
10646 -6.5221 -5.7491 5.7242 O 0 0 0 0 0 0
10647 -7.1856 -6.4395 5.8611 H 0 0 0 0 0 0
10648 -4.2131 -5.3163 5.1647 C 0 0 0 0 0 0
10649 -4.5401 -4.1647 4.3629 O 0 0 0 0 0 0
10650 -3.8900 -4.8338 6.5679 C 0 0 0 0 0 0
10651 -2.6913 -3.9664 6.5915 N 0 3 0 0 0 0
10652 -1.8840 -4.5007 6.3080 H 0 0 0 0 0 0
10653 -2.8227 -3.1941 5.9557 H 0 0 0 0 0 0
10654 -2.5507 -3.6134 7.5261 H 0 0 0 0 0 0
10655 3.0225 2.9108 1.2434 C 0 0 0 0 0 0
10656 0.0493 1.1073 -0.0350 C 0 0 0 0 0 0
10657 -0.3077 1.9553 -1.2534 C 0 0 0 0 0 0
10658 -1.1676 1.1832 -2.1819 N 0 3 0 0 0 0
10659 -2.0568 0.9976 -1.7415 H 0 0 0 0 0 0
10660 -1.3151 1.7162 -3.0253 H 0 0 0 0 0 0
10661 -0.7164 0.3097 -2.4106 H 0 0 0 0 0 0
10662 0.9583 2.3881 -1.9807 C 0 0 0 0 0 0
10663 0.6175 3.2386 -3.0646 O 0 0 0 0 0 0
10664 1.4091 3.4281 -3.5872 H 0 0 0 0 0 0
10665 1.8812 3.1198 -1.0087 C 0 0 0 0 0 0
10666 3.0953 3.4664 -1.6624 O 0 0 0 0 0 0
10667 2.9155 4.1231 -2.3490 H 0 0 0 0 0 0
10668 2.7844 2.3407 2.5893 N 0 3 0 0 0 0
10669 2.9328 3.0542 3.2880 H 0 0 0 0 0 0
10670 1.8351 2.0040 2.6485 H 0 0 0 0 0 0
10671 3.4231 1.5765 2.7482 H 0 0 0 0 0 0
10672 2.1795 2.2175 0.1872 C 0 0 0 0 0 0
10673 0.9494 1.8085 0.8189 O 0 0 0 0 0 0
10674 1.4460 -3.7401 1.5952 C 0 0 0 0 0 0
10675 1.8649 -4.6727 2.6667 N 0 3 0 0 0 0
10676 2.5976 -5.2742 2.3216 H 0 0 0 0 0 0
10677 2.2067 -4.1457 3.4569 H 0 0 0 0 0 0
10678 1.0761 -5.2330 2.9523 H 0 0 0 0 0 0
10679 2.5953 -2.8031 1.2412 C 0 0 0 0 0 0
10680 2.1780 -1.8365 0.1418 C 0 0 0 0 0 0
10681 3.3149 -0.9747 -0.1495 N 0 3 0 0 0 0
10682 4.0688 -1.5286 -0.5270 H 0 0 0 0 0 0
10683 3.0423 -0.2737 -0.8227 H 0 0 0 0 0 0
10684 3.6211 -0.5241 0.6995 H 0 0 0 0 0 0
10685 0.9764 -1.0153 0.6035 C 0 0 0 0 0 0
10686 0.5703 -0.1232 -0.4527 O 0 0 0 0 0 0
10687 -0.1974 -1.9308 0.9778 C 0 0 0 0 0 0
10688 -1.2743 -1.1337 1.5065 O 0 0 0 0 0 0
10689 0.2090 -2.9571 2.0324 C 0 0 0 0 0 0
10690 -0.8670 -3.8585 2.2566 O 0 0 0 0 0 0
10691 -1.0946 -4.3023 1.4280 H 0 0 0 0 0 0
10692 1 2 1 0 0 0
10693 1 3 1 0 0 0
10694 3 4 1 0 0 0
10695 4 6 1 0 0 0
10696 4 5 1 0 0 0
10697 5 11 1 0 0 0
10698 6 8 1 0 0 0
10699 6 7 1 0 0 0
10700 7 12 1 0 0 0
10701 8 11 1 0 0 0
10702 8 9 1 0 0 0
10703 9 10 1 0 0 0
10704 11 64 1 0 0 0
10705 12 13 1 0 0 0
10706 12 25 1 0 0 0
10707 13 18 1 0 0 0
10708 13 14 1 0 0 0
10709 14 17 1 0 0 0
10710 14 16 1 0 0 0
10711 14 15 1 0 0 0
10712 18 21 1 0 0 0
10713 18 19 1 0 0 0
10714 19 20 1 0 0 0
10715 21 24 1 0 0 0
10716 21 22 1 0 0 0
10717 22 23 1 0 0 0
10718 24 26 1 0 0 0
10719 24 25 1 0 0 0
10720 26 27 1 0 0 0
10721 27 30 1 0 0 0
10722 27 29 1 0 0 0
10723 27 28 1 0 0 0
10724 31 48 1 0 0 0
10725 31 44 1 0 0 0
10726 32 33 1 0 0 0
10727 32 49 1 0 0 0
10728 32 62 1 0 0 0
10729 33 38 1 0 0 0
10730 33 34 1 0 0 0
10731 34 37 1 0 0 0
10732 34 36 1 0 0 0
10733 34 35 1 0 0 0
10734 38 41 1 0 0 0
10735 38 39 1 0 0 0
10736 39 40 1 0 0 0
10737 41 48 1 0 0 0
10738 41 42 1 0 0 0
10739 42 43 1 0 0 0
10740 44 47 1 0 0 0
10741 44 46 1 0 0 0
10742 44 45 1 0 0 0
10743 48 49 1 0 0 0
10744 50 55 1 0 0 0
10745 50 65 1 0 0 0
10746 50 51 1 0 0 0
10747 51 54 1 0 0 0
10748 51 53 1 0 0 0
10749 51 52 1 0 0 0
10750 55 56 1 0 0 0
10751 56 61 1 0 0 0
10752 56 57 1 0 0 0
10753 57 60 1 0 0 0
10754 57 59 1 0 0 0
10755 57 58 1 0 0 0
10756 61 63 1 0 0 0
10757 61 62 1 0 0 0
10758 63 65 1 0 0 0
10759 63 64 1 0 0 0
10760 65 66 1 0 0 0
10761 66 67 1 0 0 0
10762 M END
10763 > <CHROM.0>
10764 59.61458922
10765
10766 > <CHROM.1>
10767 65.84110316,-161.61078038,-148.56771980,-166.51152373,-78.70092527,-179.06123112
10768 -69.03450023,-177.44899731,70.63344812,174.65588084,-64.09939760,153.19381049
10769 -150.46996287,178.76976969,65.99405436,-173.36829802,66.58053840,-64.99823868
10770 64.57264564,-146.83376252,115.00478432,-63.17836200,-1.61749325,-1.75151196
10771 1.70720519,2.26834645,-0.00669420,2.53271194
10772
10773 > <Name>
10774 1NEM.B
10775
10776 > <RI>
10777 3.89357e+07
10778
10779 > <Rbt.Current_Directory>
10780 /tmp/tmpkSNM9f/job_working_directory/000/8/working
10781
10782 > <Rbt.Executable>
10783 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
10784
10785 > <Rbt.Library>
10786 libRbt.so (2013.1, Build901 2013/11/27)
10787
10788 > <Rbt.Parameter_File>
10789 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
10790
10791 > <Rbt.Receptor>
10792 new.prm
10793
10794 > <SCORE>
10795 -22.3181
10796
10797 > <SCORE.INTER>
10798 -23.724
10799
10800 > <SCORE.INTER.CONST>
10801 1
10802
10803 > <SCORE.INTER.POLAR>
10804 -3.43257
10805
10806 > <SCORE.INTER.REPUL>
10807 0.353953
10808
10809 > <SCORE.INTER.ROT>
10810 9
10811
10812 > <SCORE.INTER.VDW>
10813 -28.223
10814
10815 > <SCORE.INTER.norm>
10816 -0.564857
10817
10818 > <SCORE.INTRA>
10819 1.23239
10820
10821 > <SCORE.INTRA.DIHEDRAL>
10822 2.46642
10823
10824 > <SCORE.INTRA.DIHEDRAL.0>
10825 22.4324
10826
10827 > <SCORE.INTRA.POLAR>
10828 0.0394864
10829
10830 > <SCORE.INTRA.POLAR.0>
10831 -1.83749
10832
10833 > <SCORE.INTRA.REPUL>
10834 0
10835
10836 > <SCORE.INTRA.REPUL.0>
10837 0
10838
10839 > <SCORE.INTRA.VDW>
10840 -0.135072
10841
10842 > <SCORE.INTRA.VDW.0>
10843 -7.61953
10844
10845 > <SCORE.INTRA.norm>
10846 0.0293427
10847
10848 > <SCORE.RESTR>
10849 0.13231
10850
10851 > <SCORE.RESTR.CAVITY>
10852 0.13231
10853
10854 > <SCORE.RESTR.norm>
10855 0.00315024
10856
10857 > <SCORE.SYSTEM>
10858 0.0411674
10859
10860 > <SCORE.SYSTEM.CONST>
10861 0
10862
10863 > <SCORE.SYSTEM.DIHEDRAL>
10864 0.136812
10865
10866 > <SCORE.SYSTEM.POLAR>
10867 -0.00698348
10868
10869 > <SCORE.SYSTEM.VDW>
10870 -0.00349468
10871
10872 > <SCORE.SYSTEM.norm>
10873 0.000980177
10874
10875 > <SCORE.heavy>
10876 42
10877
10878 > <SCORE.norm>
10879 -0.531384
10880
10881 $$$$
10882 1NEM.B
10883 rDOCK(R) 3D
10884 libRbt.so/2013.1/901 2013/11/27
10885 67 70 0 0 0 0 0 0 0 0999 V2000
10886 4.7648 2.7065 -0.0050 O 0 0 0 0 0 0
10887 4.1874 2.8651 -0.7639 H 0 0 0 0 0 0
10888 4.5664 3.7350 0.9670 C 0 0 0 0 0 0
10889 3.1263 3.8115 1.4719 C 0 0 0 0 0 0
10890 2.2231 4.0143 0.3890 O 0 0 0 0 0 0
10891 2.6116 2.5347 2.1173 C 0 0 0 0 0 0
10892 3.2592 2.4090 3.3854 O 0 0 0 0 0 0
10893 1.1305 2.8626 2.1436 C 0 0 0 0 0 0
10894 0.8221 3.8940 3.0871 O 0 0 0 0 0 0
10895 -0.1104 4.1375 3.0055 H 0 0 0 0 0 0
10896 0.9792 3.3928 0.7130 C 0 0 0 0 0 0
10897 4.0090 1.2447 3.5842 C 0 0 0 0 0 0
10898 4.3646 1.1195 5.0719 C 0 0 0 0 0 0
10899 5.0196 2.3668 5.5467 N 0 3 0 0 0 0
10900 5.9801 2.3805 5.2382 H 0 0 0 0 0 0
10901 4.5339 3.1670 5.1692 H 0 0 0 0 0 0
10902 4.9892 2.3996 6.5550 H 0 0 0 0 0 0
10903 5.2425 -0.1112 5.3211 C 0 0 0 0 0 0
10904 4.4686 -1.2917 5.1541 O 0 0 0 0 0 0
10905 3.8177 -1.3540 5.8664 H 0 0 0 0 0 0
10906 6.4379 -0.1406 4.3638 C 0 0 0 0 0 0
10907 7.3434 0.9116 4.6718 O 0 0 0 0 0 0
10908 8.1305 0.8331 4.1150 H 0 0 0 0 0 0
10909 5.9472 -0.0010 2.9255 C 0 0 0 0 0 0
10910 5.1866 1.2150 2.7882 O 0 0 0 0 0 0
10911 7.0744 0.0340 1.9086 C 0 0 0 0 0 0
10912 6.5669 0.1777 0.5260 N 0 3 0 0 0 0
10913 7.3426 0.3116 -0.1048 H 0 0 0 0 0 0
10914 6.0620 -0.6559 0.2649 H 0 0 0 0 0 0
10915 5.9503 0.9747 0.4759 H 0 0 0 0 0 0
10916 2.0606 -1.1286 0.2423 C 0 0 0 0 0 0
10917 -1.4416 -0.1055 -0.4019 C 0 0 0 0 0 0
10918 -2.2054 -1.3041 0.1558 C 0 0 0 0 0 0
10919 -3.6139 -0.9323 0.4306 N 0 3 0 0 0 0
10920 -4.1284 -1.7517 0.7184 H 0 0 0 0 0 0
10921 -3.6423 -0.2423 1.1657 H 0 0 0 0 0 0
10922 -4.0303 -0.5501 -0.4057 H 0 0 0 0 0 0
10923 -1.5519 -1.7903 1.4425 C 0 0 0 0 0 0
10924 -2.2236 -2.9506 1.9086 O 0 0 0 0 0 0
10925 -3.0988 -2.7056 2.2397 H 0 0 0 0 0 0
10926 -0.0805 -2.1043 1.1813 C 0 0 0 0 0 0
10927 0.5538 -2.4929 2.3930 O 0 0 0 0 0 0
10928 0.3282 -1.8630 3.0911 H 0 0 0 0 0 0
10929 2.8874 -1.3965 1.4413 N 0 3 0 0 0 0
10930 3.1154 -0.5238 1.8947 H 0 0 0 0 0 0
10931 2.3723 -1.9833 2.0804 H 0 0 0 0 0 0
10932 3.7373 -1.8643 1.1656 H 0 0 0 0 0 0
10933 0.6109 -0.8670 0.6118 C 0 0 0 0 0 0
10934 -0.0652 -0.4272 -0.5837 O 0 0 0 0 0 0
10935 -1.5838 3.8956 -2.6671 C 0 0 0 0 0 0
10936 -1.5631 5.2075 -3.3540 N 0 3 0 0 0 0
10937 -1.5754 5.9468 -2.6676 H 0 0 0 0 0 0
10938 -0.7258 5.2815 -3.9129 H 0 0 0 0 0 0
10939 -2.3731 5.2880 -3.9498 H 0 0 0 0 0 0
10940 -2.8160 3.7938 -1.7752 C 0 0 0 0 0 0
10941 -2.8493 2.4501 -1.0605 C 0 0 0 0 0 0
10942 -4.0451 2.4161 -0.2304 N 0 3 0 0 0 0
10943 -4.8584 2.5760 -0.8054 H 0 0 0 0 0 0
10944 -4.1199 1.5135 0.2154 H 0 0 0 0 0 0
10945 -3.9851 3.1351 0.4746 H 0 0 0 0 0 0
10946 -1.5916 2.2848 -0.2107 C 0 0 0 0 0 0
10947 -1.6175 0.9993 0.4399 O 0 0 0 0 0 0
10948 -0.3301 2.3922 -1.0786 C 0 0 0 0 0 0
10949 0.8357 2.3369 -0.2345 O 0 0 0 0 0 0
10950 -0.3003 3.7028 -1.8610 C 0 0 0 0 0 0
10951 0.8161 3.7048 -2.7408 O 0 0 0 0 0 0
10952 0.9741 4.6040 -3.0601 H 0 0 0 0 0 0
10953 1 2 1 0 0 0
10954 1 3 1 0 0 0
10955 3 4 1 0 0 0
10956 4 6 1 0 0 0
10957 4 5 1 0 0 0
10958 5 11 1 0 0 0
10959 6 8 1 0 0 0
10960 6 7 1 0 0 0
10961 7 12 1 0 0 0
10962 8 11 1 0 0 0
10963 8 9 1 0 0 0
10964 9 10 1 0 0 0
10965 11 64 1 0 0 0
10966 12 13 1 0 0 0
10967 12 25 1 0 0 0
10968 13 18 1 0 0 0
10969 13 14 1 0 0 0
10970 14 17 1 0 0 0
10971 14 16 1 0 0 0
10972 14 15 1 0 0 0
10973 18 21 1 0 0 0
10974 18 19 1 0 0 0
10975 19 20 1 0 0 0
10976 21 24 1 0 0 0
10977 21 22 1 0 0 0
10978 22 23 1 0 0 0
10979 24 26 1 0 0 0
10980 24 25 1 0 0 0
10981 26 27 1 0 0 0
10982 27 30 1 0 0 0
10983 27 29 1 0 0 0
10984 27 28 1 0 0 0
10985 31 48 1 0 0 0
10986 31 44 1 0 0 0
10987 32 33 1 0 0 0
10988 32 49 1 0 0 0
10989 32 62 1 0 0 0
10990 33 38 1 0 0 0
10991 33 34 1 0 0 0
10992 34 37 1 0 0 0
10993 34 36 1 0 0 0
10994 34 35 1 0 0 0
10995 38 41 1 0 0 0
10996 38 39 1 0 0 0
10997 39 40 1 0 0 0
10998 41 48 1 0 0 0
10999 41 42 1 0 0 0
11000 42 43 1 0 0 0
11001 44 47 1 0 0 0
11002 44 46 1 0 0 0
11003 44 45 1 0 0 0
11004 48 49 1 0 0 0
11005 50 55 1 0 0 0
11006 50 65 1 0 0 0
11007 50 51 1 0 0 0
11008 51 54 1 0 0 0
11009 51 53 1 0 0 0
11010 51 52 1 0 0 0
11011 55 56 1 0 0 0
11012 56 61 1 0 0 0
11013 56 57 1 0 0 0
11014 57 60 1 0 0 0
11015 57 59 1 0 0 0
11016 57 58 1 0 0 0
11017 61 63 1 0 0 0
11018 61 62 1 0 0 0
11019 63 65 1 0 0 0
11020 63 64 1 0 0 0
11021 65 66 1 0 0 0
11022 66 67 1 0 0 0
11023 M END
11024 > <CHROM.0>
11025 -177.51623719
11026
11027 > <CHROM.1>
11028 59.36329048,-57.30162088,-121.41651010,-167.36967403,174.00424929,-120.58909198
11029 -77.52263853,-68.44907789,174.83847544,-179.67353850,173.03896623,-66.95111783
11030 -79.15986939,-149.09385300,174.88509823,-70.81826628,-47.79692117,57.73681779
11031 56.76133787,70.14942878,-62.73307561,72.62119371,1.56350602,1.24955239,1.20637129
11032 -0.38371814,-0.42444985,-0.51626139
11033
11034 > <Name>
11035 1NEM.B
11036
11037 > <RI>
11038 3.89357e+07
11039
11040 > <Rbt.Current_Directory>
11041 /tmp/tmpkSNM9f/job_working_directory/000/8/working
11042
11043 > <Rbt.Executable>
11044 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
11045
11046 > <Rbt.Library>
11047 libRbt.so (2013.1, Build901 2013/11/27)
11048
11049 > <Rbt.Parameter_File>
11050 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
11051
11052 > <Rbt.Receptor>
11053 new.prm
11054
11055 > <SCORE>
11056 -21.843
11057
11058 > <SCORE.INTER>
11059 -20.4773
11060
11061 > <SCORE.INTER.CONST>
11062 1
11063
11064 > <SCORE.INTER.POLAR>
11065 -4.06676
11066
11067 > <SCORE.INTER.REPUL>
11068 0.519747
11069
11070 > <SCORE.INTER.ROT>
11071 9
11072
11073 > <SCORE.INTER.VDW>
11074 -23.6491
11075
11076 > <SCORE.INTER.norm>
11077 -0.487556
11078
11079 > <SCORE.INTRA>
11080 -1.24167
11081
11082 > <SCORE.INTRA.DIHEDRAL>
11083 1.7403
11084
11085 > <SCORE.INTRA.DIHEDRAL.0>
11086 22.4324
11087
11088 > <SCORE.INTRA.POLAR>
11089 -0.850434
11090
11091 > <SCORE.INTRA.POLAR.0>
11092 -1.83749
11093
11094 > <SCORE.INTRA.REPUL>
11095 0
11096
11097 > <SCORE.INTRA.REPUL.0>
11098 0
11099
11100 > <SCORE.INTRA.VDW>
11101 0.779654
11102
11103 > <SCORE.INTRA.VDW.0>
11104 -7.61953
11105
11106 > <SCORE.INTRA.norm>
11107 -0.0295636
11108
11109 > <SCORE.RESTR>
11110 0.0797458
11111
11112 > <SCORE.RESTR.CAVITY>
11113 0.0797458
11114
11115 > <SCORE.RESTR.norm>
11116 0.00189871
11117
11118 > <SCORE.SYSTEM>
11119 -0.203726
11120
11121 > <SCORE.SYSTEM.CONST>
11122 0
11123
11124 > <SCORE.SYSTEM.DIHEDRAL>
11125 0.165358
11126
11127 > <SCORE.SYSTEM.VDW>
11128 -0.286405
11129
11130 > <SCORE.SYSTEM.norm>
11131 -0.00485061
11132
11133 > <SCORE.heavy>
11134 42
11135
11136 > <SCORE.norm>
11137 -0.520071
11138
11139 $$$$
11140 1NEM.B
11141 rDOCK(R) 3D
11142 libRbt.so/2013.1/901 2013/11/27
11143 67 70 0 0 0 0 0 0 0 0999 V2000
11144 -3.9604 -1.2212 0.4389 O 0 0 0 0 0 0
11145 -4.1615 -1.8747 -0.2444 H 0 0 0 0 0 0
11146 -3.3816 -1.8770 1.5690 C 0 0 0 0 0 0
11147 -2.0263 -2.5128 1.2626 C 0 0 0 0 0 0
11148 -1.2475 -1.6605 0.4279 O 0 0 0 0 0 0
11149 -1.1335 -2.7191 2.4757 C 0 0 0 0 0 0
11150 -1.6898 -3.7955 3.2343 O 0 0 0 0 0 0
11151 0.1754 -3.0003 1.7619 C 0 0 0 0 0 0
11152 0.1677 -4.2690 1.0989 O 0 0 0 0 0 0
11153 1.0036 -4.3920 0.6281 H 0 0 0 0 0 0
11154 0.1324 -1.8656 0.7316 C 0 0 0 0 0 0
11155 -3.0290 -3.6568 3.6143 C 0 0 0 0 0 0
11156 -3.0945 -3.1579 5.0642 C 0 0 0 0 0 0
11157 -2.2890 -4.0437 5.9456 N 0 3 0 0 0 0
11158 -2.2803 -3.6683 6.8820 H 0 0 0 0 0 0
11159 -2.6960 -4.9673 5.9575 H 0 0 0 0 0 0
11160 -1.3439 -4.0970 5.5952 H 0 0 0 0 0 0
11161 -4.5471 -3.0550 5.5405 C 0 0 0 0 0 0
11162 -5.1909 -1.9734 4.8799 O 0 0 0 0 0 0
11163 -4.8372 -1.1368 5.2114 H 0 0 0 0 0 0
11164 -5.3122 -4.3533 5.2660 C 0 0 0 0 0 0
11165 -4.8231 -5.3997 6.0954 O 0 0 0 0 0 0
11166 -5.0349 -5.2050 7.0189 H 0 0 0 0 0 0
11167 -5.1593 -4.7385 3.7972 C 0 0 0 0 0 0
11168 -3.7616 -4.8669 3.4722 O 0 0 0 0 0 0
11169 -5.8442 -6.0478 3.4468 C 0 0 0 0 0 0
11170 -5.1720 -7.2077 4.0734 N 0 3 0 0 0 0
11171 -5.6017 -8.0609 3.7492 H 0 0 0 0 0 0
11172 -4.1952 -7.2069 3.8210 H 0 0 0 0 0 0
11173 -5.2609 -7.1457 5.0765 H 0 0 0 0 0 0
11174 1.1980 3.2192 2.4841 C 0 0 0 0 0 0
11175 3.8376 1.3245 0.7036 C 0 0 0 0 0 0
11176 4.8843 1.1730 1.8047 C 0 0 0 0 0 0
11177 5.8163 0.0674 1.4782 N 0 3 0 0 0 0
11178 6.1851 0.2015 0.5482 H 0 0 0 0 0 0
11179 6.5750 0.0599 2.1427 H 0 0 0 0 0 0
11180 5.3229 -0.8122 1.5210 H 0 0 0 0 0 0
11181 4.2062 0.8840 3.1373 C 0 0 0 0 0 0
11182 5.1831 0.8226 4.1651 O 0 0 0 0 0 0
11183 5.8370 0.1435 3.9485 H 0 0 0 0 0 0
11184 3.1907 1.9828 3.4427 C 0 0 0 0 0 0
11185 2.5038 1.6843 4.6513 O 0 0 0 0 0 0
11186 1.9518 0.9008 4.5231 H 0 0 0 0 0 0
11187 1.6102 4.4324 1.7417 N 0 3 0 0 0 0
11188 2.3429 4.9055 2.2502 H 0 0 0 0 0 0
11189 1.9503 4.1686 0.8291 H 0 0 0 0 0 0
11190 0.8188 5.0493 1.6404 H 0 0 0 0 0 0
11191 2.1898 2.0849 2.2933 C 0 0 0 0 0 0
11192 2.8833 2.3242 1.0517 O 0 0 0 0 0 0
11193 -0.1138 1.5730 -1.6972 C 0 0 0 0 0 0
11194 -1.2702 1.6246 -2.6209 N 0 3 0 0 0 0
11195 -1.0183 2.1470 -3.4464 H 0 0 0 0 0 0
11196 -1.5329 0.6861 -2.8841 H 0 0 0 0 0 0
11197 -2.0475 2.0749 -2.1619 H 0 0 0 0 0 0
11198 1.1541 1.2238 -2.4684 C 0 0 0 0 0 0
11199 2.3516 1.1650 -1.5304 C 0 0 0 0 0 0
11200 3.5247 0.8303 -2.3253 N 0 3 0 0 0 0
11201 4.3256 0.7355 -1.7194 H 0 0 0 0 0 0
11202 3.3650 -0.0399 -2.8112 H 0 0 0 0 0 0
11203 3.6958 1.5635 -2.9967 H 0 0 0 0 0 0
11204 2.1098 0.1157 -0.4479 C 0 0 0 0 0 0
11205 3.2350 0.0862 0.4518 O 0 0 0 0 0 0
11206 0.8326 0.4329 0.3424 C 0 0 0 0 0 0
11207 0.5775 -0.6281 1.2825 O 0 0 0 0 0 0
11208 -0.3767 0.5646 -0.5800 C 0 0 0 0 0 0
11209 -1.5069 0.9793 0.1758 O 0 0 0 0 0 0
11210 -1.3120 1.8194 0.6136 H 0 0 0 0 0 0
11211 1 2 1 0 0 0
11212 1 3 1 0 0 0
11213 3 4 1 0 0 0
11214 4 6 1 0 0 0
11215 4 5 1 0 0 0
11216 5 11 1 0 0 0
11217 6 8 1 0 0 0
11218 6 7 1 0 0 0
11219 7 12 1 0 0 0
11220 8 11 1 0 0 0
11221 8 9 1 0 0 0
11222 9 10 1 0 0 0
11223 11 64 1 0 0 0
11224 12 13 1 0 0 0
11225 12 25 1 0 0 0
11226 13 18 1 0 0 0
11227 13 14 1 0 0 0
11228 14 17 1 0 0 0
11229 14 16 1 0 0 0
11230 14 15 1 0 0 0
11231 18 21 1 0 0 0
11232 18 19 1 0 0 0
11233 19 20 1 0 0 0
11234 21 24 1 0 0 0
11235 21 22 1 0 0 0
11236 22 23 1 0 0 0
11237 24 26 1 0 0 0
11238 24 25 1 0 0 0
11239 26 27 1 0 0 0
11240 27 30 1 0 0 0
11241 27 29 1 0 0 0
11242 27 28 1 0 0 0
11243 31 48 1 0 0 0
11244 31 44 1 0 0 0
11245 32 33 1 0 0 0
11246 32 49 1 0 0 0
11247 32 62 1 0 0 0
11248 33 38 1 0 0 0
11249 33 34 1 0 0 0
11250 34 37 1 0 0 0
11251 34 36 1 0 0 0
11252 34 35 1 0 0 0
11253 38 41 1 0 0 0
11254 38 39 1 0 0 0
11255 39 40 1 0 0 0
11256 41 48 1 0 0 0
11257 41 42 1 0 0 0
11258 42 43 1 0 0 0
11259 44 47 1 0 0 0
11260 44 46 1 0 0 0
11261 44 45 1 0 0 0
11262 48 49 1 0 0 0
11263 50 55 1 0 0 0
11264 50 65 1 0 0 0
11265 50 51 1 0 0 0
11266 51 54 1 0 0 0
11267 51 53 1 0 0 0
11268 51 52 1 0 0 0
11269 55 56 1 0 0 0
11270 56 61 1 0 0 0
11271 56 57 1 0 0 0
11272 57 60 1 0 0 0
11273 57 59 1 0 0 0
11274 57 58 1 0 0 0
11275 61 63 1 0 0 0
11276 61 62 1 0 0 0
11277 63 65 1 0 0 0
11278 63 64 1 0 0 0
11279 65 66 1 0 0 0
11280 66 67 1 0 0 0
11281 M END
11282 > <CHROM.0>
11283 59.03650646
11284
11285 > <CHROM.1>
11286 64.83604160,40.46828800,-55.08940562,-98.65319028,177.68277328,-77.45597189
11287 175.69143215,-70.65472172,66.81006949,-68.57085494,-174.76669428,97.28963872
11288 -77.95345771,172.52352612,52.15481843,-57.62391902,-67.22553646,-45.86748983
11289 -176.94749602,35.62747567,-71.74437637,-64.09503687,-0.31707611,-1.04920141
11290 1.96077403,2.55361312,0.52186532,1.97768346
11291
11292 > <Name>
11293 1NEM.B
11294
11295 > <RI>
11296 3.89357e+07
11297
11298 > <Rbt.Current_Directory>
11299 /tmp/tmpkSNM9f/job_working_directory/000/8/working
11300
11301 > <Rbt.Executable>
11302 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
11303
11304 > <Rbt.Library>
11305 libRbt.so (2013.1, Build901 2013/11/27)
11306
11307 > <Rbt.Parameter_File>
11308 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
11309
11310 > <Rbt.Receptor>
11311 new.prm
11312
11313 > <SCORE>
11314 -21.5691
11315
11316 > <SCORE.INTER>
11317 -33.2216
11318
11319 > <SCORE.INTER.CONST>
11320 1
11321
11322 > <SCORE.INTER.POLAR>
11323 -7.13206
11324
11325 > <SCORE.INTER.REPUL>
11326 0.801131
11327
11328 > <SCORE.INTER.ROT>
11329 9
11330
11331 > <SCORE.INTER.VDW>
11332 -27.3782
11333
11334 > <SCORE.INTER.norm>
11335 -0.79099
11336
11337 > <SCORE.INTRA>
11338 11.0388
11339
11340 > <SCORE.INTRA.DIHEDRAL>
11341 -3.45486
11342
11343 > <SCORE.INTRA.DIHEDRAL.0>
11344 22.4324
11345
11346 > <SCORE.INTRA.POLAR>
11347 0.77276
11348
11349 > <SCORE.INTRA.POLAR.0>
11350 -1.83749
11351
11352 > <SCORE.INTRA.REPUL>
11353 0
11354
11355 > <SCORE.INTRA.REPUL.0>
11356 0
11357
11358 > <SCORE.INTRA.VDW>
11359 10.1389
11360
11361 > <SCORE.INTRA.VDW.0>
11362 -7.61953
11363
11364 > <SCORE.INTRA.norm>
11365 0.26283
11366
11367 > <SCORE.RESTR>
11368 0.579108
11369
11370 > <SCORE.RESTR.CAVITY>
11371 0.579108
11372
11373 > <SCORE.RESTR.norm>
11374 0.0137883
11375
11376 > <SCORE.SYSTEM>
11377 0.0345472
11378
11379 > <SCORE.SYSTEM.CONST>
11380 0
11381
11382 > <SCORE.SYSTEM.DIHEDRAL>
11383 0.140514
11384
11385 > <SCORE.SYSTEM.POLAR>
11386 -0.00838409
11387
11388 > <SCORE.SYSTEM.VDW>
11389 -0.00720366
11390
11391 > <SCORE.SYSTEM.norm>
11392 0.000822553
11393
11394 > <SCORE.heavy>
11395 42
11396
11397 > <SCORE.norm>
11398 -0.513549
11399
11400 $$$$
11401 1NEM.B
11402 rDOCK(R) 3D
11403 libRbt.so/2013.1/901 2013/11/27
11404 67 70 0 0 0 0 0 0 0 0999 V2000
11405 2.7470 -4.8998 1.8562 O 0 0 0 0 0 0
11406 2.1261 -5.0997 1.1428 H 0 0 0 0 0 0
11407 2.5372 -3.5606 2.3086 C 0 0 0 0 0 0
11408 2.3652 -2.5626 1.1644 C 0 0 0 0 0 0
11409 1.0449 -2.6281 0.6333 O 0 0 0 0 0 0
11410 2.5036 -1.1036 1.5689 C 0 0 0 0 0 0
11411 3.8882 -0.8655 1.8324 O 0 0 0 0 0 0
11412 1.9313 -0.4564 0.3217 C 0 0 0 0 0 0
11413 2.7976 -0.6016 -0.8086 O 0 0 0 0 0 0
11414 2.4371 -0.1063 -1.5571 H 0 0 0 0 0 0
11415 0.6859 -1.3338 0.1490 C 0 0 0 0 0 0
11416 4.2273 -0.5972 3.1630 C 0 0 0 0 0 0
11417 3.6755 0.7793 3.5582 C 0 0 0 0 0 0
11418 4.1261 1.8084 2.5845 N 0 3 0 0 0 0
11419 5.0758 1.6138 2.3049 H 0 0 0 0 0 0
11420 3.5262 1.7898 1.7730 H 0 0 0 0 0 0
11421 4.0819 2.7204 3.0147 H 0 0 0 0 0 0
11422 4.0822 1.1390 4.9909 C 0 0 0 0 0 0
11423 3.3729 0.3179 5.9092 O 0 0 0 0 0 0
11424 2.4221 0.4449 5.7874 H 0 0 0 0 0 0
11425 5.5891 0.9599 5.1994 C 0 0 0 0 0 0
11426 6.3099 1.9337 4.4549 O 0 0 0 0 0 0
11427 6.5571 1.5648 3.5956 H 0 0 0 0 0 0
11428 6.0047 -0.4420 4.7625 C 0 0 0 0 0 0
11429 5.6300 -0.6528 3.3873 O 0 0 0 0 0 0
11430 7.4980 -0.6895 4.8846 C 0 0 0 0 0 0
11431 7.9134 -0.8781 6.2923 N 0 3 0 0 0 0
11432 7.4543 -1.6921 6.6722 H 0 0 0 0 0 0
11433 8.9132 -1.0068 6.3335 H 0 0 0 0 0 0
11434 7.6559 -0.0642 6.8302 H 0 0 0 0 0 0
11435 -7.0687 -3.0135 2.2349 C 0 0 0 0 0 0
11436 -3.5287 -2.0029 2.6525 C 0 0 0 0 0 0
11437 -2.8803 -3.3403 3.0017 C 0 0 0 0 0 0
11438 -1.4185 -3.2798 2.7629 N 0 3 0 0 0 0
11439 -1.1854 -2.4022 2.3220 H 0 0 0 0 0 0
11440 -0.9308 -3.3539 3.6426 H 0 0 0 0 0 0
11441 -1.1442 -4.0422 2.1609 H 0 0 0 0 0 0
11442 -3.4840 -4.4530 2.1553 C 0 0 0 0 0 0
11443 -2.9293 -5.7006 2.5433 O 0 0 0 0 0 0
11444 -1.9707 -5.6810 2.4157 H 0 0 0 0 0 0
11445 -4.9996 -4.4714 2.3411 C 0 0 0 0 0 0
11446 -5.5779 -5.4623 1.5014 O 0 0 0 0 0 0
11447 -6.5365 -5.4728 1.6284 H 0 0 0 0 0 0
11448 -7.5523 -1.6158 2.1590 N 0 3 0 0 0 0
11449 -8.5553 -1.6001 2.2730 H 0 0 0 0 0 0
11450 -7.1218 -1.0711 2.8911 H 0 0 0 0 0 0
11451 -7.3097 -1.2248 1.2616 H 0 0 0 0 0 0
11452 -5.5724 -3.0999 1.9891 C 0 0 0 0 0 0
11453 -4.9449 -2.0795 2.7921 O 0 0 0 0 0 0
11454 -2.1499 2.0916 -0.4550 C 0 0 0 0 0 0
11455 -1.7090 3.4967 -0.6120 N 0 3 0 0 0 0
11456 -1.5953 3.9173 0.2979 H 0 0 0 0 0 0
11457 -0.8288 3.5201 -1.1057 H 0 0 0 0 0 0
11458 -2.4017 4.0101 -1.1357 H 0 0 0 0 0 0
11459 -3.3724 2.0276 0.4536 C 0 0 0 0 0 0
11460 -3.8358 0.5878 0.6260 C 0 0 0 0 0 0
11461 -5.0013 0.5959 1.4986 N 0 3 0 0 0 0
11462 -5.3158 -0.3508 1.6486 H 0 0 0 0 0 0
11463 -4.7560 1.0136 2.3843 H 0 0 0 0 0 0
11464 -5.7398 1.1314 1.0678 H 0 0 0 0 0 0
11465 -2.7100 -0.2493 1.2287 C 0 0 0 0 0 0
11466 -3.1469 -1.6159 1.3623 O 0 0 0 0 0 0
11467 -1.4584 -0.1980 0.3416 C 0 0 0 0 0 0
11468 -0.3859 -0.9094 0.9883 O 0 0 0 0 0 0
11469 -1.0073 1.2394 0.0948 C 0 0 0 0 0 0
11470 0.0741 1.2454 -0.8278 O 0 0 0 0 0 0
11471 -0.1937 0.7978 -1.6422 H 0 0 0 0 0 0
11472 1 2 1 0 0 0
11473 1 3 1 0 0 0
11474 3 4 1 0 0 0
11475 4 6 1 0 0 0
11476 4 5 1 0 0 0
11477 5 11 1 0 0 0
11478 6 8 1 0 0 0
11479 6 7 1 0 0 0
11480 7 12 1 0 0 0
11481 8 11 1 0 0 0
11482 8 9 1 0 0 0
11483 9 10 1 0 0 0
11484 11 64 1 0 0 0
11485 12 13 1 0 0 0
11486 12 25 1 0 0 0
11487 13 18 1 0 0 0
11488 13 14 1 0 0 0
11489 14 17 1 0 0 0
11490 14 16 1 0 0 0
11491 14 15 1 0 0 0
11492 18 21 1 0 0 0
11493 18 19 1 0 0 0
11494 19 20 1 0 0 0
11495 21 24 1 0 0 0
11496 21 22 1 0 0 0
11497 22 23 1 0 0 0
11498 24 26 1 0 0 0
11499 24 25 1 0 0 0
11500 26 27 1 0 0 0
11501 27 30 1 0 0 0
11502 27 29 1 0 0 0
11503 27 28 1 0 0 0
11504 31 48 1 0 0 0
11505 31 44 1 0 0 0
11506 32 33 1 0 0 0
11507 32 49 1 0 0 0
11508 32 62 1 0 0 0
11509 33 38 1 0 0 0
11510 33 34 1 0 0 0
11511 34 37 1 0 0 0
11512 34 36 1 0 0 0
11513 34 35 1 0 0 0
11514 38 41 1 0 0 0
11515 38 39 1 0 0 0
11516 39 40 1 0 0 0
11517 41 48 1 0 0 0
11518 41 42 1 0 0 0
11519 42 43 1 0 0 0
11520 44 47 1 0 0 0
11521 44 46 1 0 0 0
11522 44 45 1 0 0 0
11523 48 49 1 0 0 0
11524 50 55 1 0 0 0
11525 50 65 1 0 0 0
11526 50 51 1 0 0 0
11527 51 54 1 0 0 0
11528 51 53 1 0 0 0
11529 51 52 1 0 0 0
11530 55 56 1 0 0 0
11531 56 61 1 0 0 0
11532 56 57 1 0 0 0
11533 57 60 1 0 0 0
11534 57 59 1 0 0 0
11535 57 58 1 0 0 0
11536 61 63 1 0 0 0
11537 61 62 1 0 0 0
11538 63 65 1 0 0 0
11539 63 64 1 0 0 0
11540 65 66 1 0 0 0
11541 66 67 1 0 0 0
11542 M END
11543 > <CHROM.0>
11544 58.31909809
11545
11546 > <CHROM.1>
11547 -44.36118172,79.05834858,-112.50016293,-69.45962552,-174.71138924,-140.93761548
11548 -38.06437537,-58.80387108,-93.84446740,74.62155464,62.03976968,168.21159986
11549 176.72673814,-132.87279611,-6.41794280,-59.84523892,179.61051410,52.15561420
11550 -178.59409229,-101.58206998,160.28253302,-65.88478954,0.11709429,-1.06505289
11551 2.12109889,-0.10102169,0.28210272,2.73970571
11552
11553 > <Name>
11554 1NEM.B
11555
11556 > <RI>
11557 3.89357e+07
11558
11559 > <Rbt.Current_Directory>
11560 /tmp/tmpkSNM9f/job_working_directory/000/8/working
11561
11562 > <Rbt.Executable>
11563 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
11564
11565 > <Rbt.Library>
11566 libRbt.so (2013.1, Build901 2013/11/27)
11567
11568 > <Rbt.Parameter_File>
11569 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
11570
11571 > <Rbt.Receptor>
11572 new.prm
11573
11574 > <SCORE>
11575 -21.3945
11576
11577 > <SCORE.INTER>
11578 -33.0366
11579
11580 > <SCORE.INTER.CONST>
11581 1
11582
11583 > <SCORE.INTER.POLAR>
11584 -5.88901
11585
11586 > <SCORE.INTER.REPUL>
11587 0.662781
11588
11589 > <SCORE.INTER.ROT>
11590 9
11591
11592 > <SCORE.INTER.VDW>
11593 -30.7278
11594
11595 > <SCORE.INTER.norm>
11596 -0.786585
11597
11598 > <SCORE.INTRA>
11599 11.6135
11600
11601 > <SCORE.INTRA.DIHEDRAL>
11602 17.0443
11603
11604 > <SCORE.INTRA.DIHEDRAL.0>
11605 22.4324
11606
11607 > <SCORE.INTRA.POLAR>
11608 0.0442309
11609
11610 > <SCORE.INTRA.POLAR.0>
11611 -1.83749
11612
11613 > <SCORE.INTRA.REPUL>
11614 0
11615
11616 > <SCORE.INTRA.REPUL.0>
11617 0
11618
11619 > <SCORE.INTRA.VDW>
11620 2.94095
11621
11622 > <SCORE.INTRA.VDW.0>
11623 -7.61953
11624
11625 > <SCORE.INTRA.norm>
11626 0.276511
11627
11628 > <SCORE.RESTR>
11629 0
11630
11631 > <SCORE.RESTR.CAVITY>
11632 0
11633
11634 > <SCORE.RESTR.norm>
11635 0
11636
11637 > <SCORE.SYSTEM>
11638 0.0286155
11639
11640 > <SCORE.SYSTEM.CONST>
11641 0
11642
11643 > <SCORE.SYSTEM.DIHEDRAL>
11644 0.149514
11645
11646 > <SCORE.SYSTEM.POLAR>
11647 -0.0102662
11648
11649 > <SCORE.SYSTEM.VDW>
11650 -0.0112364
11651
11652 > <SCORE.SYSTEM.norm>
11653 0.00068132
11654
11655 > <SCORE.heavy>
11656 42
11657
11658 > <SCORE.norm>
11659 -0.509392
11660
11661 $$$$
11662 1NEM.B
11663 rDOCK(R) 3D
11664 libRbt.so/2013.1/901 2013/11/27
11665 67 70 0 0 0 0 0 0 0 0999 V2000
11666 2.0522 0.7140 0.0505 O 0 0 0 0 0 0
11667 2.7536 1.3119 0.3420 H 0 0 0 0 0 0
11668 2.5778 -0.6085 -0.0800 C 0 0 0 0 0 0
11669 2.9816 -1.2265 1.2577 C 0 0 0 0 0 0
11670 3.9662 -0.4262 1.9055 O 0 0 0 0 0 0
11671 1.8640 -1.3000 2.2859 C 0 0 0 0 0 0
11672 0.9614 -2.3233 1.8598 O 0 0 0 0 0 0
11673 2.6953 -1.6015 3.5187 C 0 0 0 0 0 0
11674 3.2462 -2.9224 3.4892 O 0 0 0 0 0 0
11675 3.6391 -3.1274 4.3489 H 0 0 0 0 0 0
11676 3.8042 -0.5619 3.3175 C 0 0 0 0 0 0
11677 -0.2594 -2.3934 2.5395 C 0 0 0 0 0 0
11678 -0.5755 -3.8602 2.8619 C 0 0 0 0 0 0
11679 -0.5076 -4.6809 1.6241 N 0 3 0 0 0 0
11680 -1.3752 -4.5959 1.1163 H 0 0 0 0 0 0
11681 0.2535 -4.3561 1.0460 H 0 0 0 0 0 0
11682 -0.3545 -5.6478 1.8698 H 0 0 0 0 0 0
11683 -1.9385 -3.9858 3.5502 C 0 0 0 0 0 0
11684 -1.8590 -3.4571 4.8673 O 0 0 0 0 0 0
11685 -1.2302 -3.9772 5.3860 H 0 0 0 0 0 0
11686 -3.0251 -3.2456 2.7641 C 0 0 0 0 0 0
11687 -3.2773 -3.9047 1.5296 O 0 0 0 0 0 0
11688 -4.0252 -3.4819 1.0852 H 0 0 0 0 0 0
11689 -2.5827 -1.8081 2.5060 C 0 0 0 0 0 0
11690 -1.3246 -1.8062 1.8037 O 0 0 0 0 0 0
11691 -3.5804 -1.0130 1.6823 C 0 0 0 0 0 0
11692 -2.9846 0.2287 1.1409 N 0 3 0 0 0 0
11693 -2.7503 0.8487 1.9014 H 0 0 0 0 0 0
11694 -2.1491 0.0025 0.6227 H 0 0 0 0 0 0
11695 -3.6481 0.6807 0.5299 H 0 0 0 0 0 0
11696 2.1486 2.2096 7.1682 C 0 0 0 0 0 0
11697 5.7250 2.1066 6.2059 C 0 0 0 0 0 0
11698 6.3793 1.7635 7.5420 C 0 0 0 0 0 0
11699 7.7405 1.2193 7.3221 N 0 3 0 0 0 0
11700 7.6966 0.4606 6.6578 H 0 0 0 0 0 0
11701 8.3394 1.9467 6.9623 H 0 0 0 0 0 0
11702 8.1124 0.8795 8.1969 H 0 0 0 0 0 0
11703 5.5398 0.7355 8.2887 C 0 0 0 0 0 0
11704 6.1167 0.4832 9.5608 O 0 0 0 0 0 0
11705 5.6694 -0.2680 9.9746 H 0 0 0 0 0 0
11706 4.1154 1.2608 8.4527 C 0 0 0 0 0 0
11707 3.3074 0.2783 9.0877 O 0 0 0 0 0 0
11708 2.4096 0.6206 9.1966 H 0 0 0 0 0 0
11709 1.3648 1.9611 5.9366 N 0 3 0 0 0 0
11710 0.4519 2.3825 6.0278 H 0 0 0 0 0 0
11711 1.8443 2.3648 5.1459 H 0 0 0 0 0 0
11712 1.2640 0.9673 5.7974 H 0 0 0 0 0 0
11713 3.5351 1.5961 7.0800 C 0 0 0 0 0 0
11714 4.3831 2.5449 6.4014 O 0 0 0 0 0 0
11715 5.3751 3.2450 1.7642 C 0 0 0 0 0 0
11716 5.3388 3.5806 0.3222 N 0 3 0 0 0 0
11717 6.0755 4.2367 0.1108 H 0 0 0 0 0 0
11718 5.4701 2.7408 -0.2222 H 0 0 0 0 0 0
11719 4.4463 3.9922 0.0949 H 0 0 0 0 0 0
11720 6.7578 2.7275 2.1442 C 0 0 0 0 0 0
11721 6.8092 2.3762 3.6244 C 0 0 0 0 0 0
11722 8.1499 1.8922 3.9216 N 0 3 0 0 0 0
11723 8.1669 1.4971 4.8497 H 0 0 0 0 0 0
11724 8.4092 1.1850 3.2497 H 0 0 0 0 0 0
11725 8.8029 2.6594 3.8707 H 0 0 0 0 0 0
11726 5.7629 1.3097 3.9396 C 0 0 0 0 0 0
11727 5.7988 1.0033 5.3472 O 0 0 0 0 0 0
11728 4.3577 1.7961 3.5589 C 0 0 0 0 0 0
11729 3.4108 0.7316 3.7705 O 0 0 0 0 0 0
11730 4.2913 2.2198 2.0937 C 0 0 0 0 0 0
11731 3.0130 2.7772 1.8186 O 0 0 0 0 0 0
11732 2.9145 3.6115 2.2978 H 0 0 0 0 0 0
11733 1 2 1 0 0 0
11734 1 3 1 0 0 0
11735 3 4 1 0 0 0
11736 4 6 1 0 0 0
11737 4 5 1 0 0 0
11738 5 11 1 0 0 0
11739 6 8 1 0 0 0
11740 6 7 1 0 0 0
11741 7 12 1 0 0 0
11742 8 11 1 0 0 0
11743 8 9 1 0 0 0
11744 9 10 1 0 0 0
11745 11 64 1 0 0 0
11746 12 13 1 0 0 0
11747 12 25 1 0 0 0
11748 13 18 1 0 0 0
11749 13 14 1 0 0 0
11750 14 17 1 0 0 0
11751 14 16 1 0 0 0
11752 14 15 1 0 0 0
11753 18 21 1 0 0 0
11754 18 19 1 0 0 0
11755 19 20 1 0 0 0
11756 21 24 1 0 0 0
11757 21 22 1 0 0 0
11758 22 23 1 0 0 0
11759 24 26 1 0 0 0
11760 24 25 1 0 0 0
11761 26 27 1 0 0 0
11762 27 30 1 0 0 0
11763 27 29 1 0 0 0
11764 27 28 1 0 0 0
11765 31 48 1 0 0 0
11766 31 44 1 0 0 0
11767 32 33 1 0 0 0
11768 32 49 1 0 0 0
11769 32 62 1 0 0 0
11770 33 38 1 0 0 0
11771 33 34 1 0 0 0
11772 34 37 1 0 0 0
11773 34 36 1 0 0 0
11774 34 35 1 0 0 0
11775 38 41 1 0 0 0
11776 38 39 1 0 0 0
11777 39 40 1 0 0 0
11778 41 48 1 0 0 0
11779 41 42 1 0 0 0
11780 42 43 1 0 0 0
11781 44 47 1 0 0 0
11782 44 46 1 0 0 0
11783 44 45 1 0 0 0
11784 48 49 1 0 0 0
11785 50 55 1 0 0 0
11786 50 65 1 0 0 0
11787 50 51 1 0 0 0
11788 51 54 1 0 0 0
11789 51 53 1 0 0 0
11790 51 52 1 0 0 0
11791 55 56 1 0 0 0
11792 56 61 1 0 0 0
11793 56 57 1 0 0 0
11794 57 60 1 0 0 0
11795 57 59 1 0 0 0
11796 57 58 1 0 0 0
11797 61 63 1 0 0 0
11798 61 62 1 0 0 0
11799 63 65 1 0 0 0
11800 63 64 1 0 0 0
11801 65 66 1 0 0 0
11802 66 67 1 0 0 0
11803 M END
11804 > <CHROM.0>
11805 -61.15345898
11806
11807 > <CHROM.1>
11808 67.21548424,-58.81466009,-169.11618042,-135.68072788,-170.51196546,-62.12999890
11809 -81.98185713,-62.82648886,174.26226301,-164.56836845,-65.39382071,-153.80154988
11810 -179.89724787,-154.68606318,-52.27510235,-170.94455086,179.41640785,-55.38476724
11811 -169.85017682,51.40033934,-44.09535234,-54.90349109,2.64382601,-0.01459786
11812 3.79641276,-2.82047665,0.58103003,1.72512172
11813
11814 > <Name>
11815 1NEM.B
11816
11817 > <RI>
11818 3.89357e+07
11819
11820 > <Rbt.Current_Directory>
11821 /tmp/tmpkSNM9f/job_working_directory/000/8/working
11822
11823 > <Rbt.Executable>
11824 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
11825
11826 > <Rbt.Library>
11827 libRbt.so (2013.1, Build901 2013/11/27)
11828
11829 > <Rbt.Parameter_File>
11830 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
11831
11832 > <Rbt.Receptor>
11833 new.prm
11834
11835 > <SCORE>
11836 -21.2801
11837
11838 > <SCORE.INTER>
11839 -22.5142
11840
11841 > <SCORE.INTER.CONST>
11842 1
11843
11844 > <SCORE.INTER.POLAR>
11845 -4.82511
11846
11847 > <SCORE.INTER.REPUL>
11848 1.33972
11849
11850 > <SCORE.INTER.ROT>
11851 9
11852
11853 > <SCORE.INTER.VDW>
11854 -27.2074
11855
11856 > <SCORE.INTER.norm>
11857 -0.536052
11858
11859 > <SCORE.INTRA>
11860 1.34109
11861
11862 > <SCORE.INTRA.DIHEDRAL>
11863 -4.76714
11864
11865 > <SCORE.INTRA.DIHEDRAL.0>
11866 22.4324
11867
11868 > <SCORE.INTRA.POLAR>
11869 0.0826259
11870
11871 > <SCORE.INTRA.POLAR.0>
11872 -1.83749
11873
11874 > <SCORE.INTRA.REPUL>
11875 0
11876
11877 > <SCORE.INTRA.REPUL.0>
11878 0
11879
11880 > <SCORE.INTRA.VDW>
11881 3.44373
11882
11883 > <SCORE.INTRA.VDW.0>
11884 -7.61953
11885
11886 > <SCORE.INTRA.norm>
11887 0.0319307
11888
11889 > <SCORE.RESTR>
11890 0
11891
11892 > <SCORE.RESTR.CAVITY>
11893 0
11894
11895 > <SCORE.RESTR.norm>
11896 0
11897
11898 > <SCORE.SYSTEM>
11899 -0.107041
11900
11901 > <SCORE.SYSTEM.CONST>
11902 0
11903
11904 > <SCORE.SYSTEM.DIHEDRAL>
11905 0.142422
11906
11907 > <SCORE.SYSTEM.VDW>
11908 -0.178252
11909
11910 > <SCORE.SYSTEM.norm>
11911 -0.0025486
11912
11913 > <SCORE.heavy>
11914 42
11915
11916 > <SCORE.norm>
11917 -0.50667
11918
11919 $$$$
11920 1NEM.B
11921 rDOCK(R) 3D
11922 libRbt.so/2013.1/901 2013/11/27
11923 67 70 0 0 0 0 0 0 0 0999 V2000
11924 2.9488 -3.0214 2.7128 O 0 0 0 0 0 0
11925 3.7081 -3.1811 2.1364 H 0 0 0 0 0 0
11926 2.9007 -1.6371 3.0643 C 0 0 0 0 0 0
11927 2.6776 -0.7218 1.8613 C 0 0 0 0 0 0
11928 1.6571 -1.2428 1.0147 O 0 0 0 0 0 0
11929 2.1647 0.6670 2.2073 C 0 0 0 0 0 0
11930 3.2487 1.3838 2.8028 O 0 0 0 0 0 0
11931 1.7379 1.1142 0.8218 C 0 0 0 0 0 0
11932 2.8573 1.3467 -0.0397 O 0 0 0 0 0 0
11933 3.2360 0.4995 -0.3124 H 0 0 0 0 0 0
11934 0.9884 -0.1499 0.3846 C 0 0 0 0 0 0
11935 4.2119 1.8906 1.9238 C 0 0 0 0 0 0
11936 5.1433 0.7531 1.4832 C 0 0 0 0 0 0
11937 5.6969 0.0566 2.6743 N 0 3 0 0 0 0
11938 5.0213 0.0826 3.4232 H 0 0 0 0 0 0
11939 5.9006 -0.9035 2.4386 H 0 0 0 0 0 0
11940 6.5448 0.5177 2.9695 H 0 0 0 0 0 0
11941 6.2539 1.2808 0.5691 C 0 0 0 0 0 0
11942 5.7031 1.6475 -0.6890 O 0 0 0 0 0 0
11943 4.8521 2.0859 -0.5528 H 0 0 0 0 0 0
11944 6.9569 2.4896 1.1943 C 0 0 0 0 0 0
11945 7.7051 2.0901 2.3356 O 0 0 0 0 0 0
11946 8.4283 1.5098 2.0602 H 0 0 0 0 0 0
11947 5.9208 3.5372 1.5915 C 0 0 0 0 0 0
11948 4.9628 2.9537 2.4958 O 0 0 0 0 0 0
11949 6.5273 4.7521 2.2713 C 0 0 0 0 0 0
11950 7.5017 5.4443 1.3988 N 0 3 0 0 0 0
11951 8.2718 4.8247 1.1969 H 0 0 0 0 0 0
11952 7.0507 5.7111 0.5366 H 0 0 0 0 0 0
11953 7.8463 6.2684 1.8679 H 0 0 0 0 0 0
11954 -6.6412 -2.9208 2.5718 C 0 0 0 0 0 0
11955 -3.2144 -1.5139 2.5069 C 0 0 0 0 0 0
11956 -2.4106 -2.6700 3.0971 C 0 0 0 0 0 0
11957 -0.9766 -2.5283 2.7492 N 0 3 0 0 0 0
11958 -0.7950 -1.5820 2.4483 H 0 0 0 0 0 0
11959 -0.4120 -2.7379 3.5583 H 0 0 0 0 0 0
11960 -0.7465 -3.1686 2.0035 H 0 0 0 0 0 0
11961 -2.9305 -3.9976 2.5622 C 0 0 0 0 0 0
11962 -2.2276 -5.0666 3.1768 O 0 0 0 0 0 0
11963 -2.3038 -4.9922 4.1382 H 0 0 0 0 0 0
11964 -4.4250 -4.1156 2.8529 C 0 0 0 0 0 0
11965 -4.9326 -5.3212 2.2958 O 0 0 0 0 0 0
11966 -4.7733 -5.3274 1.3420 H 0 0 0 0 0 0
11967 -7.3013 -1.6812 2.1019 N 0 3 0 0 0 0
11968 -8.2804 -1.7076 2.3469 H 0 0 0 0 0 0
11969 -6.8664 -0.8825 2.5390 H 0 0 0 0 0 0
11970 -7.2072 -1.6095 1.1003 H 0 0 0 0 0 0
11971 -5.1575 -2.9199 2.2472 C 0 0 0 0 0 0
11972 -4.6061 -1.6894 2.7586 O 0 0 0 0 0 0
11973 -2.3612 1.8256 -1.5681 C 0 0 0 0 0 0
11974 -2.1772 3.2019 -2.0830 N 0 3 0 0 0 0
11975 -1.3531 3.2364 -2.6639 H 0 0 0 0 0 0
11976 -2.9841 3.4681 -2.6280 H 0 0 0 0 0 0
11977 -2.0698 3.8393 -1.3085 H 0 0 0 0 0 0
11978 -3.6913 1.7186 -0.8308 C 0 0 0 0 0 0
11979 -3.8930 0.3086 -0.2936 C 0 0 0 0 0 0
11980 -5.1755 0.2730 0.3949 N 0 3 0 0 0 0
11981 -5.4648 1.2138 0.6161 H 0 0 0 0 0 0
11982 -5.8656 -0.1602 -0.2009 H 0 0 0 0 0 0
11983 -5.0848 -0.2600 1.2466 H 0 0 0 0 0 0
11984 -2.7540 -0.0505 0.6578 C 0 0 0 0 0 0
11985 -2.9373 -1.3961 1.1396 O 0 0 0 0 0 0
11986 -1.3973 0.0571 -0.0521 C 0 0 0 0 0 0
11987 -0.3416 -0.1852 0.8974 O 0 0 0 0 0 0
11988 -1.1935 1.4423 -0.6605 C 0 0 0 0 0 0
11989 0.0139 1.4582 -1.4104 O 0 0 0 0 0 0
11990 0.2383 2.3699 -1.6422 H 0 0 0 0 0 0
11991 1 2 1 0 0 0
11992 1 3 1 0 0 0
11993 3 4 1 0 0 0
11994 4 6 1 0 0 0
11995 4 5 1 0 0 0
11996 5 11 1 0 0 0
11997 6 8 1 0 0 0
11998 6 7 1 0 0 0
11999 7 12 1 0 0 0
12000 8 11 1 0 0 0
12001 8 9 1 0 0 0
12002 9 10 1 0 0 0
12003 11 64 1 0 0 0
12004 12 13 1 0 0 0
12005 12 25 1 0 0 0
12006 13 18 1 0 0 0
12007 13 14 1 0 0 0
12008 14 17 1 0 0 0
12009 14 16 1 0 0 0
12010 14 15 1 0 0 0
12011 18 21 1 0 0 0
12012 18 19 1 0 0 0
12013 19 20 1 0 0 0
12014 21 24 1 0 0 0
12015 21 22 1 0 0 0
12016 22 23 1 0 0 0
12017 24 26 1 0 0 0
12018 24 25 1 0 0 0
12019 26 27 1 0 0 0
12020 27 30 1 0 0 0
12021 27 29 1 0 0 0
12022 27 28 1 0 0 0
12023 31 48 1 0 0 0
12024 31 44 1 0 0 0
12025 32 33 1 0 0 0
12026 32 49 1 0 0 0
12027 32 62 1 0 0 0
12028 33 38 1 0 0 0
12029 33 34 1 0 0 0
12030 34 37 1 0 0 0
12031 34 36 1 0 0 0
12032 34 35 1 0 0 0
12033 38 41 1 0 0 0
12034 38 39 1 0 0 0
12035 39 40 1 0 0 0
12036 41 48 1 0 0 0
12037 41 42 1 0 0 0
12038 42 43 1 0 0 0
12039 44 47 1 0 0 0
12040 44 46 1 0 0 0
12041 44 45 1 0 0 0
12042 48 49 1 0 0 0
12043 50 55 1 0 0 0
12044 50 65 1 0 0 0
12045 50 51 1 0 0 0
12046 51 54 1 0 0 0
12047 51 53 1 0 0 0
12048 51 52 1 0 0 0
12049 55 56 1 0 0 0
12050 56 61 1 0 0 0
12051 56 57 1 0 0 0
12052 57 60 1 0 0 0
12053 57 59 1 0 0 0
12054 57 58 1 0 0 0
12055 61 63 1 0 0 0
12056 61 62 1 0 0 0
12057 63 65 1 0 0 0
12058 63 64 1 0 0 0
12059 65 66 1 0 0 0
12060 66 67 1 0 0 0
12061 M END
12062 > <CHROM.0>
12063 58.95938666
12064
12065 > <CHROM.1>
12066 63.56274822,44.42641989,78.16337778,-77.94979858,74.25913781,-138.45165565
12067 31.76435647,40.24155753,65.80471243,59.96279861,-62.74958459,173.79449359
12068 -179.04086378,-137.28143543,16.98716367,55.65273598,-58.60453939,-173.11143999
12069 -18.61349964,-113.34761803,178.67177026,69.39167473,0.43060298,-0.03216758
12070 1.36268179,-0.36533365,0.21609212,2.57516402
12071
12072 > <Name>
12073 1NEM.B
12074
12075 > <RI>
12076 3.89357e+07
12077
12078 > <Rbt.Current_Directory>
12079 /tmp/tmpkSNM9f/job_working_directory/000/8/working
12080
12081 > <Rbt.Executable>
12082 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
12083
12084 > <Rbt.Library>
12085 libRbt.so (2013.1, Build901 2013/11/27)
12086
12087 > <Rbt.Parameter_File>
12088 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
12089
12090 > <Rbt.Receptor>
12091 new.prm
12092
12093 > <SCORE>
12094 -21.2517
12095
12096 > <SCORE.INTER>
12097 -31.6669
12098
12099 > <SCORE.INTER.CONST>
12100 1
12101
12102 > <SCORE.INTER.POLAR>
12103 -6.4794
12104
12105 > <SCORE.INTER.REPUL>
12106 0.560473
12107
12108 > <SCORE.INTER.ROT>
12109 9
12110
12111 > <SCORE.INTER.VDW>
12112 -26.8393
12113
12114 > <SCORE.INTER.norm>
12115 -0.753973
12116
12117 > <SCORE.INTRA>
12118 10.3787
12119
12120 > <SCORE.INTRA.DIHEDRAL>
12121 11.4502
12122
12123 > <SCORE.INTRA.DIHEDRAL.0>
12124 22.4324
12125
12126 > <SCORE.INTRA.POLAR>
12127 -1.14509
12128
12129 > <SCORE.INTRA.POLAR.0>
12130 -1.83749
12131
12132 > <SCORE.INTRA.REPUL>
12133 0
12134
12135 > <SCORE.INTRA.REPUL.0>
12136 0
12137
12138 > <SCORE.INTRA.VDW>
12139 8.54685
12140
12141 > <SCORE.INTRA.VDW.0>
12142 -7.61953
12143
12144 > <SCORE.INTRA.norm>
12145 0.247111
12146
12147 > <SCORE.RESTR>
12148 0.00273692
12149
12150 > <SCORE.RESTR.CAVITY>
12151 0.00273692
12152
12153 > <SCORE.RESTR.norm>
12154 6.51648e-05
12155
12156 > <SCORE.SYSTEM>
12157 0.0337877
12158
12159 > <SCORE.SYSTEM.CONST>
12160 0
12161
12162 > <SCORE.SYSTEM.DIHEDRAL>
12163 0.141247
12164
12165 > <SCORE.SYSTEM.POLAR>
12166 -0.00857891
12167
12168 > <SCORE.SYSTEM.VDW>
12169 -0.00766751
12170
12171 > <SCORE.SYSTEM.norm>
12172 0.00080447
12173
12174 > <SCORE.heavy>
12175 42
12176
12177 > <SCORE.norm>
12178 -0.505993
12179
12180 $$$$
12181 1NEM.B
12182 rDOCK(R) 3D
12183 libRbt.so/2013.1/901 2013/11/27
12184 67 70 0 0 0 0 0 0 0 0999 V2000
12185 4.6871 -0.3813 -1.4629 O 0 0 0 0 0 0
12186 4.9817 -0.4225 -0.5432 H 0 0 0 0 0 0
12187 4.1626 0.9194 -1.7370 C 0 0 0 0 0 0
12188 2.8649 1.2118 -0.9851 C 0 0 0 0 0 0
12189 1.7967 0.4209 -1.4978 O 0 0 0 0 0 0
12190 2.8900 0.8452 0.4902 C 0 0 0 0 0 0
12191 3.7215 1.8016 1.1515 O 0 0 0 0 0 0
12192 1.4030 0.9263 0.7801 C 0 0 0 0 0 0
12193 0.9195 2.2733 0.7509 O 0 0 0 0 0 0
12194 0.7569 2.5379 -0.1651 H 0 0 0 0 0 0
12195 0.8814 0.1513 -0.4356 C 0 0 0 0 0 0
12196 3.9170 1.6075 2.5231 C 0 0 0 0 0 0
12197 4.5079 2.8846 3.1357 C 0 0 0 0 0 0
12198 5.7263 3.2928 2.3879 N 0 3 0 0 0 0
12199 5.5808 3.1434 1.4008 H 0 0 0 0 0 0
12200 5.9130 4.2704 2.5560 H 0 0 0 0 0 0
12201 6.5124 2.7417 2.6996 H 0 0 0 0 0 0
12202 4.7980 2.6902 4.6275 C 0 0 0 0 0 0
12203 3.5739 2.6173 5.3465 O 0 0 0 0 0 0
12204 3.0736 1.8434 5.0537 H 0 0 0 0 0 0
12205 5.6134 1.4165 4.8708 C 0 0 0 0 0 0
12206 6.9286 1.5652 4.3508 O 0 0 0 0 0 0
12207 7.4401 0.7649 4.5337 H 0 0 0 0 0 0
12208 4.9218 0.2295 4.2062 C 0 0 0 0 0 0
12209 4.7531 0.4915 2.7995 O 0 0 0 0 0 0
12210 5.6923 -1.0710 4.3516 C 0 0 0 0 0 0
12211 4.8643 -2.2459 3.9998 N 0 3 0 0 0 0
12212 5.4366 -3.0765 4.0122 H 0 0 0 0 0 0
12213 4.1168 -2.3433 4.6705 H 0 0 0 0 0 0
12214 4.4751 -2.1184 3.0777 H 0 0 0 0 0 0
12215 -5.5594 -3.1579 1.4150 C 0 0 0 0 0 0
12216 -2.6109 -1.7224 -0.3093 C 0 0 0 0 0 0
12217 -3.2093 -0.4507 -0.9057 C 0 0 0 0 0 0
12218 -2.1344 0.5122 -1.2448 N 0 3 0 0 0 0
12219 -1.5120 0.6132 -0.4566 H 0 0 0 0 0 0
12220 -1.6166 0.1717 -2.0405 H 0 0 0 0 0 0
12221 -2.5431 1.4079 -1.4677 H 0 0 0 0 0 0
12222 -4.1687 0.1931 0.0863 C 0 0 0 0 0 0
12223 -4.7764 1.3297 -0.5083 O 0 0 0 0 0 0
12224 -5.3023 1.0523 -1.2713 H 0 0 0 0 0 0
12225 -5.2360 -0.8194 0.4957 C 0 0 0 0 0 0
12226 -6.0949 -0.2481 1.4741 O 0 0 0 0 0 0
12227 -6.5853 0.4875 1.0823 H 0 0 0 0 0 0
12228 -6.6106 -3.2851 0.3797 N 0 3 0 0 0 0
12229 -7.1240 -2.4183 0.3131 H 0 0 0 0 0 0
12230 -6.1824 -3.4918 -0.5103 H 0 0 0 0 0 0
12231 -7.2412 -4.0309 0.6311 H 0 0 0 0 0 0
12232 -4.5628 -2.0662 1.0663 C 0 0 0 0 0 0
12233 -3.6409 -2.6166 0.1036 O 0 0 0 0 0 0
12234 1.3555 -3.3819 2.8491 C 0 0 0 0 0 0
12235 2.3749 -4.3953 3.2055 N 0 3 0 0 0 0
12236 2.9421 -4.0493 3.9647 H 0 0 0 0 0 0
12237 1.9163 -5.2483 3.4901 H 0 0 0 0 0 0
12238 2.9604 -4.5796 2.4049 H 0 0 0 0 0 0
12239 -0.0250 -4.0267 2.7987 C 0 0 0 0 0 0
12240 -1.0835 -2.9964 2.4309 C 0 0 0 0 0 0
12241 -2.3727 -3.6725 2.4015 N 0 3 0 0 0 0
12242 -3.0798 -3.0654 2.7876 H 0 0 0 0 0 0
12243 -2.6105 -3.9026 1.4478 H 0 0 0 0 0 0
12244 -2.3208 -4.5186 2.9483 H 0 0 0 0 0 0
12245 -0.7586 -2.3838 1.0706 C 0 0 0 0 0 0
12246 -1.7491 -1.3900 0.7428 O 0 0 0 0 0 0
12247 0.6318 -1.7336 1.0843 C 0 0 0 0 0 0
12248 0.9496 -1.2592 -0.2381 O 0 0 0 0 0 0
12249 1.7085 -2.7264 1.5149 C 0 0 0 0 0 0
12250 2.9547 -2.0530 1.6334 O 0 0 0 0 0 0
12251 3.6763 -2.6842 1.5063 H 0 0 0 0 0 0
12252 1 2 1 0 0 0
12253 1 3 1 0 0 0
12254 3 4 1 0 0 0
12255 4 6 1 0 0 0
12256 4 5 1 0 0 0
12257 5 11 1 0 0 0
12258 6 8 1 0 0 0
12259 6 7 1 0 0 0
12260 7 12 1 0 0 0
12261 8 11 1 0 0 0
12262 8 9 1 0 0 0
12263 9 10 1 0 0 0
12264 11 64 1 0 0 0
12265 12 13 1 0 0 0
12266 12 25 1 0 0 0
12267 13 18 1 0 0 0
12268 13 14 1 0 0 0
12269 14 17 1 0 0 0
12270 14 16 1 0 0 0
12271 14 15 1 0 0 0
12272 18 21 1 0 0 0
12273 18 19 1 0 0 0
12274 19 20 1 0 0 0
12275 21 24 1 0 0 0
12276 21 22 1 0 0 0
12277 22 23 1 0 0 0
12278 24 26 1 0 0 0
12279 24 25 1 0 0 0
12280 26 27 1 0 0 0
12281 27 30 1 0 0 0
12282 27 29 1 0 0 0
12283 27 28 1 0 0 0
12284 31 48 1 0 0 0
12285 31 44 1 0 0 0
12286 32 33 1 0 0 0
12287 32 49 1 0 0 0
12288 32 62 1 0 0 0
12289 33 38 1 0 0 0
12290 33 34 1 0 0 0
12291 34 37 1 0 0 0
12292 34 36 1 0 0 0
12293 34 35 1 0 0 0
12294 38 41 1 0 0 0
12295 38 39 1 0 0 0
12296 39 40 1 0 0 0
12297 41 48 1 0 0 0
12298 41 42 1 0 0 0
12299 42 43 1 0 0 0
12300 44 47 1 0 0 0
12301 44 46 1 0 0 0
12302 44 45 1 0 0 0
12303 48 49 1 0 0 0
12304 50 55 1 0 0 0
12305 50 65 1 0 0 0
12306 50 51 1 0 0 0
12307 51 54 1 0 0 0
12308 51 53 1 0 0 0
12309 51 52 1 0 0 0
12310 55 56 1 0 0 0
12311 56 61 1 0 0 0
12312 56 57 1 0 0 0
12313 57 60 1 0 0 0
12314 57 59 1 0 0 0
12315 57 58 1 0 0 0
12316 61 63 1 0 0 0
12317 61 62 1 0 0 0
12318 63 65 1 0 0 0
12319 63 64 1 0 0 0
12320 65 66 1 0 0 0
12321 66 67 1 0 0 0
12322 M END
12323 > <CHROM.0>
12324 177.78546261
12325
12326 > <CHROM.1>
12327 -67.52853627,-69.63696738,-177.64706066,-165.43634754,81.60324102,153.02276789
12328 39.46639649,62.98960843,178.35459929,166.06782858,173.92041819,41.38848826
12329 -61.31654868,-157.95743257,-49.11599945,62.90999059,65.19649438,-129.62931899
12330 141.27515309,-110.63712001,105.63086277,83.27135244,0.81264433,-0.49320320
12331 1.45117995,0.09093008,-0.36730756,-0.58240411
12332
12333 > <Name>
12334 1NEM.B
12335
12336 > <RI>
12337 3.89357e+07
12338
12339 > <Rbt.Current_Directory>
12340 /tmp/tmpkSNM9f/job_working_directory/000/8/working
12341
12342 > <Rbt.Executable>
12343 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
12344
12345 > <Rbt.Library>
12346 libRbt.so (2013.1, Build901 2013/11/27)
12347
12348 > <Rbt.Parameter_File>
12349 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
12350
12351 > <Rbt.Receptor>
12352 new.prm
12353
12354 > <SCORE>
12355 -21.1437
12356
12357 > <SCORE.INTER>
12358 -29.0265
12359
12360 > <SCORE.INTER.CONST>
12361 1
12362
12363 > <SCORE.INTER.POLAR>
12364 -6.66721
12365
12366 > <SCORE.INTER.REPUL>
12367 0.449717
12368
12369 > <SCORE.INTER.ROT>
12370 9
12371
12372 > <SCORE.INTER.VDW>
12373 -23.0066
12374
12375 > <SCORE.INTER.norm>
12376 -0.691107
12377
12378 > <SCORE.INTRA>
12379 8.05055
12380
12381 > <SCORE.INTRA.DIHEDRAL>
12382 11.7425
12383
12384 > <SCORE.INTRA.DIHEDRAL.0>
12385 22.4324
12386
12387 > <SCORE.INTRA.POLAR>
12388 -0.448526
12389
12390 > <SCORE.INTRA.POLAR.0>
12391 -1.83749
12392
12393 > <SCORE.INTRA.REPUL>
12394 0
12395
12396 > <SCORE.INTRA.REPUL.0>
12397 0
12398
12399 > <SCORE.INTRA.VDW>
12400 3.70429
12401
12402 > <SCORE.INTRA.VDW.0>
12403 -7.61953
12404
12405 > <SCORE.INTRA.norm>
12406 0.19168
12407
12408 > <SCORE.RESTR>
12409 0
12410
12411 > <SCORE.RESTR.CAVITY>
12412 0
12413
12414 > <SCORE.RESTR.norm>
12415 0
12416
12417 > <SCORE.SYSTEM>
12418 -0.167726
12419
12420 > <SCORE.SYSTEM.CONST>
12421 0
12422
12423 > <SCORE.SYSTEM.DIHEDRAL>
12424 0.159367
12425
12426 > <SCORE.SYSTEM.VDW>
12427 -0.247409
12428
12429 > <SCORE.SYSTEM.norm>
12430 -0.00399347
12431
12432 > <SCORE.heavy>
12433 42
12434
12435 > <SCORE.norm>
12436 -0.503421
12437
12438 $$$$
12439 1NEM.B
12440 rDOCK(R) 3D
12441 libRbt.so/2013.1/901 2013/11/27
12442 67 70 0 0 0 0 0 0 0 0999 V2000
12443 2.8223 -3.5720 2.9820 O 0 0 0 0 0 0
12444 2.6074 -4.3000 3.5804 H 0 0 0 0 0 0
12445 1.7896 -3.4400 2.0030 C 0 0 0 0 0 0
12446 1.9920 -2.2409 1.0778 C 0 0 0 0 0 0
12447 0.8506 -2.0471 0.2477 O 0 0 0 0 0 0
12448 2.1320 -0.9056 1.7912 C 0 0 0 0 0 0
12449 3.4169 -0.8912 2.4173 O 0 0 0 0 0 0
12450 1.9484 0.0189 0.6022 C 0 0 0 0 0 0
12451 3.0616 -0.0290 -0.2965 O 0 0 0 0 0 0
12452 3.1318 -0.9158 -0.6762 H 0 0 0 0 0 0
12453 0.7261 -0.6530 -0.0345 C 0 0 0 0 0 0
12454 3.8982 0.3615 2.8126 C 0 0 0 0 0 0
12455 4.6788 0.9930 1.6519 C 0 0 0 0 0 0
12456 5.7235 0.0525 1.1680 N 0 3 0 0 0 0
12457 5.6762 -0.8044 1.6984 H 0 0 0 0 0 0
12458 5.5696 -0.1481 0.1908 H 0 0 0 0 0 0
12459 6.6340 0.4718 1.2860 H 0 0 0 0 0 0
12460 5.2786 2.3403 2.0672 C 0 0 0 0 0 0
12461 4.2405 3.3001 2.2151 O 0 0 0 0 0 0
12462 3.5846 2.9710 2.8448 H 0 0 0 0 0 0
12463 6.0562 2.2178 3.3812 C 0 0 0 0 0 0
12464 7.2310 1.4399 3.1893 O 0 0 0 0 0 0
12465 6.9987 0.5010 3.1840 H 0 0 0 0 0 0
12466 5.1711 1.5712 4.4430 C 0 0 0 0 0 0
12467 4.7119 0.2878 3.9760 O 0 0 0 0 0 0
12468 5.8819 1.3607 5.7683 C 0 0 0 0 0 0
12469 6.4296 2.6250 6.3083 N 0 3 0 0 0 0
12470 5.6981 3.3185 6.3479 H 0 0 0 0 0 0
12471 6.7913 2.4653 7.2365 H 0 0 0 0 0 0
12472 7.1723 2.9522 5.7089 H 0 0 0 0 0 0
12473 -4.8445 -2.2298 4.4733 C 0 0 0 0 0 0
12474 -2.2782 -2.1174 1.8034 C 0 0 0 0 0 0
12475 -1.9541 -3.6009 1.6443 C 0 0 0 0 0 0
12476 -1.3044 -3.8468 0.3347 N 0 3 0 0 0 0
12477 -1.2820 -4.8391 0.1510 H 0 0 0 0 0 0
12478 -1.8268 -3.3821 -0.3922 H 0 0 0 0 0 0
12479 -0.3616 -3.4866 0.3540 H 0 0 0 0 0 0
12480 -3.2283 -4.4295 1.7386 C 0 0 0 0 0 0
12481 -2.9051 -5.8097 1.6673 O 0 0 0 0 0 0
12482 -2.5434 -6.0115 0.7932 H 0 0 0 0 0 0
12483 -3.9403 -4.1240 3.0545 C 0 0 0 0 0 0
12484 -5.1660 -4.8415 3.1194 O 0 0 0 0 0 0
12485 -5.7095 -4.6210 2.3506 H 0 0 0 0 0 0
12486 -3.9603 -2.5603 5.6143 N 0 3 0 0 0 0
12487 -4.4359 -3.1996 6.2344 H 0 0 0 0 0 0
12488 -3.1150 -2.9910 5.2707 H 0 0 0 0 0 0
12489 -3.7284 -1.7161 6.1150 H 0 0 0 0 0 0
12490 -4.2158 -2.6245 3.1482 C 0 0 0 0 0 0
12491 -2.9845 -1.8850 3.0191 O 0 0 0 0 0 0
12492 -2.7107 1.9829 -1.4676 C 0 0 0 0 0 0
12493 -2.6333 3.4340 -1.7533 N 0 3 0 0 0 0
12494 -3.3092 3.6737 -2.4628 H 0 0 0 0 0 0
12495 -2.8313 3.9538 -0.9110 H 0 0 0 0 0 0
12496 -1.7068 3.6635 -2.0799 H 0 0 0 0 0 0
12497 -4.0079 1.6650 -0.7325 C 0 0 0 0 0 0
12498 -4.1002 0.1760 -0.4300 C 0 0 0 0 0 0
12499 -5.3561 -0.0604 0.2678 N 0 3 0 0 0 0
12500 -6.0831 -0.2534 -0.4044 H 0 0 0 0 0 0
12501 -5.2530 -0.8497 0.8885 H 0 0 0 0 0 0
12502 -5.6020 0.7583 0.8034 H 0 0 0 0 0 0
12503 -2.9117 -0.2524 0.4276 C 0 0 0 0 0 0
12504 -2.9914 -1.6678 0.6857 O 0 0 0 0 0 0
12505 -1.5871 0.0635 -0.2808 C 0 0 0 0 0 0
12506 -0.4895 -0.2554 0.5957 O 0 0 0 0 0 0
12507 -1.4934 1.5399 -0.6576 C 0 0 0 0 0 0
12508 -0.3128 1.7615 -1.4177 O 0 0 0 0 0 0
12509 -0.3352 1.2154 -2.2156 H 0 0 0 0 0 0
12510 1 2 1 0 0 0
12511 1 3 1 0 0 0
12512 3 4 1 0 0 0
12513 4 6 1 0 0 0
12514 4 5 1 0 0 0
12515 5 11 1 0 0 0
12516 6 8 1 0 0 0
12517 6 7 1 0 0 0
12518 7 12 1 0 0 0
12519 8 11 1 0 0 0
12520 8 9 1 0 0 0
12521 9 10 1 0 0 0
12522 11 64 1 0 0 0
12523 12 13 1 0 0 0
12524 12 25 1 0 0 0
12525 13 18 1 0 0 0
12526 13 14 1 0 0 0
12527 14 17 1 0 0 0
12528 14 16 1 0 0 0
12529 14 15 1 0 0 0
12530 18 21 1 0 0 0
12531 18 19 1 0 0 0
12532 19 20 1 0 0 0
12533 21 24 1 0 0 0
12534 21 22 1 0 0 0
12535 22 23 1 0 0 0
12536 24 26 1 0 0 0
12537 24 25 1 0 0 0
12538 26 27 1 0 0 0
12539 27 30 1 0 0 0
12540 27 29 1 0 0 0
12541 27 28 1 0 0 0
12542 31 48 1 0 0 0
12543 31 44 1 0 0 0
12544 32 33 1 0 0 0
12545 32 49 1 0 0 0
12546 32 62 1 0 0 0
12547 33 38 1 0 0 0
12548 33 34 1 0 0 0
12549 34 37 1 0 0 0
12550 34 36 1 0 0 0
12551 34 35 1 0 0 0
12552 38 41 1 0 0 0
12553 38 39 1 0 0 0
12554 39 40 1 0 0 0
12555 41 48 1 0 0 0
12556 41 42 1 0 0 0
12557 42 43 1 0 0 0
12558 44 47 1 0 0 0
12559 44 46 1 0 0 0
12560 44 45 1 0 0 0
12561 48 49 1 0 0 0
12562 50 55 1 0 0 0
12563 50 65 1 0 0 0
12564 50 51 1 0 0 0
12565 51 54 1 0 0 0
12566 51 53 1 0 0 0
12567 51 52 1 0 0 0
12568 55 56 1 0 0 0
12569 56 61 1 0 0 0
12570 56 57 1 0 0 0
12571 57 60 1 0 0 0
12572 57 59 1 0 0 0
12573 57 58 1 0 0 0
12574 61 63 1 0 0 0
12575 61 62 1 0 0 0
12576 63 65 1 0 0 0
12577 63 64 1 0 0 0
12578 65 66 1 0 0 0
12579 66 67 1 0 0 0
12580 M END
12581 > <CHROM.0>
12582 51.30508744
12583
12584 > <CHROM.1>
12585 175.51612384,-171.97287814,163.06579666,-88.93718337,63.78022904,-109.43169084
12586 1.18602498,55.70748713,-79.26125900,56.53757767,53.12192143,60.72103853,-120.41142067
12587 -156.43515171,-167.47255491,-65.58181490,-56.38665523,-70.52713043,89.76883731
12588 -158.46173762,150.40669491,-63.01491870,0.32645589,-0.65595287,1.74309172
12589 -0.16977887,0.36040179,2.46983433
12590
12591 > <Name>
12592 1NEM.B
12593
12594 > <RI>
12595 3.89357e+07
12596
12597 > <Rbt.Current_Directory>
12598 /tmp/tmpkSNM9f/job_working_directory/000/8/working
12599
12600 > <Rbt.Executable>
12601 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
12602
12603 > <Rbt.Library>
12604 libRbt.so (2013.1, Build901 2013/11/27)
12605
12606 > <Rbt.Parameter_File>
12607 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
12608
12609 > <Rbt.Receptor>
12610 new.prm
12611
12612 > <SCORE>
12613 -21.1301
12614
12615 > <SCORE.INTER>
12616 -32.6363
12617
12618 > <SCORE.INTER.CONST>
12619 1
12620
12621 > <SCORE.INTER.POLAR>
12622 -6.07498
12623
12624 > <SCORE.INTER.REPUL>
12625 1.27811
12626
12627 > <SCORE.INTER.ROT>
12628 9
12629
12630 > <SCORE.INTER.VDW>
12631 -32.7719
12632
12633 > <SCORE.INTER.norm>
12634 -0.777055
12635
12636 > <SCORE.INTRA>
12637 11.3619
12638
12639 > <SCORE.INTRA.DIHEDRAL>
12640 9.75916
12641
12642 > <SCORE.INTRA.DIHEDRAL.0>
12643 22.4324
12644
12645 > <SCORE.INTRA.POLAR>
12646 0.551865
12647
12648 > <SCORE.INTRA.POLAR.0>
12649 -1.83749
12650
12651 > <SCORE.INTRA.REPUL>
12652 0.0322334
12653
12654 > <SCORE.INTRA.REPUL.0>
12655 0
12656
12657 > <SCORE.INTRA.VDW>
12658 4.44484
12659
12660 > <SCORE.INTRA.VDW.0>
12661 -7.61953
12662
12663 > <SCORE.INTRA.norm>
12664 0.270522
12665
12666 > <SCORE.RESTR>
12667 0
12668
12669 > <SCORE.RESTR.CAVITY>
12670 0
12671
12672 > <SCORE.RESTR.norm>
12673 0
12674
12675 > <SCORE.SYSTEM>
12676 0.14427
12677
12678 > <SCORE.SYSTEM.CONST>
12679 0
12680
12681 > <SCORE.SYSTEM.DIHEDRAL>
12682 0.488922
12683
12684 > <SCORE.SYSTEM.POLAR>
12685 -0.0348691
12686
12687 > <SCORE.SYSTEM.VDW>
12688 0.0183634
12689
12690 > <SCORE.SYSTEM.norm>
12691 0.00343499
12692
12693 > <SCORE.heavy>
12694 42
12695
12696 > <SCORE.norm>
12697 -0.503098
12698
12699 $$$$
12700 1NEM.B
12701 rDOCK(R) 3D
12702 libRbt.so/2013.1/901 2013/11/27
12703 67 70 0 0 0 0 0 0 0 0999 V2000
12704 2.1187 3.2601 -3.6382 O 0 0 0 0 0 0
12705 1.5172 4.0104 -3.5398 H 0 0 0 0 0 0
12706 1.4723 2.0691 -3.1845 C 0 0 0 0 0 0
12707 1.0858 2.1237 -1.7072 C 0 0 0 0 0 0
12708 0.1694 1.0809 -1.3876 O 0 0 0 0 0 0
12709 2.2350 1.8827 -0.7414 C 0 0 0 0 0 0
12710 3.0660 3.0454 -0.7715 O 0 0 0 0 0 0
12711 1.4349 1.6557 0.5274 C 0 0 0 0 0 0
12712 0.8142 2.8570 0.9972 O 0 0 0 0 0 0
12713 0.3250 2.6707 1.8105 H 0 0 0 0 0 0
12714 0.3758 0.6963 -0.0282 C 0 0 0 0 0 0
12715 4.2036 3.0137 0.0423 C 0 0 0 0 0 0
12716 5.4512 2.8587 -0.8379 C 0 0 0 0 0 0
12717 5.2992 1.6839 -1.7363 N 0 3 0 0 0 0
12718 6.0484 1.6782 -2.4120 H 0 0 0 0 0 0
12719 5.3327 0.8357 -1.1901 H 0 0 0 0 0 0
12720 4.4131 1.7402 -2.2163 H 0 0 0 0 0 0
12721 6.7153 2.7543 0.0215 C 0 0 0 0 0 0
12722 6.9921 4.0141 0.6190 O 0 0 0 0 0 0
12723 7.8753 3.9973 1.0122 H 0 0 0 0 0 0
12724 6.5555 1.6918 1.1132 C 0 0 0 0 0 0
12725 6.5063 0.3934 0.5354 O 0 0 0 0 0 0
12726 7.4065 0.0683 0.3956 H 0 0 0 0 0 0
12727 5.2786 1.9579 1.9054 C 0 0 0 0 0 0
12728 4.1482 1.9758 1.0122 O 0 0 0 0 0 0
12729 5.0115 0.9172 2.9785 C 0 0 0 0 0 0
12730 6.1112 0.8474 3.9662 N 0 3 0 0 0 0
12731 6.9533 0.5303 3.5101 H 0 0 0 0 0 0
12732 6.2675 1.7628 4.3606 H 0 0 0 0 0 0
12733 5.8624 0.2020 4.7007 H 0 0 0 0 0 0
12734 -5.1267 -0.6719 3.6828 C 0 0 0 0 0 0
12735 -3.0700 -1.0394 0.6231 C 0 0 0 0 0 0
12736 -3.5352 0.1660 -0.1905 C 0 0 0 0 0 0
12737 -2.5395 0.4925 -1.2390 N 0 3 0 0 0 0
12738 -2.2951 -0.3464 -1.7443 H 0 0 0 0 0 0
12739 -2.9325 1.1670 -1.8776 H 0 0 0 0 0 0
12740 -1.7122 0.8792 -0.8087 H 0 0 0 0 0 0
12741 -3.7233 1.3723 0.7196 C 0 0 0 0 0 0
12742 -4.2295 2.4631 -0.0343 O 0 0 0 0 0 0
12743 -5.1884 2.3751 -0.1252 H 0 0 0 0 0 0
12744 -4.6921 1.0171 1.8453 C 0 0 0 0 0 0
12745 -4.8197 2.1159 2.7386 O 0 0 0 0 0 0
12746 -5.2881 2.8375 2.2970 H 0 0 0 0 0 0
12747 -4.4977 -1.6812 4.5652 N 0 3 0 0 0 0
12748 -3.7898 -1.2379 5.1324 H 0 0 0 0 0 0
12749 -5.2006 -2.0898 5.1628 H 0 0 0 0 0 0
12750 -4.0742 -2.4026 4.0019 H 0 0 0 0 0 0
12751 -4.1694 -0.2030 2.6010 C 0 0 0 0 0 0
12752 -3.9759 -1.3047 1.6908 O 0 0 0 0 0 0
12753 1.2195 -3.6511 2.1517 C 0 0 0 0 0 0
12754 2.1322 -4.8151 2.0773 N 0 3 0 0 0 0
12755 1.8543 -5.5046 2.7593 H 0 0 0 0 0 0
12756 2.0878 -5.2191 1.1533 H 0 0 0 0 0 0
12757 3.0763 -4.5149 2.2678 H 0 0 0 0 0 0
12758 -0.2287 -4.1174 2.0545 C 0 0 0 0 0 0
12759 -1.1788 -2.9303 2.1273 C 0 0 0 0 0 0
12760 -2.5389 -3.4412 2.0309 N 0 3 0 0 0 0
12761 -2.6817 -3.8476 1.1187 H 0 0 0 0 0 0
12762 -2.6853 -4.1449 2.7397 H 0 0 0 0 0 0
12763 -3.1922 -2.6850 2.1683 H 0 0 0 0 0 0
12764 -0.8803 -1.9581 0.9885 C 0 0 0 0 0 0
12765 -1.7647 -0.8242 1.0811 O 0 0 0 0 0 0
12766 0.5757 -1.4762 1.0515 C 0 0 0 0 0 0
12767 0.8533 -0.6458 -0.0922 O 0 0 0 0 0 0
12768 1.5529 -2.6490 1.0476 C 0 0 0 0 0 0
12769 2.8764 -2.1644 1.2321 O 0 0 0 0 0 0
12770 3.0566 -2.0689 2.1775 H 0 0 0 0 0 0
12771 1 2 1 0 0 0
12772 1 3 1 0 0 0
12773 3 4 1 0 0 0
12774 4 6 1 0 0 0
12775 4 5 1 0 0 0
12776 5 11 1 0 0 0
12777 6 8 1 0 0 0
12778 6 7 1 0 0 0
12779 7 12 1 0 0 0
12780 8 11 1 0 0 0
12781 8 9 1 0 0 0
12782 9 10 1 0 0 0
12783 11 64 1 0 0 0
12784 12 13 1 0 0 0
12785 12 25 1 0 0 0
12786 13 18 1 0 0 0
12787 13 14 1 0 0 0
12788 14 17 1 0 0 0
12789 14 16 1 0 0 0
12790 14 15 1 0 0 0
12791 18 21 1 0 0 0
12792 18 19 1 0 0 0
12793 19 20 1 0 0 0
12794 21 24 1 0 0 0
12795 21 22 1 0 0 0
12796 22 23 1 0 0 0
12797 24 26 1 0 0 0
12798 24 25 1 0 0 0
12799 26 27 1 0 0 0
12800 27 30 1 0 0 0
12801 27 29 1 0 0 0
12802 27 28 1 0 0 0
12803 31 48 1 0 0 0
12804 31 44 1 0 0 0
12805 32 33 1 0 0 0
12806 32 49 1 0 0 0
12807 32 62 1 0 0 0
12808 33 38 1 0 0 0
12809 33 34 1 0 0 0
12810 34 37 1 0 0 0
12811 34 36 1 0 0 0
12812 34 35 1 0 0 0
12813 38 41 1 0 0 0
12814 38 39 1 0 0 0
12815 39 40 1 0 0 0
12816 41 48 1 0 0 0
12817 41 42 1 0 0 0
12818 42 43 1 0 0 0
12819 44 47 1 0 0 0
12820 44 46 1 0 0 0
12821 44 45 1 0 0 0
12822 48 49 1 0 0 0
12823 50 55 1 0 0 0
12824 50 65 1 0 0 0
12825 50 51 1 0 0 0
12826 51 54 1 0 0 0
12827 51 53 1 0 0 0
12828 51 52 1 0 0 0
12829 55 56 1 0 0 0
12830 56 61 1 0 0 0
12831 56 57 1 0 0 0
12832 57 60 1 0 0 0
12833 57 59 1 0 0 0
12834 57 58 1 0 0 0
12835 61 63 1 0 0 0
12836 61 62 1 0 0 0
12837 63 65 1 0 0 0
12838 63 64 1 0 0 0
12839 65 66 1 0 0 0
12840 66 67 1 0 0 0
12841 M END
12842 > <CHROM.0>
12843 -67.39638271
12844
12845 > <CHROM.1>
12846 -61.50099486,165.65051518,-179.00140505,107.64594962,-179.31465368,-152.57064815
12847 170.71903765,-168.74097042,84.62691013,59.64336200,-64.58399457,-169.19427681
12848 70.01553205,-137.73116837,49.13754701,82.38368167,69.10285867,-52.31661388
12849 -65.57227499,-77.83046991,78.63026354,-36.74407219,0.80493169,0.36019330
12850 0.77722059,0.35020159,-0.01825890,-0.56707717
12851
12852 > <Name>
12853 1NEM.B
12854
12855 > <RI>
12856 3.89357e+07
12857
12858 > <Rbt.Current_Directory>
12859 /tmp/tmpkSNM9f/job_working_directory/000/8/working
12860
12861 > <Rbt.Executable>
12862 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
12863
12864 > <Rbt.Library>
12865 libRbt.so (2013.1, Build901 2013/11/27)
12866
12867 > <Rbt.Parameter_File>
12868 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
12869
12870 > <Rbt.Receptor>
12871 new.prm
12872
12873 > <SCORE>
12874 -20.966
12875
12876 > <SCORE.INTER>
12877 -26.3782
12878
12879 > <SCORE.INTER.CONST>
12880 1
12881
12882 > <SCORE.INTER.POLAR>
12883 -4.77854
12884
12885 > <SCORE.INTER.REPUL>
12886 0.594981
12887
12888 > <SCORE.INTER.ROT>
12889 9
12890
12891 > <SCORE.INTER.VDW>
12892 -27.5061
12893
12894 > <SCORE.INTER.norm>
12895 -0.628053
12896
12897 > <SCORE.INTRA>
12898 5.43536
12899
12900 > <SCORE.INTRA.DIHEDRAL>
12901 7.0396
12902
12903 > <SCORE.INTRA.DIHEDRAL.0>
12904 22.4324
12905
12906 > <SCORE.INTRA.POLAR>
12907 -0.765933
12908
12909 > <SCORE.INTRA.POLAR.0>
12910 -1.83749
12911
12912 > <SCORE.INTRA.REPUL>
12913 0.00768733
12914
12915 > <SCORE.INTRA.REPUL.0>
12916 0
12917
12918 > <SCORE.INTRA.VDW>
12919 4.48129
12920
12921 > <SCORE.INTRA.VDW.0>
12922 -7.61953
12923
12924 > <SCORE.INTRA.norm>
12925 0.129413
12926
12927 > <SCORE.RESTR>
12928 0.00620607
12929
12930 > <SCORE.RESTR.CAVITY>
12931 0.00620607
12932
12933 > <SCORE.RESTR.norm>
12934 0.000147764
12935
12936 > <SCORE.SYSTEM>
12937 -0.0293379
12938
12939 > <SCORE.SYSTEM.CONST>
12940 0
12941
12942 > <SCORE.SYSTEM.DIHEDRAL>
12943 0.392635
12944
12945 > <SCORE.SYSTEM.VDW>
12946 -0.225656
12947
12948 > <SCORE.SYSTEM.norm>
12949 -0.000698522
12950
12951 > <SCORE.heavy>
12952 42
12953
12954 > <SCORE.norm>
12955 -0.499191
12956
12957 $$$$
12958 1NEM.B
12959 rDOCK(R) 3D
12960 libRbt.so/2013.1/901 2013/11/27
12961 67 70 0 0 0 0 0 0 0 0999 V2000
12962 -3.4393 -2.3559 -0.0032 O 0 0 0 0 0 0
12963 -4.1533 -1.8082 -0.3560 H 0 0 0 0 0 0
12964 -2.2449 -1.5772 0.0926 C 0 0 0 0 0 0
12965 -1.0815 -2.3412 0.7230 C 0 0 0 0 0 0
12966 0.1654 -1.7826 0.3194 O 0 0 0 0 0 0
12967 -1.0201 -2.2646 2.2402 C 0 0 0 0 0 0
12968 -2.0851 -3.0708 2.7495 O 0 0 0 0 0 0
12969 0.3869 -2.7928 2.4477 C 0 0 0 0 0 0
12970 0.4889 -4.1897 2.1520 O 0 0 0 0 0 0
12971 1.3862 -4.4955 2.3440 H 0 0 0 0 0 0
12972 1.1097 -1.9714 1.3735 C 0 0 0 0 0 0
12973 -3.3722 -2.5326 2.6455 C 0 0 0 0 0 0
12974 -3.7236 -1.8050 3.9503 C 0 0 0 0 0 0
12975 -3.5235 -2.7127 5.1106 N 0 3 0 0 0 0
12976 -3.5453 -2.1763 5.9648 H 0 0 0 0 0 0
12977 -4.2594 -3.4034 5.1286 H 0 0 0 0 0 0
12978 -2.6303 -3.1749 5.0257 H 0 0 0 0 0 0
12979 -5.1532 -1.2562 3.9008 C 0 0 0 0 0 0
12980 -5.2157 -0.1677 2.9888 O 0 0 0 0 0 0
12981 -5.0155 -0.4825 2.0967 H 0 0 0 0 0 0
12982 -6.1474 -2.3410 3.4750 C 0 0 0 0 0 0
12983 -6.2657 -3.3288 4.4910 O 0 0 0 0 0 0
12984 -6.7446 -2.9593 5.2458 H 0 0 0 0 0 0
12985 -5.6775 -2.9858 2.1741 C 0 0 0 0 0 0
12986 -4.3509 -3.5202 2.3488 O 0 0 0 0 0 0
12987 -6.5792 -4.1140 1.7048 C 0 0 0 0 0 0
12988 -6.5979 -5.2412 2.6634 N 0 3 0 0 0 0
12989 -6.1969 -4.9439 3.5400 H 0 0 0 0 0 0
12990 -7.5501 -5.5389 2.8137 H 0 0 0 0 0 0
12991 -6.0599 -6.0086 2.2897 H 0 0 0 0 0 0
12992 -0.4013 3.9332 1.3457 C 0 0 0 0 0 0
12993 1.7735 1.2043 0.1006 C 0 0 0 0 0 0
12994 1.8525 1.5459 -1.3853 C 0 0 0 0 0 0
12995 3.0230 0.8788 -2.0038 N 0 3 0 0 0 0
12996 3.8603 1.1339 -1.5011 H 0 0 0 0 0 0
12997 2.8992 -0.1214 -1.9650 H 0 0 0 0 0 0
12998 3.1064 1.1703 -2.9666 H 0 0 0 0 0 0
12999 1.9739 3.0524 -1.5717 C 0 0 0 0 0 0
13000 1.9682 3.3628 -2.9567 O 0 0 0 0 0 0
13001 2.1583 4.3035 -3.0773 H 0 0 0 0 0 0
13002 0.8091 3.7494 -0.8722 C 0 0 0 0 0 0
13003 0.9524 5.1596 -0.9825 O 0 0 0 0 0 0
13004 0.8567 5.4218 -1.9083 H 0 0 0 0 0 0
13005 -1.6601 3.2366 0.9948 N 0 3 0 0 0 0
13006 -1.4580 2.4722 0.3670 H 0 0 0 0 0 0
13007 -2.0909 2.8781 1.8339 H 0 0 0 0 0 0
13008 -2.2883 3.8845 0.5445 H 0 0 0 0 0 0
13009 0.7860 3.3477 0.6013 C 0 0 0 0 0 0
13010 0.7052 1.9130 0.7231 O 0 0 0 0 0 0
13011 4.3652 -0.5702 4.1820 C 0 0 0 0 0 0
13012 4.4914 -0.9880 5.5973 N 0 3 0 0 0 0
13013 4.2716 -0.2086 6.1990 H 0 0 0 0 0 0
13014 3.8518 -1.7467 5.7825 H 0 0 0 0 0 0
13015 5.4362 -1.2941 5.7747 H 0 0 0 0 0 0
13016 4.6470 0.9224 4.0523 C 0 0 0 0 0 0
13017 4.5186 1.3668 2.6020 C 0 0 0 0 0 0
13018 4.8000 2.7943 2.5464 N 0 3 0 0 0 0
13019 4.1196 3.2930 3.0996 H 0 0 0 0 0 0
13020 5.7246 2.9697 2.9114 H 0 0 0 0 0 0
13021 4.7513 3.1092 1.5893 H 0 0 0 0 0 0
13022 3.1104 1.0691 2.0924 C 0 0 0 0 0 0
13023 3.0058 1.4665 0.7113 O 0 0 0 0 0 0
13024 2.7907 -0.4270 2.2185 C 0 0 0 0 0 0
13025 1.4233 -0.6570 1.8287 O 0 0 0 0 0 0
13026 2.9753 -0.9186 3.6520 C 0 0 0 0 0 0
13027 2.7906 -2.3273 3.6978 O 0 0 0 0 0 0
13028 3.4752 -2.7602 3.1695 H 0 0 0 0 0 0
13029 1 2 1 0 0 0
13030 1 3 1 0 0 0
13031 3 4 1 0 0 0
13032 4 6 1 0 0 0
13033 4 5 1 0 0 0
13034 5 11 1 0 0 0
13035 6 8 1 0 0 0
13036 6 7 1 0 0 0
13037 7 12 1 0 0 0
13038 8 11 1 0 0 0
13039 8 9 1 0 0 0
13040 9 10 1 0 0 0
13041 11 64 1 0 0 0
13042 12 13 1 0 0 0
13043 12 25 1 0 0 0
13044 13 18 1 0 0 0
13045 13 14 1 0 0 0
13046 14 17 1 0 0 0
13047 14 16 1 0 0 0
13048 14 15 1 0 0 0
13049 18 21 1 0 0 0
13050 18 19 1 0 0 0
13051 19 20 1 0 0 0
13052 21 24 1 0 0 0
13053 21 22 1 0 0 0
13054 22 23 1 0 0 0
13055 24 26 1 0 0 0
13056 24 25 1 0 0 0
13057 26 27 1 0 0 0
13058 27 30 1 0 0 0
13059 27 29 1 0 0 0
13060 27 28 1 0 0 0
13061 31 48 1 0 0 0
13062 31 44 1 0 0 0
13063 32 33 1 0 0 0
13064 32 49 1 0 0 0
13065 32 62 1 0 0 0
13066 33 38 1 0 0 0
13067 33 34 1 0 0 0
13068 34 37 1 0 0 0
13069 34 36 1 0 0 0
13070 34 35 1 0 0 0
13071 38 41 1 0 0 0
13072 38 39 1 0 0 0
13073 39 40 1 0 0 0
13074 41 48 1 0 0 0
13075 41 42 1 0 0 0
13076 42 43 1 0 0 0
13077 44 47 1 0 0 0
13078 44 46 1 0 0 0
13079 44 45 1 0 0 0
13080 48 49 1 0 0 0
13081 50 55 1 0 0 0
13082 50 65 1 0 0 0
13083 50 51 1 0 0 0
13084 51 54 1 0 0 0
13085 51 53 1 0 0 0
13086 51 52 1 0 0 0
13087 55 56 1 0 0 0
13088 56 61 1 0 0 0
13089 56 57 1 0 0 0
13090 57 60 1 0 0 0
13091 57 59 1 0 0 0
13092 57 58 1 0 0 0
13093 61 63 1 0 0 0
13094 61 62 1 0 0 0
13095 63 65 1 0 0 0
13096 63 64 1 0 0 0
13097 65 66 1 0 0 0
13098 66 67 1 0 0 0
13099 M END
13100 > <CHROM.0>
13101 -173.41052397
13102
13103 > <CHROM.1>
13104 176.47166838,156.23497688,-74.88626015,-94.08606895,-176.85697000,-143.01680066
13105 166.88292397,63.79743918,71.40436399,-63.41707579,14.19529630,74.28204433
13106 3.34514991,-174.37261732,-55.52036585,-172.81703957,66.55810255,28.40534167
13107 -61.85317266,177.80287779,155.73832592,-58.55727771,-0.34962560,-0.47071417
13108 1.77702987,2.56249229,0.22287373,2.42639631
13109
13110 > <Name>
13111 1NEM.B
13112
13113 > <RI>
13114 3.89357e+07
13115
13116 > <Rbt.Current_Directory>
13117 /tmp/tmpkSNM9f/job_working_directory/000/8/working
13118
13119 > <Rbt.Executable>
13120 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
13121
13122 > <Rbt.Library>
13123 libRbt.so (2013.1, Build901 2013/11/27)
13124
13125 > <Rbt.Parameter_File>
13126 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
13127
13128 > <Rbt.Receptor>
13129 new.prm
13130
13131 > <SCORE>
13132 -20.6556
13133
13134 > <SCORE.INTER>
13135 -29.6389
13136
13137 > <SCORE.INTER.CONST>
13138 1
13139
13140 > <SCORE.INTER.POLAR>
13141 -5.11429
13142
13143 > <SCORE.INTER.REPUL>
13144 0.136388
13145
13146 > <SCORE.INTER.ROT>
13147 9
13148
13149 > <SCORE.INTER.VDW>
13150 -27.3322
13151
13152 > <SCORE.INTER.norm>
13153 -0.705688
13154
13155 > <SCORE.INTRA>
13156 9.06506
13157
13158 > <SCORE.INTRA.DIHEDRAL>
13159 4.18403
13160
13161 > <SCORE.INTRA.DIHEDRAL.0>
13162 22.4324
13163
13164 > <SCORE.INTRA.POLAR>
13165 0.363558
13166
13167 > <SCORE.INTRA.POLAR.0>
13168 -1.83749
13169
13170 > <SCORE.INTRA.REPUL>
13171 0
13172
13173 > <SCORE.INTRA.REPUL.0>
13174 0
13175
13176 > <SCORE.INTRA.VDW>
13177 5.73694
13178
13179 > <SCORE.INTRA.VDW.0>
13180 -7.61953
13181
13182 > <SCORE.INTRA.norm>
13183 0.215835
13184
13185 > <SCORE.RESTR>
13186 0.0596485
13187
13188 > <SCORE.RESTR.CAVITY>
13189 0.0596485
13190
13191 > <SCORE.RESTR.norm>
13192 0.0014202
13193
13194 > <SCORE.SYSTEM>
13195 -0.141385
13196
13197 > <SCORE.SYSTEM.CONST>
13198 0
13199
13200 > <SCORE.SYSTEM.DIHEDRAL>
13201 0.340243
13202
13203 > <SCORE.SYSTEM.VDW>
13204 -0.311507
13205
13206 > <SCORE.SYSTEM.norm>
13207 -0.00336632
13208
13209 > <SCORE.heavy>
13210 42
13211
13212 > <SCORE.norm>
13213 -0.491799
13214
13215 $$$$
13216 1NEM.B
13217 rDOCK(R) 3D
13218 libRbt.so/2013.1/901 2013/11/27
13219 67 70 0 0 0 0 0 0 0 0999 V2000
13220 -4.5804 1.5623 0.5762 O 0 0 0 0 0 0
13221 -5.2240 2.1409 1.0069 H 0 0 0 0 0 0
13222 -4.6771 0.2481 1.1292 C 0 0 0 0 0 0
13223 -3.8686 -0.7892 0.3514 C 0 0 0 0 0 0
13224 -2.5426 -0.3231 0.1189 O 0 0 0 0 0 0
13225 -3.6501 -2.1031 1.0845 C 0 0 0 0 0 0
13226 -4.9005 -2.7957 1.0967 O 0 0 0 0 0 0
13227 -2.5615 -2.6877 0.2041 C 0 0 0 0 0 0
13228 -3.0554 -3.0705 -1.0838 O 0 0 0 0 0 0
13229 -3.8184 -3.6551 -0.9760 H 0 0 0 0 0 0
13230 -1.6660 -1.4494 0.0798 C 0 0 0 0 0 0
13231 -5.1246 -3.6482 2.1831 C 0 0 0 0 0 0
13232 -6.5791 -4.1369 2.1511 C 0 0 0 0 0 0
13233 -7.5056 -2.9769 2.0725 N 0 3 0 0 0 0
13234 -7.1220 -2.2818 1.4500 H 0 0 0 0 0 0
13235 -8.4011 -3.2842 1.7223 H 0 0 0 0 0 0
13236 -7.6230 -2.5775 2.9920 H 0 0 0 0 0 0
13237 -6.8834 -5.0232 3.3633 C 0 0 0 0 0 0
13238 -6.2047 -6.2650 3.2295 O 0 0 0 0 0 0
13239 -6.3926 -6.6429 2.3595 H 0 0 0 0 0 0
13240 -6.4563 -4.3422 4.6672 C 0 0 0 0 0 0
13241 -7.2858 -3.2179 4.9320 O 0 0 0 0 0 0
13242 -8.1900 -3.5169 5.1010 H 0 0 0 0 0 0
13243 -4.9991 -3.9011 4.5626 C 0 0 0 0 0 0
13244 -4.8370 -3.0267 3.4289 O 0 0 0 0 0 0
13245 -4.5058 -3.1655 5.7961 C 0 0 0 0 0 0
13246 -4.5790 -1.6969 5.6296 N 0 3 0 0 0 0
13247 -4.4589 -1.4624 4.6558 H 0 0 0 0 0 0
13248 -5.4786 -1.3671 5.9457 H 0 0 0 0 0 0
13249 -3.8499 -1.2605 6.1737 H 0 0 0 0 0 0
13250 -1.0565 1.1199 -1.6534 C 0 0 0 0 0 0
13251 2.0275 0.4991 0.3038 C 0 0 0 0 0 0
13252 2.7116 1.8611 0.2146 C 0 0 0 0 0 0
13253 3.7221 1.9993 1.2904 N 0 3 0 0 0 0
13254 4.1751 2.8981 1.2135 H 0 0 0 0 0 0
13255 3.2690 1.9272 2.1886 H 0 0 0 0 0 0
13256 4.4107 1.2666 1.2013 H 0 0 0 0 0 0
13257 1.6815 2.9752 0.3442 C 0 0 0 0 0 0
13258 2.3181 4.2334 0.1821 O 0 0 0 0 0 0
13259 1.6563 4.9375 0.2240 H 0 0 0 0 0 0
13260 0.5973 2.7945 -0.7159 C 0 0 0 0 0 0
13261 -0.4048 3.7905 -0.5577 O 0 0 0 0 0 0
13262 -0.6972 3.8100 0.3638 H 0 0 0 0 0 0
13263 -2.2787 1.9361 -1.4711 N 0 3 0 0 0 0
13264 -2.0190 2.8917 -1.2744 H 0 0 0 0 0 0
13265 -2.8325 1.9046 -2.3139 H 0 0 0 0 0 0
13266 -2.8163 1.5684 -0.7011 H 0 0 0 0 0 0
13267 -0.0276 1.4080 -0.5739 C 0 0 0 0 0 0
13268 0.9918 0.3924 -0.6692 O 0 0 0 0 0 0
13269 1.8565 -3.9403 1.4735 C 0 0 0 0 0 0
13270 1.7810 -5.3599 1.8885 N 0 3 0 0 0 0
13271 2.7044 -5.6913 2.1235 H 0 0 0 0 0 0
13272 1.1786 -5.4434 2.6941 H 0 0 0 0 0 0
13273 1.4080 -5.9123 1.1312 H 0 0 0 0 0 0
13274 2.7729 -3.1696 2.4171 C 0 0 0 0 0 0
13275 2.8584 -1.7070 2.0036 C 0 0 0 0 0 0
13276 3.7453 -1.0302 2.9393 N 0 3 0 0 0 0
13277 3.4234 -1.1881 3.8822 H 0 0 0 0 0 0
13278 4.6818 -1.3932 2.8379 H 0 0 0 0 0 0
13279 3.7458 -0.0403 2.7454 H 0 0 0 0 0 0
13280 1.4657 -1.0814 2.0239 C 0 0 0 0 0 0
13281 1.5514 0.2944 1.6044 O 0 0 0 0 0 0
13282 0.5137 -1.8415 1.0899 C 0 0 0 0 0 0
13283 -0.8125 -1.2929 1.2113 O 0 0 0 0 0 0
13284 0.4577 -3.3269 1.4377 C 0 0 0 0 0 0
13285 -0.3343 -4.0100 0.4751 O 0 0 0 0 0 0
13286 -0.4637 -4.9266 0.7551 H 0 0 0 0 0 0
13287 1 2 1 0 0 0
13288 1 3 1 0 0 0
13289 3 4 1 0 0 0
13290 4 6 1 0 0 0
13291 4 5 1 0 0 0
13292 5 11 1 0 0 0
13293 6 8 1 0 0 0
13294 6 7 1 0 0 0
13295 7 12 1 0 0 0
13296 8 11 1 0 0 0
13297 8 9 1 0 0 0
13298 9 10 1 0 0 0
13299 11 64 1 0 0 0
13300 12 13 1 0 0 0
13301 12 25 1 0 0 0
13302 13 18 1 0 0 0
13303 13 14 1 0 0 0
13304 14 17 1 0 0 0
13305 14 16 1 0 0 0
13306 14 15 1 0 0 0
13307 18 21 1 0 0 0
13308 18 19 1 0 0 0
13309 19 20 1 0 0 0
13310 21 24 1 0 0 0
13311 21 22 1 0 0 0
13312 22 23 1 0 0 0
13313 24 26 1 0 0 0
13314 24 25 1 0 0 0
13315 26 27 1 0 0 0
13316 27 30 1 0 0 0
13317 27 29 1 0 0 0
13318 27 28 1 0 0 0
13319 31 48 1 0 0 0
13320 31 44 1 0 0 0
13321 32 33 1 0 0 0
13322 32 49 1 0 0 0
13323 32 62 1 0 0 0
13324 33 38 1 0 0 0
13325 33 34 1 0 0 0
13326 34 37 1 0 0 0
13327 34 36 1 0 0 0
13328 34 35 1 0 0 0
13329 38 41 1 0 0 0
13330 38 39 1 0 0 0
13331 39 40 1 0 0 0
13332 41 48 1 0 0 0
13333 41 42 1 0 0 0
13334 42 43 1 0 0 0
13335 44 47 1 0 0 0
13336 44 46 1 0 0 0
13337 44 45 1 0 0 0
13338 48 49 1 0 0 0
13339 50 55 1 0 0 0
13340 50 65 1 0 0 0
13341 50 51 1 0 0 0
13342 51 54 1 0 0 0
13343 51 53 1 0 0 0
13344 51 52 1 0 0 0
13345 55 56 1 0 0 0
13346 56 61 1 0 0 0
13347 56 57 1 0 0 0
13348 57 60 1 0 0 0
13349 57 59 1 0 0 0
13350 57 58 1 0 0 0
13351 61 63 1 0 0 0
13352 61 62 1 0 0 0
13353 63 65 1 0 0 0
13354 63 64 1 0 0 0
13355 65 66 1 0 0 0
13356 66 67 1 0 0 0
13357 M END
13358 > <CHROM.0>
13359 -60.09014798
13360
13361 > <CHROM.1>
13362 170.21995564,48.93966047,-150.66768633,171.42296142,-53.14317989,-150.43456012
13363 39.70243706,-50.96969689,65.60664957,-96.74252075,-30.02434105,-70.14245624
13364 45.50586944,-152.00466509,179.27463512,177.41391172,-50.60077590,-43.52869477
13365 -54.25696009,61.51243704,154.20269856,64.96688255,-1.70272228,-1.30978407
13366 1.45502450,2.50874744,-0.03442723,2.66630232
13367
13368 > <Name>
13369 1NEM.B
13370
13371 > <RI>
13372 3.89357e+07
13373
13374 > <Rbt.Current_Directory>
13375 /tmp/tmpkSNM9f/job_working_directory/000/8/working
13376
13377 > <Rbt.Executable>
13378 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
13379
13380 > <Rbt.Library>
13381 libRbt.so (2013.1, Build901 2013/11/27)
13382
13383 > <Rbt.Parameter_File>
13384 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
13385
13386 > <Rbt.Receptor>
13387 new.prm
13388
13389 > <SCORE>
13390 -19.965
13391
13392 > <SCORE.INTER>
13393 -19.5171
13394
13395 > <SCORE.INTER.CONST>
13396 1
13397
13398 > <SCORE.INTER.POLAR>
13399 -6.46208
13400
13401 > <SCORE.INTER.REPUL>
13402 1.60472
13403
13404 > <SCORE.INTER.ROT>
13405 9
13406
13407 > <SCORE.INTER.VDW>
13408 -19.9696
13409
13410 > <SCORE.INTER.norm>
13411 -0.464692
13412
13413 > <SCORE.INTRA>
13414 -0.394491
13415
13416 > <SCORE.INTRA.DIHEDRAL>
13417 1.54784
13418
13419 > <SCORE.INTRA.DIHEDRAL.0>
13420 22.4324
13421
13422 > <SCORE.INTRA.POLAR>
13423 -1.23421
13424
13425 > <SCORE.INTRA.POLAR.0>
13426 -1.83749
13427
13428 > <SCORE.INTRA.REPUL>
13429 0
13430
13431 > <SCORE.INTRA.REPUL.0>
13432 0
13433
13434 > <SCORE.INTRA.VDW>
13435 3.0279
13436
13437 > <SCORE.INTRA.VDW.0>
13438 -7.61953
13439
13440 > <SCORE.INTRA.norm>
13441 -0.00939265
13442
13443 > <SCORE.RESTR>
13444 0.0467751
13445
13446 > <SCORE.RESTR.CAVITY>
13447 0.0467751
13448
13449 > <SCORE.RESTR.norm>
13450 0.00111369
13451
13452 > <SCORE.SYSTEM>
13453 -0.100278
13454
13455 > <SCORE.SYSTEM.CONST>
13456 0
13457
13458 > <SCORE.SYSTEM.DIHEDRAL>
13459 0.136145
13460
13461 > <SCORE.SYSTEM.VDW>
13462 -0.16835
13463
13464 > <SCORE.SYSTEM.norm>
13465 -0.00238756
13466
13467 > <SCORE.heavy>
13468 42
13469
13470 > <SCORE.norm>
13471 -0.475358
13472
13473 $$$$
13474 1NEM.B
13475 rDOCK(R) 3D
13476 libRbt.so/2013.1/901 2013/11/27
13477 67 70 0 0 0 0 0 0 0 0999 V2000
13478 0.6691 -4.4220 3.0536 O 0 0 0 0 0 0
13479 0.5475 -3.7281 3.7155 H 0 0 0 0 0 0
13480 1.9131 -4.2234 2.3788 C 0 0 0 0 0 0
13481 1.9268 -2.9690 1.5064 C 0 0 0 0 0 0
13482 0.6828 -2.8124 0.8301 O 0 0 0 0 0 0
13483 2.0706 -1.6643 2.2734 C 0 0 0 0 0 0
13484 3.4190 -1.5936 2.7424 O 0 0 0 0 0 0
13485 1.6867 -0.6967 1.1697 C 0 0 0 0 0 0
13486 2.6826 -0.6243 0.1439 O 0 0 0 0 0 0
13487 2.7962 -1.4969 -0.2575 H 0 0 0 0 0 0
13488 0.4394 -1.4177 0.6450 C 0 0 0 0 0 0
13489 3.9142 -0.3130 3.0108 C 0 0 0 0 0 0
13490 5.2341 -0.4326 3.7846 C 0 0 0 0 0 0
13491 5.0457 -1.2883 4.9858 N 0 3 0 0 0 0
13492 5.9279 -1.7040 5.2442 H 0 0 0 0 0 0
13493 4.7029 -0.7251 5.7501 H 0 0 0 0 0 0
13494 4.3781 -2.0163 4.7785 H 0 0 0 0 0 0
13495 5.7765 0.9515 4.1551 C 0 0 0 0 0 0
13496 6.2380 1.6128 2.9845 O 0 0 0 0 0 0
13497 6.5149 2.5114 3.2097 H 0 0 0 0 0 0
13498 4.7004 1.8030 4.8358 C 0 0 0 0 0 0
13499 4.3913 1.2749 6.1194 O 0 0 0 0 0 0
13500 5.1195 1.4604 6.7283 H 0 0 0 0 0 0
13501 3.4449 1.8326 3.9688 C 0 0 0 0 0 0
13502 2.9866 0.4873 3.7321 O 0 0 0 0 0 0
13503 2.3027 2.6134 4.5949 C 0 0 0 0 0 0
13504 1.6877 1.8819 5.7248 N 0 3 0 0 0 0
13505 1.2888 1.0184 5.3890 H 0 0 0 0 0 0
13506 2.3927 1.6790 6.4174 H 0 0 0 0 0 0
13507 0.9631 2.4498 6.1377 H 0 0 0 0 0 0
13508 -5.4911 -4.3865 0.2547 C 0 0 0 0 0 0
13509 -4.6828 -1.7998 2.7811 C 0 0 0 0 0 0
13510 -4.8672 -2.5863 4.0766 C 0 0 0 0 0 0
13511 -4.1627 -1.9103 5.1921 N 0 3 0 0 0 0
13512 -4.3392 -2.4078 6.0525 H 0 0 0 0 0 0
13513 -3.1713 -1.9006 5.0068 H 0 0 0 0 0 0
13514 -4.4984 -0.9621 5.2766 H 0 0 0 0 0 0
13515 -4.3194 -3.9981 3.9159 C 0 0 0 0 0 0
13516 -4.5664 -4.7421 5.0991 O 0 0 0 0 0 0
13517 -4.1679 -4.2884 5.8547 H 0 0 0 0 0 0
13518 -4.9893 -4.6732 2.7212 C 0 0 0 0 0 0
13519 -4.4335 -5.9667 2.5222 O 0 0 0 0 0 0
13520 -3.4893 -5.8856 2.3297 H 0 0 0 0 0 0
13521 -5.5982 -3.3812 -0.8274 N 0 3 0 0 0 0
13522 -5.7178 -2.4636 -0.4237 H 0 0 0 0 0 0
13523 -4.7573 -3.3965 -1.3848 H 0 0 0 0 0 0
13524 -6.3922 -3.5982 -1.4102 H 0 0 0 0 0 0
13525 -4.7760 -3.8230 1.4703 C 0 0 0 0 0 0
13526 -5.2796 -2.4889 1.6857 O 0 0 0 0 0 0
13527 -2.9067 0.7616 -0.9689 C 0 0 0 0 0 0
13528 -2.6084 1.9021 -1.8653 N 0 3 0 0 0 0
13529 -3.4323 2.1349 -2.3990 H 0 0 0 0 0 0
13530 -2.3287 2.6997 -1.3135 H 0 0 0 0 0 0
13531 -1.8607 1.6494 -2.4937 H 0 0 0 0 0 0
13532 -3.9715 1.1614 0.0462 C 0 0 0 0 0 0
13533 -4.2869 -0.0015 0.9766 C 0 0 0 0 0 0
13534 -5.3067 0.4430 1.9161 N 0 3 0 0 0 0
13535 -4.9124 0.4895 2.8434 H 0 0 0 0 0 0
13536 -5.6388 1.3568 1.6450 H 0 0 0 0 0 0
13537 -6.0760 -0.2095 1.9101 H 0 0 0 0 0 0
13538 -3.0205 -0.4338 1.7119 C 0 0 0 0 0 0
13539 -3.3213 -1.5525 2.5689 O 0 0 0 0 0 0
13540 -1.9227 -0.8341 0.7165 C 0 0 0 0 0 0
13541 -0.7123 -1.1352 1.4369 O 0 0 0 0 0 0
13542 -1.6303 0.2898 -0.2744 C 0 0 0 0 0 0
13543 -0.7020 -0.1668 -1.2492 O 0 0 0 0 0 0
13544 -0.3912 0.5829 -1.7753 H 0 0 0 0 0 0
13545 1 2 1 0 0 0
13546 1 3 1 0 0 0
13547 3 4 1 0 0 0
13548 4 6 1 0 0 0
13549 4 5 1 0 0 0
13550 5 11 1 0 0 0
13551 6 8 1 0 0 0
13552 6 7 1 0 0 0
13553 7 12 1 0 0 0
13554 8 11 1 0 0 0
13555 8 9 1 0 0 0
13556 9 10 1 0 0 0
13557 11 64 1 0 0 0
13558 12 13 1 0 0 0
13559 12 25 1 0 0 0
13560 13 18 1 0 0 0
13561 13 14 1 0 0 0
13562 14 17 1 0 0 0
13563 14 16 1 0 0 0
13564 14 15 1 0 0 0
13565 18 21 1 0 0 0
13566 18 19 1 0 0 0
13567 19 20 1 0 0 0
13568 21 24 1 0 0 0
13569 21 22 1 0 0 0
13570 22 23 1 0 0 0
13571 24 26 1 0 0 0
13572 24 25 1 0 0 0
13573 26 27 1 0 0 0
13574 27 30 1 0 0 0
13575 27 29 1 0 0 0
13576 27 28 1 0 0 0
13577 31 48 1 0 0 0
13578 31 44 1 0 0 0
13579 32 33 1 0 0 0
13580 32 49 1 0 0 0
13581 32 62 1 0 0 0
13582 33 38 1 0 0 0
13583 33 34 1 0 0 0
13584 34 37 1 0 0 0
13585 34 36 1 0 0 0
13586 34 35 1 0 0 0
13587 38 41 1 0 0 0
13588 38 39 1 0 0 0
13589 39 40 1 0 0 0
13590 41 48 1 0 0 0
13591 41 42 1 0 0 0
13592 42 43 1 0 0 0
13593 44 47 1 0 0 0
13594 44 46 1 0 0 0
13595 44 45 1 0 0 0
13596 48 49 1 0 0 0
13597 50 55 1 0 0 0
13598 50 65 1 0 0 0
13599 50 51 1 0 0 0
13600 51 54 1 0 0 0
13601 51 53 1 0 0 0
13602 51 52 1 0 0 0
13603 55 56 1 0 0 0
13604 56 61 1 0 0 0
13605 56 57 1 0 0 0
13606 57 60 1 0 0 0
13607 57 59 1 0 0 0
13608 57 58 1 0 0 0
13609 61 63 1 0 0 0
13610 61 62 1 0 0 0
13611 63 65 1 0 0 0
13612 63 64 1 0 0 0
13613 65 66 1 0 0 0
13614 66 67 1 0 0 0
13615 M END
13616 > <CHROM.0>
13617 47.35331959
13618
13619 > <CHROM.1>
13620 -67.81460078,-40.02859208,156.34010238,167.62347575,60.56396846,-110.09443203
13621 154.44391012,175.56363152,73.01018527,-73.03874967,-62.46302344,163.90736529
13622 -34.37123044,-157.42910777,176.51998035,-57.21089046,-61.49764191,-63.69261122
13623 -112.50364959,-13.69397044,-174.93324216,68.24635143,-0.52780729,-1.17957450
13624 2.32151512,-0.07596026,0.39346498,2.37168163
13625
13626 > <Name>
13627 1NEM.B
13628
13629 > <RI>
13630 3.89357e+07
13631
13632 > <Rbt.Current_Directory>
13633 /tmp/tmpkSNM9f/job_working_directory/000/8/working
13634
13635 > <Rbt.Executable>
13636 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
13637
13638 > <Rbt.Library>
13639 libRbt.so (2013.1, Build901 2013/11/27)
13640
13641 > <Rbt.Parameter_File>
13642 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
13643
13644 > <Rbt.Receptor>
13645 new.prm
13646
13647 > <SCORE>
13648 -19.872
13649
13650 > <SCORE.INTER>
13651 -40.1332
13652
13653 > <SCORE.INTER.CONST>
13654 1
13655
13656 > <SCORE.INTER.POLAR>
13657 -8.82097
13658
13659 > <SCORE.INTER.REPUL>
13660 1.80292
13661
13662 > <SCORE.INTER.ROT>
13663 9
13664
13665 > <SCORE.INTER.VDW>
13666 -33.5566
13667
13668 > <SCORE.INTER.norm>
13669 -0.955553
13670
13671 > <SCORE.INTRA>
13672 19.9613
13673
13674 > <SCORE.INTRA.DIHEDRAL>
13675 7.36431
13676
13677 > <SCORE.INTRA.DIHEDRAL.0>
13678 22.4324
13679
13680 > <SCORE.INTRA.POLAR>
13681 0.169183
13682
13683 > <SCORE.INTRA.POLAR.0>
13684 -1.83749
13685
13686 > <SCORE.INTRA.REPUL>
13687 0
13688
13689 > <SCORE.INTRA.REPUL.0>
13690 0
13691
13692 > <SCORE.INTRA.VDW>
13693 15.7039
13694
13695 > <SCORE.INTRA.VDW.0>
13696 -7.61953
13697
13698 > <SCORE.INTRA.norm>
13699 0.475268
13700
13701 > <SCORE.RESTR>
13702 0
13703
13704 > <SCORE.RESTR.CAVITY>
13705 0
13706
13707 > <SCORE.RESTR.norm>
13708 0
13709
13710 > <SCORE.SYSTEM>
13711 0.299965
13712
13713 > <SCORE.SYSTEM.CONST>
13714 0
13715
13716 > <SCORE.SYSTEM.DIHEDRAL>
13717 0.868185
13718
13719 > <SCORE.SYSTEM.POLAR>
13720 -0.0511478
13721
13722 > <SCORE.SYSTEM.VDW>
13723 0.0397754
13724
13725 > <SCORE.SYSTEM.norm>
13726 0.00714203
13727
13728 > <SCORE.heavy>
13729 42
13730
13731 > <SCORE.norm>
13732 -0.473143
13733
13734 $$$$
13735 1NEM.B
13736 rDOCK(R) 3D
13737 libRbt.so/2013.1/901 2013/11/27
13738 67 70 0 0 0 0 0 0 0 0999 V2000
13739 4.4539 3.0124 -1.6808 O 0 0 0 0 0 0
13740 4.6941 3.4286 -2.5196 H 0 0 0 0 0 0
13741 3.0351 2.8540 -1.6173 C 0 0 0 0 0 0
13742 2.5608 2.2292 -0.3060 C 0 0 0 0 0 0
13743 1.1377 2.1999 -0.2479 O 0 0 0 0 0 0
13744 2.9449 0.7696 -0.1233 C 0 0 0 0 0 0
13745 4.3502 0.7293 0.1354 O 0 0 0 0 0 0
13746 2.0328 0.4282 1.0401 C 0 0 0 0 0 0
13747 2.4445 1.0648 2.2543 O 0 0 0 0 0 0
13748 1.9171 0.7261 2.9910 H 0 0 0 0 0 0
13749 0.7383 1.0657 0.5219 C 0 0 0 0 0 0
13750 4.7732 1.2956 1.3427 C 0 0 0 0 0 0
13751 6.1153 2.0075 1.1250 C 0 0 0 0 0 0
13752 7.0920 1.0757 0.5019 N 0 3 0 0 0 0
13753 7.2947 0.3232 1.1427 H 0 0 0 0 0 0
13754 6.7012 0.6971 -0.3482 H 0 0 0 0 0 0
13755 7.9430 1.5744 0.2881 H 0 0 0 0 0 0
13756 6.6453 2.5864 2.4407 C 0 0 0 0 0 0
13757 5.8427 3.6918 2.8339 O 0 0 0 0 0 0
13758 5.8991 4.3859 2.1631 H 0 0 0 0 0 0
13759 6.6438 1.5300 3.5500 C 0 0 0 0 0 0
13760 7.6148 0.5273 3.2784 O 0 0 0 0 0 0
13761 8.4969 0.9242 3.2781 H 0 0 0 0 0 0
13762 5.2585 0.8985 3.6554 C 0 0 0 0 0 0
13763 4.8846 0.3338 2.3837 O 0 0 0 0 0 0
13764 5.1799 -0.2025 4.6983 C 0 0 0 0 0 0
13765 5.9623 -1.3947 4.3030 N 0 3 0 0 0 0
13766 5.4457 -1.9236 3.6167 H 0 0 0 0 0 0
13767 6.8435 -1.1027 3.9080 H 0 0 0 0 0 0
13768 6.1309 -1.9699 5.1147 H 0 0 0 0 0 0
13769 1.7701 -2.7712 1.3919 C 0 0 0 0 0 0
13770 -1.6746 -1.8639 0.3733 C 0 0 0 0 0 0
13771 -2.4307 -3.1441 0.7203 C 0 0 0 0 0 0
13772 -3.8826 -2.8676 0.8344 N 0 3 0 0 0 0
13773 -4.0759 -2.4476 1.7317 H 0 0 0 0 0 0
13774 -4.1634 -2.2358 0.1001 H 0 0 0 0 0 0
13775 -4.3973 -3.7318 0.7495 H 0 0 0 0 0 0
13776 -1.9208 -3.7141 2.0371 C 0 0 0 0 0 0
13777 -2.5762 -4.9433 2.3093 O 0 0 0 0 0 0
13778 -3.5162 -4.7795 2.4678 H 0 0 0 0 0 0
13779 -0.4118 -3.9313 1.9498 C 0 0 0 0 0 0
13780 0.0828 -4.3982 3.1983 O 0 0 0 0 0 0
13781 -0.1390 -3.7613 3.8913 H 0 0 0 0 0 0
13782 2.4441 -3.1510 2.6546 N 0 3 0 0 0 0
13783 2.3808 -2.3878 3.3126 H 0 0 0 0 0 0
13784 1.9958 -3.9676 3.0423 H 0 0 0 0 0 0
13785 3.4141 -3.3556 2.4693 H 0 0 0 0 0 0
13786 0.2718 -2.6150 1.5847 C 0 0 0 0 0 0
13787 -0.2694 -2.1006 0.3509 O 0 0 0 0 0 0
13788 -2.9043 2.3087 -1.4250 C 0 0 0 0 0 0
13789 -2.9794 3.6680 -2.0080 N 0 3 0 0 0 0
13790 -3.9463 3.9318 -2.1231 H 0 0 0 0 0 0
13791 -2.5229 4.3242 -1.3916 H 0 0 0 0 0 0
13792 -2.5196 3.6747 -2.9060 H 0 0 0 0 0 0
13793 -3.6127 2.2807 -0.0753 C 0 0 0 0 0 0
13794 -3.5415 0.8890 0.5373 C 0 0 0 0 0 0
13795 -4.2343 0.9293 1.8174 N 0 3 0 0 0 0
13796 -4.3934 -0.0120 2.1435 H 0 0 0 0 0 0
13797 -3.6702 1.4279 2.4899 H 0 0 0 0 0 0
13798 -5.1191 1.4007 1.7058 H 0 0 0 0 0 0
13799 -2.0824 0.4783 0.7204 C 0 0 0 0 0 0
13800 -2.0237 -0.8507 1.2742 O 0 0 0 0 0 0
13801 -1.3366 0.5056 -0.6210 C 0 0 0 0 0 0
13802 0.0566 0.2160 -0.3981 O 0 0 0 0 0 0
13803 -1.4462 1.8719 -1.2932 C 0 0 0 0 0 0
13804 -0.8506 1.8153 -2.5827 O 0 0 0 0 0 0
13805 -1.2385 1.0861 -3.0859 H 0 0 0 0 0 0
13806 1 2 1 0 0 0
13807 1 3 1 0 0 0
13808 3 4 1 0 0 0
13809 4 6 1 0 0 0
13810 4 5 1 0 0 0
13811 5 11 1 0 0 0
13812 6 8 1 0 0 0
13813 6 7 1 0 0 0
13814 7 12 1 0 0 0
13815 8 11 1 0 0 0
13816 8 9 1 0 0 0
13817 9 10 1 0 0 0
13818 11 64 1 0 0 0
13819 12 13 1 0 0 0
13820 12 25 1 0 0 0
13821 13 18 1 0 0 0
13822 13 14 1 0 0 0
13823 14 17 1 0 0 0
13824 14 16 1 0 0 0
13825 14 15 1 0 0 0
13826 18 21 1 0 0 0
13827 18 19 1 0 0 0
13828 19 20 1 0 0 0
13829 21 24 1 0 0 0
13830 21 22 1 0 0 0
13831 22 23 1 0 0 0
13832 24 26 1 0 0 0
13833 24 25 1 0 0 0
13834 26 27 1 0 0 0
13835 27 30 1 0 0 0
13836 27 29 1 0 0 0
13837 27 28 1 0 0 0
13838 31 48 1 0 0 0
13839 31 44 1 0 0 0
13840 32 33 1 0 0 0
13841 32 49 1 0 0 0
13842 32 62 1 0 0 0
13843 33 38 1 0 0 0
13844 33 34 1 0 0 0
13845 34 37 1 0 0 0
13846 34 36 1 0 0 0
13847 34 35 1 0 0 0
13848 38 41 1 0 0 0
13849 38 39 1 0 0 0
13850 39 40 1 0 0 0
13851 41 48 1 0 0 0
13852 41 42 1 0 0 0
13853 42 43 1 0 0 0
13854 44 47 1 0 0 0
13855 44 46 1 0 0 0
13856 44 45 1 0 0 0
13857 48 49 1 0 0 0
13858 50 55 1 0 0 0
13859 50 65 1 0 0 0
13860 50 51 1 0 0 0
13861 51 54 1 0 0 0
13862 51 53 1 0 0 0
13863 51 52 1 0 0 0
13864 55 56 1 0 0 0
13865 56 61 1 0 0 0
13866 56 57 1 0 0 0
13867 57 60 1 0 0 0
13868 57 59 1 0 0 0
13869 57 58 1 0 0 0
13870 61 63 1 0 0 0
13871 61 62 1 0 0 0
13872 63 65 1 0 0 0
13873 63 64 1 0 0 0
13874 65 66 1 0 0 0
13875 66 67 1 0 0 0
13876 M END
13877 > <CHROM.0>
13878 60.61588003
13879
13880 > <CHROM.1>
13881 -178.71902857,175.01545513,66.62018746,-142.87604749,-172.09118982,-84.22037779
13882 -64.96169520,-62.03509486,63.10409604,-68.51478672,-77.78269247,-65.09212168
13883 -66.85923806,-144.92133757,-79.07850734,-66.16362187,-57.61912726,-59.20972057
13884 166.77430550,104.45319331,-56.46323486,-68.66952724,1.36384228,0.11231105
13885 1.04971150,0.10091304,-0.29192143,-0.54592553
13886
13887 > <Name>
13888 1NEM.B
13889
13890 > <RI>
13891 3.89357e+07
13892
13893 > <Rbt.Current_Directory>
13894 /tmp/tmpkSNM9f/job_working_directory/000/8/working
13895
13896 > <Rbt.Executable>
13897 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
13898
13899 > <Rbt.Library>
13900 libRbt.so (2013.1, Build901 2013/11/27)
13901
13902 > <Rbt.Parameter_File>
13903 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
13904
13905 > <Rbt.Receptor>
13906 new.prm
13907
13908 > <SCORE>
13909 -19.7971
13910
13911 > <SCORE.INTER>
13912 -28.8295
13913
13914 > <SCORE.INTER.CONST>
13915 1
13916
13917 > <SCORE.INTER.POLAR>
13918 -6.26341
13919
13920 > <SCORE.INTER.REPUL>
13921 0.380292
13922
13923 > <SCORE.INTER.ROT>
13924 9
13925
13926 > <SCORE.INTER.VDW>
13927 -23.8354
13928
13929 > <SCORE.INTER.norm>
13930 -0.686416
13931
13932 > <SCORE.INTRA>
13933 8.97588
13934
13935 > <SCORE.INTRA.DIHEDRAL>
13936 0.232873
13937
13938 > <SCORE.INTRA.DIHEDRAL.0>
13939 22.4324
13940
13941 > <SCORE.INTRA.POLAR>
13942 0.138168
13943
13944 > <SCORE.INTRA.POLAR.0>
13945 -1.83749
13946
13947 > <SCORE.INTRA.REPUL>
13948 0.0537724
13949
13950 > <SCORE.INTRA.REPUL.0>
13951 0
13952
13953 > <SCORE.INTRA.VDW>
13954 8.12081
13955
13956 > <SCORE.INTRA.VDW.0>
13957 -7.61953
13958
13959 > <SCORE.INTRA.norm>
13960 0.213711
13961
13962 > <SCORE.RESTR>
13963 0
13964
13965 > <SCORE.RESTR.CAVITY>
13966 0
13967
13968 > <SCORE.RESTR.norm>
13969 0
13970
13971 > <SCORE.SYSTEM>
13972 0.0564618
13973
13974 > <SCORE.SYSTEM.CONST>
13975 0
13976
13977 > <SCORE.SYSTEM.DIHEDRAL>
13978 0.137908
13979
13980 > <SCORE.SYSTEM.POLAR>
13981 -0.00481935
13982
13983 > <SCORE.SYSTEM.VDW>
13984 0.00389385
13985
13986 > <SCORE.SYSTEM.norm>
13987 0.00134433
13988
13989 > <SCORE.heavy>
13990 42
13991
13992 > <SCORE.norm>
13993 -0.471361
13994
13995 $$$$
13996 1NEM.B
13997 rDOCK(R) 3D
13998 libRbt.so/2013.1/901 2013/11/27
13999 67 70 0 0 0 0 0 0 0 0999 V2000
14000 1.9158 1.6172 -1.2516 O 0 0 0 0 0 0
14001 2.8541 1.8113 -1.1242 H 0 0 0 0 0 0
14002 1.7672 0.2785 -1.7292 C 0 0 0 0 0 0
14003 2.3268 -0.7663 -0.7649 C 0 0 0 0 0 0
14004 3.6169 -0.3817 -0.2988 O 0 0 0 0 0 0
14005 1.5308 -0.9351 0.5194 C 0 0 0 0 0 0
14006 0.3163 -1.6087 0.1810 O 0 0 0 0 0 0
14007 2.5433 -1.7289 1.3234 C 0 0 0 0 0 0
14008 2.7073 -3.0599 0.8226 O 0 0 0 0 0 0
14009 1.8537 -3.5146 0.8293 H 0 0 0 0 0 0
14010 3.7932 -0.8935 1.0224 C 0 0 0 0 0 0
14011 -0.6682 -1.6450 1.1743 C 0 0 0 0 0 0
14012 -0.9017 -3.1002 1.6025 C 0 0 0 0 0 0
14013 -1.1915 -3.9422 0.4119 N 0 3 0 0 0 0
14014 -1.2621 -4.9087 0.6928 H 0 0 0 0 0 0
14015 -2.0629 -3.6486 -0.0042 H 0 0 0 0 0 0
14016 -0.4462 -3.8406 -0.2611 H 0 0 0 0 0 0
14017 -2.0212 -3.1891 2.6447 C 0 0 0 0 0 0
14018 -1.5716 -2.6405 3.8765 O 0 0 0 0 0 0
14019 -0.8236 -3.1572 4.2057 H 0 0 0 0 0 0
14020 -3.2735 -2.4419 2.1760 C 0 0 0 0 0 0
14021 -3.8677 -3.1164 1.0741 O 0 0 0 0 0 0
14022 -4.2564 -3.9488 1.3770 H 0 0 0 0 0 0
14023 -2.9013 -1.0173 1.7751 C 0 0 0 0 0 0
14024 -1.8881 -1.0502 0.7512 O 0 0 0 0 0 0
14025 -4.0780 -0.2174 1.2445 C 0 0 0 0 0 0
14026 -4.4095 0.9264 2.1230 N 0 3 0 0 0 0
14027 -3.5772 1.4691 2.2969 H 0 0 0 0 0 0
14028 -5.1008 1.5070 1.6725 H 0 0 0 0 0 0
14029 -4.7766 0.5825 2.9977 H 0 0 0 0 0 0
14030 2.0073 2.6658 4.0904 C 0 0 0 0 0 0
14031 5.3366 1.2823 4.9442 C 0 0 0 0 0 0
14032 5.2042 1.1087 6.4553 C 0 0 0 0 0 0
14033 6.2220 0.1528 6.9532 N 0 3 0 0 0 0
14034 7.1449 0.5075 6.7499 H 0 0 0 0 0 0
14035 6.1176 0.0393 7.9499 H 0 0 0 0 0 0
14036 6.0966 -0.7395 6.4982 H 0 0 0 0 0 0
14037 3.8145 0.5930 6.8045 C 0 0 0 0 0 0
14038 3.6781 0.5099 8.2149 O 0 0 0 0 0 0
14039 3.7098 1.3988 8.5950 H 0 0 0 0 0 0
14040 2.7601 1.5360 6.2294 C 0 0 0 0 0 0
14041 1.4594 1.0250 6.4915 O 0 0 0 0 0 0
14042 0.8118 1.7393 6.4183 H 0 0 0 0 0 0
14043 2.2548 2.8121 2.6377 N 0 3 0 0 0 0
14044 2.9709 3.5076 2.4867 H 0 0 0 0 0 0
14045 2.5588 1.9282 2.2579 H 0 0 0 0 0 0
14046 1.4040 3.1006 2.1794 H 0 0 0 0 0 0
14047 2.9661 1.6714 4.7219 C 0 0 0 0 0 0
14048 4.3051 2.1287 4.4434 O 0 0 0 0 0 0
14049 7.3370 1.3236 0.8077 C 0 0 0 0 0 0
14050 8.0075 1.2867 -0.5123 N 0 3 0 0 0 0
14051 8.9896 1.4859 -0.3965 H 0 0 0 0 0 0
14052 7.8961 0.3703 -0.9209 H 0 0 0 0 0 0
14053 7.5933 1.9778 -1.1194 H 0 0 0 0 0 0
14054 8.0956 0.4517 1.8019 C 0 0 0 0 0 0
14055 7.4160 0.4783 3.1638 C 0 0 0 0 0 0
14056 8.1866 -0.3684 4.0634 N 0 3 0 0 0 0
14057 8.2909 -1.2852 3.6556 H 0 0 0 0 0 0
14058 9.0979 0.0398 4.2119 H 0 0 0 0 0 0
14059 7.7053 -0.4459 4.9465 H 0 0 0 0 0 0
14060 5.9809 -0.0274 3.0358 C 0 0 0 0 0 0
14061 5.3361 0.0275 4.3233 O 0 0 0 0 0 0
14062 5.1909 0.8244 2.0326 C 0 0 0 0 0 0
14063 3.8777 0.2594 1.8572 O 0 0 0 0 0 0
14064 5.8836 0.8721 0.6730 C 0 0 0 0 0 0
14065 5.1871 1.7678 -0.1832 O 0 0 0 0 0 0
14066 5.5265 1.6826 -1.0848 H 0 0 0 0 0 0
14067 1 2 1 0 0 0
14068 1 3 1 0 0 0
14069 3 4 1 0 0 0
14070 4 6 1 0 0 0
14071 4 5 1 0 0 0
14072 5 11 1 0 0 0
14073 6 8 1 0 0 0
14074 6 7 1 0 0 0
14075 7 12 1 0 0 0
14076 8 11 1 0 0 0
14077 8 9 1 0 0 0
14078 9 10 1 0 0 0
14079 11 64 1 0 0 0
14080 12 13 1 0 0 0
14081 12 25 1 0 0 0
14082 13 18 1 0 0 0
14083 13 14 1 0 0 0
14084 14 17 1 0 0 0
14085 14 16 1 0 0 0
14086 14 15 1 0 0 0
14087 18 21 1 0 0 0
14088 18 19 1 0 0 0
14089 19 20 1 0 0 0
14090 21 24 1 0 0 0
14091 21 22 1 0 0 0
14092 22 23 1 0 0 0
14093 24 26 1 0 0 0
14094 24 25 1 0 0 0
14095 26 27 1 0 0 0
14096 27 30 1 0 0 0
14097 27 29 1 0 0 0
14098 27 28 1 0 0 0
14099 31 48 1 0 0 0
14100 31 44 1 0 0 0
14101 32 33 1 0 0 0
14102 32 49 1 0 0 0
14103 32 62 1 0 0 0
14104 33 38 1 0 0 0
14105 33 34 1 0 0 0
14106 34 37 1 0 0 0
14107 34 36 1 0 0 0
14108 34 35 1 0 0 0
14109 38 41 1 0 0 0
14110 38 39 1 0 0 0
14111 39 40 1 0 0 0
14112 41 48 1 0 0 0
14113 41 42 1 0 0 0
14114 42 43 1 0 0 0
14115 44 47 1 0 0 0
14116 44 46 1 0 0 0
14117 44 45 1 0 0 0
14118 48 49 1 0 0 0
14119 50 55 1 0 0 0
14120 50 65 1 0 0 0
14121 50 51 1 0 0 0
14122 51 54 1 0 0 0
14123 51 53 1 0 0 0
14124 51 52 1 0 0 0
14125 55 56 1 0 0 0
14126 56 61 1 0 0 0
14127 56 57 1 0 0 0
14128 57 60 1 0 0 0
14129 57 59 1 0 0 0
14130 57 58 1 0 0 0
14131 61 63 1 0 0 0
14132 61 62 1 0 0 0
14133 63 65 1 0 0 0
14134 63 64 1 0 0 0
14135 65 66 1 0 0 0
14136 66 67 1 0 0 0
14137 M END
14138 > <CHROM.0>
14139 -57.37009567
14140
14141 > <CHROM.1>
14142 60.15896766,-46.28727825,-168.64961649,-115.47997449,-57.79434807,-88.01454183
14143 175.00415025,-62.15711544,69.96367259,115.25353674,51.82185897,178.17121587
14144 -86.27627699,-155.56079974,60.61118296,65.88495944,160.12074850,-50.76737167
14145 -54.13677776,55.86127638,-77.57472788,67.72482910,2.46098538,-0.15595553
14146 2.41867299,-2.85440637,0.25940061,1.40854261
14147
14148 > <Name>
14149 1NEM.B
14150
14151 > <RI>
14152 3.89357e+07
14153
14154 > <Rbt.Current_Directory>
14155 /tmp/tmpkSNM9f/job_working_directory/000/8/working
14156
14157 > <Rbt.Executable>
14158 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
14159
14160 > <Rbt.Library>
14161 libRbt.so (2013.1, Build901 2013/11/27)
14162
14163 > <Rbt.Parameter_File>
14164 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
14165
14166 > <Rbt.Receptor>
14167 new.prm
14168
14169 > <SCORE>
14170 -19.0842
14171
14172 > <SCORE.INTER>
14173 -24.8769
14174
14175 > <SCORE.INTER.CONST>
14176 1
14177
14178 > <SCORE.INTER.POLAR>
14179 -5.27253
14180
14181 > <SCORE.INTER.REPUL>
14182 0.935308
14183
14184 > <SCORE.INTER.ROT>
14185 9
14186
14187 > <SCORE.INTER.VDW>
14188 -26.0269
14189
14190 > <SCORE.INTER.norm>
14191 -0.592308
14192
14193 > <SCORE.INTRA>
14194 5.13621
14195
14196 > <SCORE.INTRA.DIHEDRAL>
14197 3.94722
14198
14199 > <SCORE.INTRA.DIHEDRAL.0>
14200 22.4324
14201
14202 > <SCORE.INTRA.POLAR>
14203 0.279032
14204
14205 > <SCORE.INTRA.POLAR.0>
14206 -1.83749
14207
14208 > <SCORE.INTRA.REPUL>
14209 0
14210
14211 > <SCORE.INTRA.REPUL.0>
14212 0
14213
14214 > <SCORE.INTRA.VDW>
14215 2.21389
14216
14217 > <SCORE.INTRA.VDW.0>
14218 -7.61953
14219
14220 > <SCORE.INTRA.norm>
14221 0.122291
14222
14223 > <SCORE.RESTR>
14224 0.712383
14225
14226 > <SCORE.RESTR.CAVITY>
14227 0.712383
14228
14229 > <SCORE.RESTR.norm>
14230 0.0169615
14231
14232 > <SCORE.SYSTEM>
14233 -0.0559057
14234
14235 > <SCORE.SYSTEM.CONST>
14236 0
14237
14238 > <SCORE.SYSTEM.DIHEDRAL>
14239 0.168895
14240
14241 > <SCORE.SYSTEM.VDW>
14242 -0.140353
14243
14244 > <SCORE.SYSTEM.norm>
14245 -0.00133109
14246
14247 > <SCORE.heavy>
14248 42
14249
14250 > <SCORE.norm>
14251 -0.454387
14252
14253 $$$$
14254 1NEM.B
14255 rDOCK(R) 3D
14256 libRbt.so/2013.1/901 2013/11/27
14257 67 70 0 0 0 0 0 0 0 0999 V2000
14258 2.6863 -4.4152 1.6440 O 0 0 0 0 0 0
14259 2.0333 -4.7312 1.0051 H 0 0 0 0 0 0
14260 2.4668 -3.0268 1.9017 C 0 0 0 0 0 0
14261 2.3243 -2.1969 0.6267 C 0 0 0 0 0 0
14262 0.9539 -2.0702 0.2589 O 0 0 0 0 0 0
14263 2.7832 -0.7531 0.7550 C 0 0 0 0 0 0
14264 4.2109 -0.7657 0.8241 O 0 0 0 0 0 0
14265 2.1724 -0.1962 -0.5173 C 0 0 0 0 0 0
14266 2.8321 -0.6820 -1.6911 O 0 0 0 0 0 0
14267 3.7898 -0.6495 -1.5597 H 0 0 0 0 0 0
14268 0.7752 -0.8169 -0.4014 C 0 0 0 0 0 0
14269 4.7906 0.0638 1.7900 C 0 0 0 0 0 0
14270 4.5819 1.5304 1.3888 C 0 0 0 0 0 0
14271 5.0729 1.7554 0.0037 N 0 3 0 0 0 0
14272 6.0795 1.6882 -0.0113 H 0 0 0 0 0 0
14273 4.6803 1.0572 -0.6104 H 0 0 0 0 0 0
14274 4.7920 2.6735 -0.3075 H 0 0 0 0 0 0
14275 5.2603 2.4714 2.3897 C 0 0 0 0 0 0
14276 4.5506 2.4510 3.6212 O 0 0 0 0 0 0
14277 4.9336 3.1020 4.2248 H 0 0 0 0 0 0
14278 6.7177 2.0657 2.6298 C 0 0 0 0 0 0
14279 7.4942 2.2988 1.4615 O 0 0 0 0 0 0
14280 7.5672 3.2509 1.3075 H 0 0 0 0 0 0
14281 6.7832 0.5899 3.0126 C 0 0 0 0 0 0
14282 6.1734 -0.2072 1.9788 O 0 0 0 0 0 0
14283 8.2012 0.0865 3.2175 C 0 0 0 0 0 0
14284 8.8824 0.7903 4.3268 N 0 3 0 0 0 0
14285 8.9083 1.7797 4.1317 H 0 0 0 0 0 0
14286 8.3782 0.6308 5.1860 H 0 0 0 0 0 0
14287 9.8241 0.4401 4.4186 H 0 0 0 0 0 0
14288 -6.5163 -2.6178 2.1201 C 0 0 0 0 0 0
14289 -2.9958 -1.5034 2.4226 C 0 0 0 0 0 0
14290 -2.3061 -2.8096 2.8088 C 0 0 0 0 0 0
14291 -0.8515 -2.7218 2.5365 N 0 3 0 0 0 0
14292 -0.4259 -2.0760 3.1852 H 0 0 0 0 0 0
14293 -0.4333 -3.6330 2.6463 H 0 0 0 0 0 0
14294 -0.7050 -2.3960 1.5924 H 0 0 0 0 0 0
14295 -2.8979 -3.9691 2.0188 C 0 0 0 0 0 0
14296 -2.3033 -5.1863 2.4422 O 0 0 0 0 0 0
14297 -2.5972 -5.3937 3.3401 H 0 0 0 0 0 0
14298 -4.4084 -4.0183 2.2376 C 0 0 0 0 0 0
14299 -4.9780 -5.0552 1.4490 O 0 0 0 0 0 0
14300 -4.6255 -5.9087 1.7358 H 0 0 0 0 0 0
14301 -6.8041 -2.6572 3.5722 N 0 3 0 0 0 0
14302 -7.7970 -2.5510 3.7215 H 0 0 0 0 0 0
14303 -6.4995 -3.5413 3.9513 H 0 0 0 0 0 0
14304 -6.3127 -1.9064 4.0325 H 0 0 0 0 0 0
14305 -5.0236 -2.6762 1.8457 C 0 0 0 0 0 0
14306 -4.4065 -1.6100 2.5954 O 0 0 0 0 0 0
14307 -2.3963 2.5413 -0.9624 C 0 0 0 0 0 0
14308 -2.1953 3.9850 -1.2247 N 0 3 0 0 0 0
14309 -1.3075 4.1231 -1.6834 H 0 0 0 0 0 0
14310 -2.9372 4.3257 -1.8183 H 0 0 0 0 0 0
14311 -2.2050 4.4900 -0.3514 H 0 0 0 0 0 0
14312 -3.5170 2.3471 0.0526 C 0 0 0 0 0 0
14313 -3.7334 0.8668 0.3337 C 0 0 0 0 0 0
14314 -4.8124 0.7503 1.3046 N 0 3 0 0 0 0
14315 -5.0093 -0.2246 1.4732 H 0 0 0 0 0 0
14316 -4.5366 1.1926 2.1690 H 0 0 0 0 0 0
14317 -5.6387 1.2030 0.9443 H 0 0 0 0 0 0
14318 -2.4458 0.2492 0.8739 C 0 0 0 0 0 0
14319 -2.6506 -1.1574 1.1107 O 0 0 0 0 0 0
14320 -1.2926 0.4365 -0.1217 C 0 0 0 0 0 0
14321 -0.0735 -0.0625 0.4610 O 0 0 0 0 0 0
14322 -1.0938 1.9081 -0.4757 C 0 0 0 0 0 0
14323 -0.1040 2.0226 -1.4895 O 0 0 0 0 0 0
14324 0.7592 1.7798 -1.1270 H 0 0 0 0 0 0
14325 1 2 1 0 0 0
14326 1 3 1 0 0 0
14327 3 4 1 0 0 0
14328 4 6 1 0 0 0
14329 4 5 1 0 0 0
14330 5 11 1 0 0 0
14331 6 8 1 0 0 0
14332 6 7 1 0 0 0
14333 7 12 1 0 0 0
14334 8 11 1 0 0 0
14335 8 9 1 0 0 0
14336 9 10 1 0 0 0
14337 11 64 1 0 0 0
14338 12 13 1 0 0 0
14339 12 25 1 0 0 0
14340 13 18 1 0 0 0
14341 13 14 1 0 0 0
14342 14 17 1 0 0 0
14343 14 16 1 0 0 0
14344 14 15 1 0 0 0
14345 18 21 1 0 0 0
14346 18 19 1 0 0 0
14347 19 20 1 0 0 0
14348 21 24 1 0 0 0
14349 21 22 1 0 0 0
14350 22 23 1 0 0 0
14351 24 26 1 0 0 0
14352 24 25 1 0 0 0
14353 26 27 1 0 0 0
14354 27 30 1 0 0 0
14355 27 29 1 0 0 0
14356 27 28 1 0 0 0
14357 31 48 1 0 0 0
14358 31 44 1 0 0 0
14359 32 33 1 0 0 0
14360 32 49 1 0 0 0
14361 32 62 1 0 0 0
14362 33 38 1 0 0 0
14363 33 34 1 0 0 0
14364 34 37 1 0 0 0
14365 34 36 1 0 0 0
14366 34 35 1 0 0 0
14367 38 41 1 0 0 0
14368 38 39 1 0 0 0
14369 39 40 1 0 0 0
14370 41 48 1 0 0 0
14371 41 42 1 0 0 0
14372 42 43 1 0 0 0
14373 44 47 1 0 0 0
14374 44 46 1 0 0 0
14375 44 45 1 0 0 0
14376 48 49 1 0 0 0
14377 50 55 1 0 0 0
14378 50 65 1 0 0 0
14379 50 51 1 0 0 0
14380 51 54 1 0 0 0
14381 51 53 1 0 0 0
14382 51 52 1 0 0 0
14383 55 56 1 0 0 0
14384 56 61 1 0 0 0
14385 56 57 1 0 0 0
14386 57 60 1 0 0 0
14387 57 59 1 0 0 0
14388 57 58 1 0 0 0
14389 61 63 1 0 0 0
14390 61 62 1 0 0 0
14391 63 65 1 0 0 0
14392 63 64 1 0 0 0
14393 65 66 1 0 0 0
14394 66 67 1 0 0 0
14395 M END
14396 > <CHROM.0>
14397 -176.55531234
14398
14399 > <CHROM.1>
14400 -49.16331811,93.27209215,-135.89628350,-69.05911167,-44.16760881,-123.84324922
14401 -69.52088812,-175.09702911,68.10711461,62.06242622,-58.91389019,66.88219250
14402 176.01969120,-141.74601066,69.50142720,69.42437176,62.95653802,164.36764086
14403 177.07093141,-95.40845149,137.95336439,169.20892038,0.54587894,-0.53429908
14404 1.32293789,-0.23083391,0.14144399,2.72410042
14405
14406 > <Name>
14407 1NEM.B
14408
14409 > <RI>
14410 3.89357e+07
14411
14412 > <Rbt.Current_Directory>
14413 /tmp/tmpkSNM9f/job_working_directory/000/8/working
14414
14415 > <Rbt.Executable>
14416 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
14417
14418 > <Rbt.Library>
14419 libRbt.so (2013.1, Build901 2013/11/27)
14420
14421 > <Rbt.Parameter_File>
14422 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
14423
14424 > <Rbt.Receptor>
14425 new.prm
14426
14427 > <SCORE>
14428 -19.034
14429
14430 > <SCORE.INTER>
14431 -25.6354
14432
14433 > <SCORE.INTER.CONST>
14434 1
14435
14436 > <SCORE.INTER.POLAR>
14437 -4.53522
14438
14439 > <SCORE.INTER.REPUL>
14440 0.715648
14441
14442 > <SCORE.INTER.ROT>
14443 9
14444
14445 > <SCORE.INTER.VDW>
14446 -28.1939
14447
14448 > <SCORE.INTER.norm>
14449 -0.610366
14450
14451 > <SCORE.INTRA>
14452 6.7982
14453
14454 > <SCORE.INTRA.DIHEDRAL>
14455 14.1331
14456
14457 > <SCORE.INTRA.DIHEDRAL.0>
14458 22.4324
14459
14460 > <SCORE.INTRA.POLAR>
14461 -0.183319
14462
14463 > <SCORE.INTRA.POLAR.0>
14464 -1.83749
14465
14466 > <SCORE.INTRA.REPUL>
14467 0
14468
14469 > <SCORE.INTRA.REPUL.0>
14470 0
14471
14472 > <SCORE.INTRA.VDW>
14473 0.354933
14474
14475 > <SCORE.INTRA.VDW.0>
14476 -7.61953
14477
14478 > <SCORE.INTRA.norm>
14479 0.161862
14480
14481 > <SCORE.RESTR>
14482 0
14483
14484 > <SCORE.RESTR.CAVITY>
14485 0
14486
14487 > <SCORE.RESTR.norm>
14488 0
14489
14490 > <SCORE.SYSTEM>
14491 -0.19683
14492
14493 > <SCORE.SYSTEM.CONST>
14494 0
14495
14496 > <SCORE.SYSTEM.DIHEDRAL>
14497 0.192296
14498
14499 > <SCORE.SYSTEM.VDW>
14500 -0.292978
14501
14502 > <SCORE.SYSTEM.norm>
14503 -0.00468643
14504
14505 > <SCORE.heavy>
14506 42
14507
14508 > <SCORE.norm>
14509 -0.45319
14510
14511 $$$$
14512 1NEM.B
14513 rDOCK(R) 3D
14514 libRbt.so/2013.1/901 2013/11/27
14515 67 70 0 0 0 0 0 0 0 0999 V2000
14516 -0.1356 0.8470 -3.3380 O 0 0 0 0 0 0
14517 -0.9652 0.4584 -3.0295 H 0 0 0 0 0 0
14518 0.1159 2.0598 -2.6252 C 0 0 0 0 0 0
14519 0.4166 1.8321 -1.1444 C 0 0 0 0 0 0
14520 -0.6196 1.0704 -0.5315 O 0 0 0 0 0 0
14521 1.6627 1.0055 -0.8698 C 0 0 0 0 0 0
14522 2.7925 1.8254 -1.1771 O 0 0 0 0 0 0
14523 1.4268 0.7012 0.5977 C 0 0 0 0 0 0
14524 1.5751 1.8627 1.4211 O 0 0 0 0 0 0
14525 2.3723 1.7752 1.9618 H 0 0 0 0 0 0
14526 -0.0491 0.2928 0.5213 C 0 0 0 0 0 0
14527 3.5549 2.2611 -0.0880 C 0 0 0 0 0 0
14528 4.4130 3.4588 -0.5178 C 0 0 0 0 0 0
14529 5.2035 3.1120 -1.7282 N 0 3 0 0 0 0
14530 5.7891 2.3147 -1.5303 H 0 0 0 0 0 0
14531 4.5767 2.8886 -2.4872 H 0 0 0 0 0 0
14532 5.7810 3.8977 -1.9890 H 0 0 0 0 0 0
14533 5.3126 3.9255 0.6313 C 0 0 0 0 0 0
14534 4.5204 4.5406 1.6385 O 0 0 0 0 0 0
14535 5.0909 4.8392 2.3598 H 0 0 0 0 0 0
14536 6.0915 2.7527 1.2349 C 0 0 0 0 0 0
14537 7.0557 2.2707 0.3075 O 0 0 0 0 0 0
14538 7.6231 3.0007 0.0235 H 0 0 0 0 0 0
14539 5.1247 1.6332 1.6100 C 0 0 0 0 0 0
14540 4.3743 1.2303 0.4479 O 0 0 0 0 0 0
14541 5.8193 0.4038 2.1687 C 0 0 0 0 0 0
14542 6.8062 -0.1533 1.2171 N 0 3 0 0 0 0
14543 7.3291 0.5995 0.7957 H 0 0 0 0 0 0
14544 7.4383 -0.7668 1.7090 H 0 0 0 0 0 0
14545 6.3239 -0.6721 0.4986 H 0 0 0 0 0 0
14546 -6.2822 -3.9924 2.3546 C 0 0 0 0 0 0
14547 -3.5132 -2.8087 0.1962 C 0 0 0 0 0 0
14548 -4.1380 -1.5627 -0.4269 C 0 0 0 0 0 0
14549 -3.0812 -0.6715 -0.9618 N 0 3 0 0 0 0
14550 -2.1745 -1.0279 -0.6976 H 0 0 0 0 0 0
14551 -3.1484 -0.6362 -1.9676 H 0 0 0 0 0 0
14552 -3.2009 0.2569 -0.5840 H 0 0 0 0 0 0
14553 -4.9545 -0.8086 0.6141 C 0 0 0 0 0 0
14554 -5.5924 0.3033 0.0047 O 0 0 0 0 0 0
14555 -5.9394 0.8915 0.6897 H 0 0 0 0 0 0
14556 -5.9970 -1.7443 1.2219 C 0 0 0 0 0 0
14557 -6.7175 -1.0674 2.2438 O 0 0 0 0 0 0
14558 -7.2585 -0.3700 1.8487 H 0 0 0 0 0 0
14559 -5.5922 -5.2234 2.8036 N 0 3 0 0 0 0
14560 -4.7800 -4.9741 3.3490 H 0 0 0 0 0 0
14561 -6.2211 -5.7739 3.3690 H 0 0 0 0 0 0
14562 -5.3054 -5.7601 1.9994 H 0 0 0 0 0 0
14563 -5.3002 -2.9703 1.8089 C 0 0 0 0 0 0
14564 -4.5147 -3.6278 0.7938 O 0 0 0 0 0 0
14565 1.3542 -3.8900 2.0485 C 0 0 0 0 0 0
14566 2.6670 -4.5604 1.9049 N 0 3 0 0 0 0
14567 2.7807 -5.2389 2.6427 H 0 0 0 0 0 0
14568 2.7111 -5.0258 1.0103 H 0 0 0 0 0 0
14569 3.4036 -3.8735 1.9630 H 0 0 0 0 0 0
14570 0.2292 -4.8945 1.8263 C 0 0 0 0 0 0
14571 -1.1273 -4.2185 1.9688 C 0 0 0 0 0 0
14572 -2.1537 -5.2272 1.7476 N 0 3 0 0 0 0
14573 -2.1825 -5.8563 2.5358 H 0 0 0 0 0 0
14574 -3.0512 -4.7771 1.6431 H 0 0 0 0 0 0
14575 -1.9390 -5.7469 0.9102 H 0 0 0 0 0 0
14576 -1.2497 -3.0851 0.9529 C 0 0 0 0 0 0
14577 -2.5244 -2.4326 1.1132 O 0 0 0 0 0 0
14578 -0.1237 -2.0594 1.1432 C 0 0 0 0 0 0
14579 -0.2065 -1.0624 0.1069 O 0 0 0 0 0 0
14580 1.2510 -2.7194 1.0722 C 0 0 0 0 0 0
14581 2.2544 -1.7595 1.3762 O 0 0 0 0 0 0
14582 2.2257 -1.5502 2.3199 H 0 0 0 0 0 0
14583 1 2 1 0 0 0
14584 1 3 1 0 0 0
14585 3 4 1 0 0 0
14586 4 6 1 0 0 0
14587 4 5 1 0 0 0
14588 5 11 1 0 0 0
14589 6 8 1 0 0 0
14590 6 7 1 0 0 0
14591 7 12 1 0 0 0
14592 8 11 1 0 0 0
14593 8 9 1 0 0 0
14594 9 10 1 0 0 0
14595 11 64 1 0 0 0
14596 12 13 1 0 0 0
14597 12 25 1 0 0 0
14598 13 18 1 0 0 0
14599 13 14 1 0 0 0
14600 14 17 1 0 0 0
14601 14 16 1 0 0 0
14602 14 15 1 0 0 0
14603 18 21 1 0 0 0
14604 18 19 1 0 0 0
14605 19 20 1 0 0 0
14606 21 24 1 0 0 0
14607 21 22 1 0 0 0
14608 22 23 1 0 0 0
14609 24 26 1 0 0 0
14610 24 25 1 0 0 0
14611 26 27 1 0 0 0
14612 27 30 1 0 0 0
14613 27 29 1 0 0 0
14614 27 28 1 0 0 0
14615 31 48 1 0 0 0
14616 31 44 1 0 0 0
14617 32 33 1 0 0 0
14618 32 49 1 0 0 0
14619 32 62 1 0 0 0
14620 33 38 1 0 0 0
14621 33 34 1 0 0 0
14622 34 37 1 0 0 0
14623 34 36 1 0 0 0
14624 34 35 1 0 0 0
14625 38 41 1 0 0 0
14626 38 39 1 0 0 0
14627 39 40 1 0 0 0
14628 41 48 1 0 0 0
14629 41 42 1 0 0 0
14630 42 43 1 0 0 0
14631 44 47 1 0 0 0
14632 44 46 1 0 0 0
14633 44 45 1 0 0 0
14634 48 49 1 0 0 0
14635 50 55 1 0 0 0
14636 50 65 1 0 0 0
14637 50 51 1 0 0 0
14638 51 54 1 0 0 0
14639 51 53 1 0 0 0
14640 51 52 1 0 0 0
14641 55 56 1 0 0 0
14642 56 61 1 0 0 0
14643 56 57 1 0 0 0
14644 57 60 1 0 0 0
14645 57 59 1 0 0 0
14646 57 58 1 0 0 0
14647 61 63 1 0 0 0
14648 61 62 1 0 0 0
14649 63 65 1 0 0 0
14650 63 64 1 0 0 0
14651 65 66 1 0 0 0
14652 66 67 1 0 0 0
14653 M END
14654 > <CHROM.0>
14655 57.77270333
14656
14657 > <CHROM.1>
14658 67.59274606,-54.02751781,109.54676064,-161.69757616,-110.43683894,-160.35926273
14659 -58.58588254,-179.64176829,54.68641620,-58.00536978,42.47823962,174.75972285
14660 45.50654110,-129.55292303,-6.87756399,-167.10112949,67.72910944,-65.50389650
14661 71.78338763,-100.12587460,135.70049456,-50.36232863,0.25771923,-0.54758775
14662 0.60537429,0.48664846,-0.13425686,-0.43522753
14663
14664 > <Name>
14665 1NEM.B
14666
14667 > <RI>
14668 3.89357e+07
14669
14670 > <Rbt.Current_Directory>
14671 /tmp/tmpkSNM9f/job_working_directory/000/8/working
14672
14673 > <Rbt.Executable>
14674 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
14675
14676 > <Rbt.Library>
14677 libRbt.so (2013.1, Build901 2013/11/27)
14678
14679 > <Rbt.Parameter_File>
14680 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
14681
14682 > <Rbt.Receptor>
14683 new.prm
14684
14685 > <SCORE>
14686 -18.7613
14687
14688 > <SCORE.INTER>
14689 -30.1124
14690
14691 > <SCORE.INTER.CONST>
14692 1
14693
14694 > <SCORE.INTER.POLAR>
14695 -6.55416
14696
14697 > <SCORE.INTER.REPUL>
14698 0.829414
14699
14700 > <SCORE.INTER.ROT>
14701 9
14702
14703 > <SCORE.INTER.VDW>
14704 -26.3753
14705
14706 > <SCORE.INTER.norm>
14707 -0.716963
14708
14709 > <SCORE.INTRA>
14710 10.8477
14711
14712 > <SCORE.INTRA.DIHEDRAL>
14713 19.3101
14714
14715 > <SCORE.INTRA.DIHEDRAL.0>
14716 22.4324
14717
14718 > <SCORE.INTRA.POLAR>
14719 -1.25416
14720
14721 > <SCORE.INTRA.POLAR.0>
14722 -1.83749
14723
14724 > <SCORE.INTRA.REPUL>
14725 0.168732
14726
14727 > <SCORE.INTRA.REPUL.0>
14728 0
14729
14730 > <SCORE.INTRA.VDW>
14731 4.61312
14732
14733 > <SCORE.INTRA.VDW.0>
14734 -7.61953
14735
14736 > <SCORE.INTRA.norm>
14737 0.258278
14738
14739 > <SCORE.RESTR>
14740 0.458718
14741
14742 > <SCORE.RESTR.CAVITY>
14743 0.458718
14744
14745 > <SCORE.RESTR.norm>
14746 0.0109219
14747
14748 > <SCORE.SYSTEM>
14749 0.044719
14750
14751 > <SCORE.SYSTEM.CONST>
14752 0
14753
14754 > <SCORE.SYSTEM.DIHEDRAL>
14755 0.159635
14756
14757 > <SCORE.SYSTEM.POLAR>
14758 -0.0118006
14759
14760 > <SCORE.SYSTEM.VDW>
14761 0.00502337
14762
14763 > <SCORE.SYSTEM.norm>
14764 0.00106474
14765
14766 > <SCORE.heavy>
14767 42
14768
14769 > <SCORE.norm>
14770 -0.446698
14771
14772 $$$$
14773 1NEM.B
14774 rDOCK(R) 3D
14775 libRbt.so/2013.1/901 2013/11/27
14776 67 70 0 0 0 0 0 0 0 0999 V2000
14777 -4.3735 2.8187 -0.4503 O 0 0 0 0 0 0
14778 -4.7029 3.6501 -0.0832 H 0 0 0 0 0 0
14779 -4.4019 1.8081 0.5596 C 0 0 0 0 0 0
14780 -3.9913 0.4312 0.0399 C 0 0 0 0 0 0
14781 -2.7475 0.5041 -0.6509 O 0 0 0 0 0 0
14782 -3.7257 -0.6024 1.1229 C 0 0 0 0 0 0
14783 -4.9904 -0.9699 1.6785 O 0 0 0 0 0 0
14784 -3.0254 -1.6529 0.2815 C 0 0 0 0 0 0
14785 -3.9209 -2.3030 -0.6266 O 0 0 0 0 0 0
14786 -4.1902 -1.6800 -1.3156 H 0 0 0 0 0 0
14787 -2.0643 -0.7390 -0.4879 C 0 0 0 0 0 0
14788 -5.0379 -2.1963 2.3502 C 0 0 0 0 0 0
14789 -6.5030 -2.5901 2.5817 C 0 0 0 0 0 0
14790 -7.2278 -1.4835 3.2603 N 0 3 0 0 0 0
14791 -7.2426 -0.6731 2.6597 H 0 0 0 0 0 0
14792 -8.1744 -1.7725 3.4583 H 0 0 0 0 0 0
14793 -6.7584 -1.2542 4.1240 H 0 0 0 0 0 0
14794 -6.5975 -3.8982 3.3736 C 0 0 0 0 0 0
14795 -6.1786 -4.9829 2.5560 O 0 0 0 0 0 0
14796 -6.8000 -5.0933 1.8235 H 0 0 0 0 0 0
14797 -5.7332 -3.8433 4.6370 C 0 0 0 0 0 0
14798 -6.2777 -2.9168 5.5682 O 0 0 0 0 0 0
14799 -7.1387 -3.2347 5.8735 H 0 0 0 0 0 0
14800 -4.3099 -3.4349 4.2678 C 0 0 0 0 0 0
14801 -4.3309 -2.1673 3.5832 O 0 0 0 0 0 0
14802 -3.3934 -3.3024 5.4714 C 0 0 0 0 0 0
14803 -2.4640 -4.4482 5.5868 N 0 3 0 0 0 0
14804 -2.4807 -4.8008 6.5318 H 0 0 0 0 0 0
14805 -2.7494 -5.1779 4.9512 H 0 0 0 0 0 0
14806 -1.5292 -4.1468 5.3560 H 0 0 0 0 0 0
14807 0.7510 3.6341 1.1475 C 0 0 0 0 0 0
14808 0.5037 0.8909 -1.3306 C 0 0 0 0 0 0
14809 0.7569 1.6471 -2.6326 C 0 0 0 0 0 0
14810 1.1627 0.7049 -3.7027 N 0 3 0 0 0 0
14811 1.3523 1.2193 -4.5502 H 0 0 0 0 0 0
14812 1.9936 0.2095 -3.4172 H 0 0 0 0 0 0
14813 0.4179 0.0442 -3.8695 H 0 0 0 0 0 0
14814 1.8531 2.6849 -2.4321 C 0 0 0 0 0 0
14815 2.0249 3.4328 -3.6261 O 0 0 0 0 0 0
14816 1.1783 3.8198 -3.8889 H 0 0 0 0 0 0
14817 1.4734 3.6133 -1.2807 C 0 0 0 0 0 0
14818 2.5231 4.5421 -1.0417 O 0 0 0 0 0 0
14819 2.5963 5.1460 -1.7934 H 0 0 0 0 0 0
14820 1.6562 4.7817 1.3853 N 0 3 0 0 0 0
14821 2.1987 4.9607 0.5528 H 0 0 0 0 0 0
14822 1.1100 5.5990 1.6131 H 0 0 0 0 0 0
14823 2.2764 4.5673 2.1511 H 0 0 0 0 0 0
14824 1.2211 2.7861 -0.0216 C 0 0 0 0 0 0
14825 0.2017 1.7977 -0.2735 O 0 0 0 0 0 0
14826 1.2347 -3.2346 1.5946 C 0 0 0 0 0 0
14827 1.1413 -4.0232 2.8447 N 0 3 0 0 0 0
14828 2.0433 -4.4205 3.0600 H 0 0 0 0 0 0
14829 0.8496 -3.4217 3.6010 H 0 0 0 0 0 0
14830 0.4671 -4.7641 2.7254 H 0 0 0 0 0 0
14831 2.5588 -2.4802 1.5521 C 0 0 0 0 0 0
14832 2.6677 -1.6627 0.2726 C 0 0 0 0 0 0
14833 3.9490 -0.9712 0.2929 N 0 3 0 0 0 0
14834 3.9102 -0.2107 0.9546 H 0 0 0 0 0 0
14835 4.6758 -1.6170 0.5643 H 0 0 0 0 0 0
14836 4.1489 -0.6073 -0.6264 H 0 0 0 0 0 0
14837 1.5127 -0.6671 0.1948 C 0 0 0 0 0 0
14838 1.6073 0.0828 -1.0320 O 0 0 0 0 0 0
14839 0.1622 -1.3949 0.2453 C 0 0 0 0 0 0
14840 -0.9018 -0.4245 0.2755 O 0 0 0 0 0 0
14841 0.0491 -2.2770 1.4862 C 0 0 0 0 0 0
14842 -1.1589 -3.0239 1.4288 O 0 0 0 0 0 0
14843 -1.3035 -3.4698 2.2747 H 0 0 0 0 0 0
14844 1 2 1 0 0 0
14845 1 3 1 0 0 0
14846 3 4 1 0 0 0
14847 4 6 1 0 0 0
14848 4 5 1 0 0 0
14849 5 11 1 0 0 0
14850 6 8 1 0 0 0
14851 6 7 1 0 0 0
14852 7 12 1 0 0 0
14853 8 11 1 0 0 0
14854 8 9 1 0 0 0
14855 9 10 1 0 0 0
14856 11 64 1 0 0 0
14857 12 13 1 0 0 0
14858 12 25 1 0 0 0
14859 13 18 1 0 0 0
14860 13 14 1 0 0 0
14861 14 17 1 0 0 0
14862 14 16 1 0 0 0
14863 14 15 1 0 0 0
14864 18 21 1 0 0 0
14865 18 19 1 0 0 0
14866 19 20 1 0 0 0
14867 21 24 1 0 0 0
14868 21 22 1 0 0 0
14869 22 23 1 0 0 0
14870 24 26 1 0 0 0
14871 24 25 1 0 0 0
14872 26 27 1 0 0 0
14873 27 30 1 0 0 0
14874 27 29 1 0 0 0
14875 27 28 1 0 0 0
14876 31 48 1 0 0 0
14877 31 44 1 0 0 0
14878 32 33 1 0 0 0
14879 32 49 1 0 0 0
14880 32 62 1 0 0 0
14881 33 38 1 0 0 0
14882 33 34 1 0 0 0
14883 34 37 1 0 0 0
14884 34 36 1 0 0 0
14885 34 35 1 0 0 0
14886 38 41 1 0 0 0
14887 38 39 1 0 0 0
14888 39 40 1 0 0 0
14889 41 48 1 0 0 0
14890 41 42 1 0 0 0
14891 42 43 1 0 0 0
14892 44 47 1 0 0 0
14893 44 46 1 0 0 0
14894 44 45 1 0 0 0
14895 48 49 1 0 0 0
14896 50 55 1 0 0 0
14897 50 65 1 0 0 0
14898 50 51 1 0 0 0
14899 51 54 1 0 0 0
14900 51 53 1 0 0 0
14901 51 52 1 0 0 0
14902 55 56 1 0 0 0
14903 56 61 1 0 0 0
14904 56 57 1 0 0 0
14905 57 60 1 0 0 0
14906 57 59 1 0 0 0
14907 57 58 1 0 0 0
14908 61 63 1 0 0 0
14909 61 62 1 0 0 0
14910 63 65 1 0 0 0
14911 63 64 1 0 0 0
14912 65 66 1 0 0 0
14913 66 67 1 0 0 0
14914 M END
14915 > <CHROM.0>
14916 61.22430702
14917
14918 > <CHROM.1>
14919 175.87297504,51.59881222,159.18616033,-166.52127324,69.52632081,-161.82571297
14920 63.41160390,-65.61750811,65.29564299,104.42766910,-131.32100306,-52.00165948
14921 19.93771283,178.63210640,-178.40581818,55.34584876,67.54473314,-38.88342002
14922 -73.73836152,170.79994577,141.01705712,67.06601776,-1.53543264,-0.58984455
14923 0.95821971,0.78835671,0.15920322,-0.58087798
14924
14925 > <Name>
14926 1NEM.B
14927
14928 > <RI>
14929 3.89357e+07
14930
14931 > <Rbt.Current_Directory>
14932 /tmp/tmpkSNM9f/job_working_directory/000/8/working
14933
14934 > <Rbt.Executable>
14935 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
14936
14937 > <Rbt.Library>
14938 libRbt.so (2013.1, Build901 2013/11/27)
14939
14940 > <Rbt.Parameter_File>
14941 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
14942
14943 > <Rbt.Receptor>
14944 new.prm
14945
14946 > <SCORE>
14947 -18.3643
14948
14949 > <SCORE.INTER>
14950 -29.9608
14951
14952 > <SCORE.INTER.CONST>
14953 1
14954
14955 > <SCORE.INTER.POLAR>
14956 -5.44594
14957
14958 > <SCORE.INTER.REPUL>
14959 0.908238
14960
14961 > <SCORE.INTER.ROT>
14962 9
14963
14964 > <SCORE.INTER.VDW>
14965 -30.3858
14966
14967 > <SCORE.INTER.norm>
14968 -0.713353
14969
14970 > <SCORE.INTRA>
14971 10.8546
14972
14973 > <SCORE.INTRA.DIHEDRAL>
14974 2.04926
14975
14976 > <SCORE.INTRA.DIHEDRAL.0>
14977 22.4324
14978
14979 > <SCORE.INTRA.POLAR>
14980 0.515382
14981
14982 > <SCORE.INTRA.POLAR.0>
14983 -1.83749
14984
14985 > <SCORE.INTRA.REPUL>
14986 0.104184
14987
14988 > <SCORE.INTRA.REPUL.0>
14989 0
14990
14991 > <SCORE.INTRA.VDW>
14992 7.55675
14993
14994 > <SCORE.INTRA.VDW.0>
14995 -7.61953
14996
14997 > <SCORE.INTRA.norm>
14998 0.258443
14999
15000 > <SCORE.RESTR>
15001 0.673801
15002
15003 > <SCORE.RESTR.CAVITY>
15004 0.673801
15005
15006 > <SCORE.RESTR.norm>
15007 0.0160429
15008
15009 > <SCORE.SYSTEM>
15010 0.0680879
15011
15012 > <SCORE.SYSTEM.CONST>
15013 0
15014
15015 > <SCORE.SYSTEM.DIHEDRAL>
15016 0.143221
15017
15018 > <SCORE.SYSTEM.POLAR>
15019 -0.00367628
15020
15021 > <SCORE.SYSTEM.VDW>
15022 0.00897654
15023
15024 > <SCORE.SYSTEM.norm>
15025 0.00162114
15026
15027 > <SCORE.heavy>
15028 42
15029
15030 > <SCORE.norm>
15031 -0.437246
15032
15033 $$$$
15034 1NEM.B
15035 rDOCK(R) 3D
15036 libRbt.so/2013.1/901 2013/11/27
15037 67 70 0 0 0 0 0 0 0 0999 V2000
15038 -0.8385 -4.2821 3.1696 O 0 0 0 0 0 0
15039 -1.2024 -3.8708 3.9651 H 0 0 0 0 0 0
15040 0.0739 -3.3792 2.5416 C 0 0 0 0 0 0
15041 -0.6125 -2.1461 1.9559 C 0 0 0 0 0 0
15042 0.3519 -1.1918 1.5213 O 0 0 0 0 0 0
15043 -1.4282 -2.4103 0.7004 C 0 0 0 0 0 0
15044 -2.6033 -3.1199 1.0989 O 0 0 0 0 0 0
15045 -1.6262 -0.9781 0.2405 C 0 0 0 0 0 0
15046 -2.5110 -0.2519 1.1000 O 0 0 0 0 0 0
15047 -2.2263 -0.3561 2.0185 H 0 0 0 0 0 0
15048 -0.1890 -0.4725 0.4130 C 0 0 0 0 0 0
15049 -3.2265 -2.6759 2.2701 C 0 0 0 0 0 0
15050 -3.9337 -3.8582 2.9465 C 0 0 0 0 0 0
15051 -4.8401 -4.5317 1.9796 N 0 3 0 0 0 0
15052 -4.3432 -4.7074 1.1192 H 0 0 0 0 0 0
15053 -5.1576 -5.4071 2.3691 H 0 0 0 0 0 0
15054 -5.6350 -3.9379 1.7942 H 0 0 0 0 0 0
15055 -4.6844 -3.3994 4.2009 C 0 0 0 0 0 0
15056 -3.7516 -3.0577 5.2176 O 0 0 0 0 0 0
15057 -3.1908 -2.3325 4.9101 H 0 0 0 0 0 0
15058 -5.5802 -2.1941 3.8993 C 0 0 0 0 0 0
15059 -6.6592 -2.5791 3.0570 O 0 0 0 0 0 0
15060 -7.3206 -3.0556 3.5776 H 0 0 0 0 0 0
15061 -4.7580 -1.0995 3.2248 C 0 0 0 0 0 0
15062 -4.1467 -1.6195 2.0282 O 0 0 0 0 0 0
15063 -5.5814 0.1170 2.8398 C 0 0 0 0 0 0
15064 -4.8422 1.0182 1.9280 N 0 3 0 0 0 0
15065 -4.3139 1.6852 2.4698 H 0 0 0 0 0 0
15066 -4.2121 0.4754 1.3567 H 0 0 0 0 0 0
15067 -5.4967 1.5076 1.3363 H 0 0 0 0 0 0
15068 -1.0708 4.0947 0.8250 C 0 0 0 0 0 0
15069 -0.3554 1.6956 -1.9062 C 0 0 0 0 0 0
15070 -0.9511 2.4291 -3.1055 C 0 0 0 0 0 0
15071 -0.3870 1.8927 -4.3671 N 0 3 0 0 0 0
15072 0.5809 2.1678 -4.4469 H 0 0 0 0 0 0
15073 -0.4511 0.8862 -4.3629 H 0 0 0 0 0 0
15074 -0.9069 2.2596 -5.1508 H 0 0 0 0 0 0
15075 -0.6503 3.9190 -3.0118 C 0 0 0 0 0 0
15076 -1.2745 4.5994 -4.0896 O 0 0 0 0 0 0
15077 -1.0674 5.5428 -4.0388 H 0 0 0 0 0 0
15078 -1.1641 4.4613 -1.6800 C 0 0 0 0 0 0
15079 -0.8258 5.8365 -1.5547 O 0 0 0 0 0 0
15080 -1.3009 6.3475 -2.2242 H 0 0 0 0 0 0
15081 -0.1782 3.6531 1.9211 N 0 3 0 0 0 0
15082 0.4625 2.9549 1.5727 H 0 0 0 0 0 0
15083 0.3427 4.4439 2.2695 H 0 0 0 0 0 0
15084 -0.7314 3.2595 2.6668 H 0 0 0 0 0 0
15085 -0.5385 3.6704 -0.5327 C 0 0 0 0 0 0
15086 -0.8227 2.2650 -0.6862 O 0 0 0 0 0 0
15087 4.0685 0.1289 0.5356 C 0 0 0 0 0 0
15088 4.8041 -0.2566 1.7619 N 0 3 0 0 0 0
15089 4.3245 0.1089 2.5707 H 0 0 0 0 0 0
15090 4.8500 -1.2630 1.8244 H 0 0 0 0 0 0
15091 5.7389 0.1209 1.7260 H 0 0 0 0 0 0
15092 3.8479 1.6371 0.5128 C 0 0 0 0 0 0
15093 3.0903 2.0479 -0.7421 C 0 0 0 0 0 0
15094 2.9143 3.4928 -0.7039 N 0 3 0 0 0 0
15095 2.4415 3.7516 0.1489 H 0 0 0 0 0 0
15096 3.8171 3.9429 -0.7384 H 0 0 0 0 0 0
15097 2.3626 3.7850 -1.4963 H 0 0 0 0 0 0
15098 1.7404 1.3358 -0.7878 C 0 0 0 0 0 0
15099 1.0420 1.7080 -1.9920 O 0 0 0 0 0 0
15100 1.9269 -0.1874 -0.7561 C 0 0 0 0 0 0
15101 0.6367 -0.8248 -0.6948 O 0 0 0 0 0 0
15102 2.7420 -0.6252 0.4582 C 0 0 0 0 0 0
15103 2.9952 -2.0218 0.3812 O 0 0 0 0 0 0
15104 3.5686 -2.2049 -0.3758 H 0 0 0 0 0 0
15105 1 2 1 0 0 0
15106 1 3 1 0 0 0
15107 3 4 1 0 0 0
15108 4 6 1 0 0 0
15109 4 5 1 0 0 0
15110 5 11 1 0 0 0
15111 6 8 1 0 0 0
15112 6 7 1 0 0 0
15113 7 12 1 0 0 0
15114 8 11 1 0 0 0
15115 8 9 1 0 0 0
15116 9 10 1 0 0 0
15117 11 64 1 0 0 0
15118 12 13 1 0 0 0
15119 12 25 1 0 0 0
15120 13 18 1 0 0 0
15121 13 14 1 0 0 0
15122 14 17 1 0 0 0
15123 14 16 1 0 0 0
15124 14 15 1 0 0 0
15125 18 21 1 0 0 0
15126 18 19 1 0 0 0
15127 19 20 1 0 0 0
15128 21 24 1 0 0 0
15129 21 22 1 0 0 0
15130 22 23 1 0 0 0
15131 24 26 1 0 0 0
15132 24 25 1 0 0 0
15133 26 27 1 0 0 0
15134 27 30 1 0 0 0
15135 27 29 1 0 0 0
15136 27 28 1 0 0 0
15137 31 48 1 0 0 0
15138 31 44 1 0 0 0
15139 32 33 1 0 0 0
15140 32 49 1 0 0 0
15141 32 62 1 0 0 0
15142 33 38 1 0 0 0
15143 33 34 1 0 0 0
15144 34 37 1 0 0 0
15145 34 36 1 0 0 0
15146 34 35 1 0 0 0
15147 38 41 1 0 0 0
15148 38 39 1 0 0 0
15149 39 40 1 0 0 0
15150 41 48 1 0 0 0
15151 41 42 1 0 0 0
15152 42 43 1 0 0 0
15153 44 47 1 0 0 0
15154 44 46 1 0 0 0
15155 44 45 1 0 0 0
15156 48 49 1 0 0 0
15157 50 55 1 0 0 0
15158 50 65 1 0 0 0
15159 50 51 1 0 0 0
15160 51 54 1 0 0 0
15161 51 53 1 0 0 0
15162 51 52 1 0 0 0
15163 55 56 1 0 0 0
15164 56 61 1 0 0 0
15165 56 57 1 0 0 0
15166 57 60 1 0 0 0
15167 57 59 1 0 0 0
15168 57 58 1 0 0 0
15169 61 63 1 0 0 0
15170 61 62 1 0 0 0
15171 63 65 1 0 0 0
15172 63 64 1 0 0 0
15173 65 66 1 0 0 0
15174 66 67 1 0 0 0
15175 M END
15176 > <CHROM.0>
15177 -62.75191808
15178
15179 > <CHROM.1>
15180 -67.82291501,171.41393169,41.77035817,-150.68106020,50.61439394,-76.78030980
15181 48.82476575,60.89435476,76.28588752,-167.09668688,-89.02221861,-161.86795228
15182 -15.17613267,165.98487549,-70.40377977,-178.84599345,65.74304333,53.32614372
15183 -56.40929847,-150.58150680,-58.18704833,-56.31267530,-0.96254007,0.07629946
15184 0.62796218,-2.20323369,0.13754060,-0.57521785
15185
15186 > <Name>
15187 1NEM.B
15188
15189 > <RI>
15190 3.89357e+07
15191
15192 > <Rbt.Current_Directory>
15193 /tmp/tmpkSNM9f/job_working_directory/000/8/working
15194
15195 > <Rbt.Executable>
15196 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
15197
15198 > <Rbt.Library>
15199 libRbt.so (2013.1, Build901 2013/11/27)
15200
15201 > <Rbt.Parameter_File>
15202 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
15203
15204 > <Rbt.Receptor>
15205 new.prm
15206
15207 > <SCORE>
15208 -18.0673
15209
15210 > <SCORE.INTER>
15211 -22.8155
15212
15213 > <SCORE.INTER.CONST>
15214 1
15215
15216 > <SCORE.INTER.POLAR>
15217 -4.27161
15218
15219 > <SCORE.INTER.REPUL>
15220 0.149272
15221
15222 > <SCORE.INTER.ROT>
15223 9
15224
15225 > <SCORE.INTER.VDW>
15226 -23.4384
15227
15228 > <SCORE.INTER.norm>
15229 -0.543225
15230
15231 > <SCORE.INTRA>
15232 4.81302
15233
15234 > <SCORE.INTRA.DIHEDRAL>
15235 -1.36647
15236
15237 > <SCORE.INTRA.DIHEDRAL.0>
15238 22.4324
15239
15240 > <SCORE.INTRA.POLAR>
15241 -0.148139
15242
15243 > <SCORE.INTRA.POLAR.0>
15244 -1.83749
15245
15246 > <SCORE.INTRA.REPUL>
15247 0
15248
15249 > <SCORE.INTRA.REPUL.0>
15250 0
15251
15252 > <SCORE.INTRA.VDW>
15253 5.99992
15254
15255 > <SCORE.INTRA.VDW.0>
15256 -7.61953
15257
15258 > <SCORE.INTRA.norm>
15259 0.114596
15260
15261 > <SCORE.RESTR>
15262 0.0412397
15263
15264 > <SCORE.RESTR.CAVITY>
15265 0.0412397
15266
15267 > <SCORE.RESTR.norm>
15268 0.000981897
15269
15270 > <SCORE.SYSTEM>
15271 -0.106087
15272
15273 > <SCORE.SYSTEM.CONST>
15274 0
15275
15276 > <SCORE.SYSTEM.DIHEDRAL>
15277 0.172003
15278
15279 > <SCORE.SYSTEM.VDW>
15280 -0.192088
15281
15282 > <SCORE.SYSTEM.norm>
15283 -0.00252588
15284
15285 > <SCORE.heavy>
15286 42
15287
15288 > <SCORE.norm>
15289 -0.430173
15290
15291 $$$$
15292 1NEM.B
15293 rDOCK(R) 3D
15294 libRbt.so/2013.1/901 2013/11/27
15295 67 70 0 0 0 0 0 0 0 0999 V2000
15296 -6.6803 -0.7198 2.0733 O 0 0 0 0 0 0
15297 -7.2433 -0.9192 1.3132 H 0 0 0 0 0 0
15298 -5.4374 -0.1823 1.6170 C 0 0 0 0 0 0
15299 -4.6568 -1.1504 0.7292 C 0 0 0 0 0 0
15300 -3.5000 -0.5177 0.1897 O 0 0 0 0 0 0
15301 -4.0842 -2.3568 1.4561 C 0 0 0 0 0 0
15302 -5.1786 -3.2194 1.7748 O 0 0 0 0 0 0
15303 -3.1265 -2.8460 0.3860 C 0 0 0 0 0 0
15304 -3.8132 -3.3968 -0.7429 O 0 0 0 0 0 0
15305 -4.2881 -2.6932 -1.2064 H 0 0 0 0 0 0
15306 -2.4844 -1.5052 0.0110 C 0 0 0 0 0 0
15307 -4.9405 -4.1814 2.7623 C 0 0 0 0 0 0
15308 -6.0164 -5.2724 2.6758 C 0 0 0 0 0 0
15309 -7.3700 -4.6592 2.7218 N 0 3 0 0 0 0
15310 -8.0674 -5.3869 2.7657 H 0 0 0 0 0 0
15311 -7.4458 -4.0712 3.5387 H 0 0 0 0 0 0
15312 -7.5153 -4.1029 1.8922 H 0 0 0 0 0 0
15313 -5.8284 -6.3129 3.7847 C 0 0 0 0 0 0
15314 -4.6688 -7.0906 3.5183 O 0 0 0 0 0 0
15315 -4.5160 -7.7029 4.2509 H 0 0 0 0 0 0
15316 -5.6935 -5.6420 5.1552 C 0 0 0 0 0 0
15317 -6.9280 -5.0496 5.5387 O 0 0 0 0 0 0
15318 -6.9544 -4.1324 5.2326 H 0 0 0 0 0 0
15319 -4.6003 -4.5787 5.1008 C 0 0 0 0 0 0
15320 -4.9057 -3.6210 4.0685 O 0 0 0 0 0 0
15321 -4.4345 -3.8225 6.4072 C 0 0 0 0 0 0
15322 -3.9623 -4.7030 7.4989 N 0 3 0 0 0 0
15323 -3.9708 -4.1933 8.3694 H 0 0 0 0 0 0
15324 -4.5720 -5.5035 7.5727 H 0 0 0 0 0 0
15325 -3.0230 -5.0120 7.2984 H 0 0 0 0 0 0
15326 2.1869 4.4011 0.2107 C 0 0 0 0 0 0
15327 -0.4626 1.8239 -0.0450 C 0 0 0 0 0 0
15328 -1.3365 2.4094 -1.1516 C 0 0 0 0 0 0
15329 -2.1894 1.3522 -1.7453 N 0 3 0 0 0 0
15330 -2.7948 1.7601 -2.4426 H 0 0 0 0 0 0
15331 -1.6056 0.6513 -2.1756 H 0 0 0 0 0 0
15332 -2.7492 0.9257 -1.0217 H 0 0 0 0 0 0
15333 -0.4650 3.0239 -2.2387 C 0 0 0 0 0 0
15334 -1.2884 3.6323 -3.2218 O 0 0 0 0 0 0
15335 -1.9113 4.2352 -2.7927 H 0 0 0 0 0 0
15336 0.4684 4.0619 -1.6195 C 0 0 0 0 0 0
15337 1.3333 4.5906 -2.6164 O 0 0 0 0 0 0
15338 0.8119 5.0734 -3.2722 H 0 0 0 0 0 0
15339 2.9362 3.7554 1.3128 N 0 3 0 0 0 0
15340 3.7450 3.2817 0.9376 H 0 0 0 0 0 0
15341 3.2338 4.4576 1.9734 H 0 0 0 0 0 0
15342 2.3407 3.0871 1.7775 H 0 0 0 0 0 0
15343 1.2955 3.4079 -0.5143 C 0 0 0 0 0 0
15344 0.4256 2.8124 0.4698 O 0 0 0 0 0 0
15345 1.9375 -2.7636 1.2299 C 0 0 0 0 0 0
15346 2.4821 -3.6892 2.2498 N 0 3 0 0 0 0
15347 2.1080 -4.6138 2.0989 H 0 0 0 0 0 0
15348 3.4884 -3.7174 2.1756 H 0 0 0 0 0 0
15349 2.2219 -3.3669 3.1697 H 0 0 0 0 0 0
15350 2.7513 -1.4746 1.2085 C 0 0 0 0 0 0
15351 2.2011 -0.5120 0.1655 C 0 0 0 0 0 0
15352 3.0191 0.6922 0.1944 N 0 3 0 0 0 0
15353 2.9142 1.1487 1.0879 H 0 0 0 0 0 0
15354 3.9877 0.4447 0.0544 H 0 0 0 0 0 0
15355 2.7226 1.3174 -0.5396 H 0 0 0 0 0 0
15356 0.7426 -0.1873 0.4795 C 0 0 0 0 0 0
15357 0.2212 0.7016 -0.5276 O 0 0 0 0 0 0
15358 -0.1040 -1.4671 0.5185 C 0 0 0 0 0 0
15359 -1.4480 -1.1380 0.9188 O 0 0 0 0 0 0
15360 0.4622 -2.4814 1.5090 C 0 0 0 0 0 0
15361 -0.2763 -3.6928 1.4217 O 0 0 0 0 0 0
15362 -0.0759 -4.2491 2.1871 H 0 0 0 0 0 0
15363 1 2 1 0 0 0
15364 1 3 1 0 0 0
15365 3 4 1 0 0 0
15366 4 6 1 0 0 0
15367 4 5 1 0 0 0
15368 5 11 1 0 0 0
15369 6 8 1 0 0 0
15370 6 7 1 0 0 0
15371 7 12 1 0 0 0
15372 8 11 1 0 0 0
15373 8 9 1 0 0 0
15374 9 10 1 0 0 0
15375 11 64 1 0 0 0
15376 12 13 1 0 0 0
15377 12 25 1 0 0 0
15378 13 18 1 0 0 0
15379 13 14 1 0 0 0
15380 14 17 1 0 0 0
15381 14 16 1 0 0 0
15382 14 15 1 0 0 0
15383 18 21 1 0 0 0
15384 18 19 1 0 0 0
15385 19 20 1 0 0 0
15386 21 24 1 0 0 0
15387 21 22 1 0 0 0
15388 22 23 1 0 0 0
15389 24 26 1 0 0 0
15390 24 25 1 0 0 0
15391 26 27 1 0 0 0
15392 27 30 1 0 0 0
15393 27 29 1 0 0 0
15394 27 28 1 0 0 0
15395 31 48 1 0 0 0
15396 31 44 1 0 0 0
15397 32 33 1 0 0 0
15398 32 49 1 0 0 0
15399 32 62 1 0 0 0
15400 33 38 1 0 0 0
15401 33 34 1 0 0 0
15402 34 37 1 0 0 0
15403 34 36 1 0 0 0
15404 34 35 1 0 0 0
15405 38 41 1 0 0 0
15406 38 39 1 0 0 0
15407 39 40 1 0 0 0
15408 41 48 1 0 0 0
15409 41 42 1 0 0 0
15410 42 43 1 0 0 0
15411 44 47 1 0 0 0
15412 44 46 1 0 0 0
15413 44 45 1 0 0 0
15414 48 49 1 0 0 0
15415 50 55 1 0 0 0
15416 50 65 1 0 0 0
15417 50 51 1 0 0 0
15418 51 54 1 0 0 0
15419 51 53 1 0 0 0
15420 51 52 1 0 0 0
15421 55 56 1 0 0 0
15422 56 61 1 0 0 0
15423 56 57 1 0 0 0
15424 57 60 1 0 0 0
15425 57 59 1 0 0 0
15426 57 58 1 0 0 0
15427 61 63 1 0 0 0
15428 61 62 1 0 0 0
15429 63 65 1 0 0 0
15430 63 64 1 0 0 0
15431 65 66 1 0 0 0
15432 66 67 1 0 0 0
15433 M END
15434 > <CHROM.0>
15435 53.88647229
15436
15437 > <CHROM.1>
15438 -61.01322460,173.88204203,-162.26897865,-162.44357832,67.62167223,-148.92005284
15439 -173.88823768,175.92801120,-90.89940778,65.05392619,-173.26643533,177.64836734
15440 81.05464478,-161.34714697,177.17427636,52.09908786,64.72261364,-165.26435558
15441 -64.58251059,-131.55872331,122.36066474,72.11495927,-2.00560739,-1.22921234
15442 1.32066541,2.21000383,0.07663808,2.49934715
15443
15444 > <Name>
15445 1NEM.B
15446
15447 > <RI>
15448 3.89357e+07
15449
15450 > <Rbt.Current_Directory>
15451 /tmp/tmpkSNM9f/job_working_directory/000/8/working
15452
15453 > <Rbt.Executable>
15454 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
15455
15456 > <Rbt.Library>
15457 libRbt.so (2013.1, Build901 2013/11/27)
15458
15459 > <Rbt.Parameter_File>
15460 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
15461
15462 > <Rbt.Receptor>
15463 new.prm
15464
15465 > <SCORE>
15466 -17.8494
15467
15468 > <SCORE.INTER>
15469 -25.5134
15470
15471 > <SCORE.INTER.CONST>
15472 1
15473
15474 > <SCORE.INTER.POLAR>
15475 -5.00746
15476
15477 > <SCORE.INTER.REPUL>
15478 0.130073
15479
15480 > <SCORE.INTER.ROT>
15481 9
15482
15483 > <SCORE.INTER.VDW>
15484 -23.5384
15485
15486 > <SCORE.INTER.norm>
15487 -0.607462
15488
15489 > <SCORE.INTRA>
15490 6.99548
15491
15492 > <SCORE.INTRA.DIHEDRAL>
15493 7.47941
15494
15495 > <SCORE.INTRA.DIHEDRAL.0>
15496 22.4324
15497
15498 > <SCORE.INTRA.POLAR>
15499 0.572587
15500
15501 > <SCORE.INTRA.POLAR.0>
15502 -1.83749
15503
15504 > <SCORE.INTRA.REPUL>
15505 0
15506
15507 > <SCORE.INTRA.REPUL.0>
15508 0
15509
15510 > <SCORE.INTRA.VDW>
15511 1.30898
15512
15513 > <SCORE.INTRA.VDW.0>
15514 -7.61953
15515
15516 > <SCORE.INTRA.norm>
15517 0.166559
15518
15519 > <SCORE.RESTR>
15520 0.581975
15521
15522 > <SCORE.RESTR.CAVITY>
15523 0.581975
15524
15525 > <SCORE.RESTR.norm>
15526 0.0138565
15527
15528 > <SCORE.SYSTEM>
15529 0.0865438
15530
15531 > <SCORE.SYSTEM.CONST>
15532 0
15533
15534 > <SCORE.SYSTEM.DIHEDRAL>
15535 0.312063
15536
15537 > <SCORE.SYSTEM.POLAR>
15538 -0.0247991
15539
15540 > <SCORE.SYSTEM.VDW>
15541 0.0148295
15542
15543 > <SCORE.SYSTEM.norm>
15544 0.00206057
15545
15546 > <SCORE.heavy>
15547 42
15548
15549 > <SCORE.norm>
15550 -0.424986
15551
15552 $$$$
15553 1NEM.B
15554 rDOCK(R) 3D
15555 libRbt.so/2013.1/901 2013/11/27
15556 67 70 0 0 0 0 0 0 0 0999 V2000
15557 6.1244 1.4317 0.6288 O 0 0 0 0 0 0
15558 7.0231 1.5960 0.3131 H 0 0 0 0 0 0
15559 5.5344 2.6638 1.0481 C 0 0 0 0 0 0
15560 4.1005 2.5004 1.5500 C 0 0 0 0 0 0
15561 3.2174 2.2185 0.4683 O 0 0 0 0 0 0
15562 3.8868 1.3226 2.4874 C 0 0 0 0 0 0
15563 4.4964 1.6576 3.7362 O 0 0 0 0 0 0
15564 2.3705 1.2746 2.4660 C 0 0 0 0 0 0
15565 1.7849 2.3893 3.1471 O 0 0 0 0 0 0
15566 2.0976 2.4087 4.0622 H 0 0 0 0 0 0
15567 2.1501 1.4041 0.9543 C 0 0 0 0 0 0
15568 5.8933 1.5954 3.7788 C 0 0 0 0 0 0
15569 6.3271 0.1512 4.0643 C 0 0 0 0 0 0
15570 5.6469 -0.3539 5.2860 N 0 3 0 0 0 0
15571 6.0546 0.0789 6.1011 H 0 0 0 0 0 0
15572 4.6641 -0.1284 5.2418 H 0 0 0 0 0 0
15573 5.7601 -1.3552 5.3441 H 0 0 0 0 0 0
15574 7.8515 0.0531 4.1836 C 0 0 0 0 0 0
15575 8.4436 0.2385 2.9047 O 0 0 0 0 0 0
15576 8.1743 1.0950 2.5458 H 0 0 0 0 0 0
15577 8.3982 1.0996 5.1595 C 0 0 0 0 0 0
15578 7.9967 0.7928 6.4887 O 0 0 0 0 0 0
15579 8.3648 1.4492 7.0964 H 0 0 0 0 0 0
15580 7.8873 2.4832 4.7676 C 0 0 0 0 0 0
15581 6.4467 2.4800 4.7444 O 0 0 0 0 0 0
15582 8.3383 3.5794 5.7168 C 0 0 0 0 0 0
15583 7.7610 4.8936 5.3572 N 0 3 0 0 0 0
15584 7.9975 5.5704 6.0669 H 0 0 0 0 0 0
15585 8.1351 5.1935 4.4695 H 0 0 0 0 0 0
15586 6.7576 4.8124 5.2899 H 0 0 0 0 0 0
15587 -3.9380 1.9761 -0.6518 C 0 0 0 0 0 0
15588 -0.8509 0.1816 0.3364 C 0 0 0 0 0 0
15589 -1.4341 -1.0367 1.0482 C 0 0 0 0 0 0
15590 -0.4238 -2.1188 1.1244 N 0 3 0 0 0 0
15591 -0.2731 -2.5042 0.2037 H 0 0 0 0 0 0
15592 0.4435 -1.7449 1.4783 H 0 0 0 0 0 0
15593 -0.7543 -2.8447 1.7431 H 0 0 0 0 0 0
15594 -2.6606 -1.5436 0.3014 C 0 0 0 0 0 0
15595 -3.2382 -2.6265 1.0143 O 0 0 0 0 0 0
15596 -2.6001 -3.3511 1.0728 H 0 0 0 0 0 0
15597 -3.6741 -0.4107 0.1552 C 0 0 0 0 0 0
15598 -4.7924 -0.8567 -0.6012 O 0 0 0 0 0 0
15599 -5.2769 -1.5245 -0.0968 H 0 0 0 0 0 0
15600 -3.2863 3.1025 -1.3586 N 0 3 0 0 0 0
15601 -2.3223 3.1704 -1.0666 H 0 0 0 0 0 0
15602 -3.3259 2.9426 -2.3541 H 0 0 0 0 0 0
15603 -3.7662 3.9613 -1.1363 H 0 0 0 0 0 0
15604 -3.0155 0.7740 -0.5489 C 0 0 0 0 0 0
15605 -1.8423 1.1930 0.1776 O 0 0 0 0 0 0
15606 2.9125 1.2166 -3.2800 C 0 0 0 0 0 0
15607 3.9211 2.1305 -3.8639 N 0 3 0 0 0 0
15608 4.8157 1.6656 -3.8994 H 0 0 0 0 0 0
15609 3.6396 2.3897 -4.7979 H 0 0 0 0 0 0
15610 3.9948 2.9589 -3.2930 H 0 0 0 0 0 0
15611 1.5097 1.7522 -3.5433 C 0 0 0 0 0 0
15612 0.4618 0.8233 -2.9463 C 0 0 0 0 0 0
15613 -0.8495 1.3879 -3.2324 N 0 3 0 0 0 0
15614 -1.5645 0.7220 -2.9813 H 0 0 0 0 0 0
15615 -0.9754 2.2348 -2.6978 H 0 0 0 0 0 0
15616 -0.9169 1.5986 -4.2166 H 0 0 0 0 0 0
15617 0.6824 0.6942 -1.4409 C 0 0 0 0 0 0
15618 -0.2956 -0.2083 -0.8882 O 0 0 0 0 0 0
15619 2.0919 0.1657 -1.1405 C 0 0 0 0 0 0
15620 2.3036 0.1549 0.2841 O 0 0 0 0 0 0
15621 3.1652 1.0404 -1.7835 C 0 0 0 0 0 0
15622 4.4418 0.4475 -1.5855 O 0 0 0 0 0 0
15623 4.5329 -0.3233 -2.1626 H 0 0 0 0 0 0
15624 1 2 1 0 0 0
15625 1 3 1 0 0 0
15626 3 4 1 0 0 0
15627 4 6 1 0 0 0
15628 4 5 1 0 0 0
15629 5 11 1 0 0 0
15630 6 8 1 0 0 0
15631 6 7 1 0 0 0
15632 7 12 1 0 0 0
15633 8 11 1 0 0 0
15634 8 9 1 0 0 0
15635 9 10 1 0 0 0
15636 11 64 1 0 0 0
15637 12 13 1 0 0 0
15638 12 25 1 0 0 0
15639 13 18 1 0 0 0
15640 13 14 1 0 0 0
15641 14 17 1 0 0 0
15642 14 16 1 0 0 0
15643 14 15 1 0 0 0
15644 18 21 1 0 0 0
15645 18 19 1 0 0 0
15646 19 20 1 0 0 0
15647 21 24 1 0 0 0
15648 21 22 1 0 0 0
15649 22 23 1 0 0 0
15650 24 26 1 0 0 0
15651 24 25 1 0 0 0
15652 26 27 1 0 0 0
15653 27 30 1 0 0 0
15654 27 29 1 0 0 0
15655 27 28 1 0 0 0
15656 31 48 1 0 0 0
15657 31 44 1 0 0 0
15658 32 33 1 0 0 0
15659 32 49 1 0 0 0
15660 32 62 1 0 0 0
15661 33 38 1 0 0 0
15662 33 34 1 0 0 0
15663 34 37 1 0 0 0
15664 34 36 1 0 0 0
15665 34 35 1 0 0 0
15666 38 41 1 0 0 0
15667 38 39 1 0 0 0
15668 39 40 1 0 0 0
15669 41 48 1 0 0 0
15670 41 42 1 0 0 0
15671 42 43 1 0 0 0
15672 44 47 1 0 0 0
15673 44 46 1 0 0 0
15674 44 45 1 0 0 0
15675 48 49 1 0 0 0
15676 50 55 1 0 0 0
15677 50 65 1 0 0 0
15678 50 51 1 0 0 0
15679 51 54 1 0 0 0
15680 51 53 1 0 0 0
15681 51 52 1 0 0 0
15682 55 56 1 0 0 0
15683 56 61 1 0 0 0
15684 56 57 1 0 0 0
15685 57 60 1 0 0 0
15686 57 59 1 0 0 0
15687 57 58 1 0 0 0
15688 61 63 1 0 0 0
15689 61 62 1 0 0 0
15690 63 65 1 0 0 0
15691 63 64 1 0 0 0
15692 65 66 1 0 0 0
15693 66 67 1 0 0 0
15694 M END
15695 > <CHROM.0>
15696 -178.37924324
15697
15698 > <CHROM.1>
15699 179.34836839,-71.29982225,-75.22142557,-84.35843836,-57.97713497,-66.47568793
15700 -73.36208320,57.68331764,178.72591130,-176.56048477,173.61583276,-178.99412365
15701 -40.31112758,-158.88228473,-70.64501029,-61.51539905,67.23415379,-165.52373408
15702 170.89410057,-138.57008115,-57.46802312,-48.56822870,2.52597624,1.00747290
15703 1.11985065,-0.47077405,-0.27802798,-1.36005088
15704
15705 > <Name>
15706 1NEM.B
15707
15708 > <RI>
15709 3.89357e+07
15710
15711 > <Rbt.Current_Directory>
15712 /tmp/tmpkSNM9f/job_working_directory/000/8/working
15713
15714 > <Rbt.Executable>
15715 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
15716
15717 > <Rbt.Library>
15718 libRbt.so (2013.1, Build901 2013/11/27)
15719
15720 > <Rbt.Parameter_File>
15721 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
15722
15723 > <Rbt.Receptor>
15724 new.prm
15725
15726 > <SCORE>
15727 -17.7915
15728
15729 > <SCORE.INTER>
15730 -21.3012
15731
15732 > <SCORE.INTER.CONST>
15733 1
15734
15735 > <SCORE.INTER.POLAR>
15736 -5.34249
15737
15738 > <SCORE.INTER.REPUL>
15739 0.492156
15740
15741 > <SCORE.INTER.ROT>
15742 9
15743
15744 > <SCORE.INTER.VDW>
15745 -19.9975
15746
15747 > <SCORE.INTER.norm>
15748 -0.50717
15749
15750 > <SCORE.INTRA>
15751 3.67812
15752
15753 > <SCORE.INTRA.DIHEDRAL>
15754 -6.3172
15755
15756 > <SCORE.INTRA.DIHEDRAL.0>
15757 22.4324
15758
15759 > <SCORE.INTRA.POLAR>
15760 0.989501
15761
15762 > <SCORE.INTRA.POLAR.0>
15763 -1.83749
15764
15765 > <SCORE.INTRA.REPUL>
15766 0.00438617
15767
15768 > <SCORE.INTRA.REPUL.0>
15769 0
15770
15771 > <SCORE.INTRA.VDW>
15772 3.45048
15773
15774 > <SCORE.INTRA.VDW.0>
15775 -7.61953
15776
15777 > <SCORE.INTRA.norm>
15778 0.0875742
15779
15780 > <SCORE.RESTR>
15781 0.0373973
15782
15783 > <SCORE.RESTR.CAVITY>
15784 0.0373973
15785
15786 > <SCORE.RESTR.norm>
15787 0.000890412
15788
15789 > <SCORE.SYSTEM>
15790 -0.205827
15791
15792 > <SCORE.SYSTEM.CONST>
15793 0
15794
15795 > <SCORE.SYSTEM.DIHEDRAL>
15796 0.148572
15797
15798 > <SCORE.SYSTEM.VDW>
15799 -0.280113
15800
15801 > <SCORE.SYSTEM.norm>
15802 -0.00490065
15803
15804 > <SCORE.heavy>
15805 42
15806
15807 > <SCORE.norm>
15808 -0.423606
15809
15810 $$$$
15811 1NEM.B
15812 rDOCK(R) 3D
15813 libRbt.so/2013.1/901 2013/11/27
15814 67 70 0 0 0 0 0 0 0 0999 V2000
15815 -5.6173 0.5510 0.4650 O 0 0 0 0 0 0
15816 -4.7699 0.8759 0.1320 H 0 0 0 0 0 0
15817 -5.3963 -0.5926 1.2929 C 0 0 0 0 0 0
15818 -4.5676 -1.6773 0.6062 C 0 0 0 0 0 0
15819 -3.3463 -1.1384 0.1085 O 0 0 0 0 0 0
15820 -4.1034 -2.7972 1.5237 C 0 0 0 0 0 0
15821 -5.2493 -3.5924 1.8367 O 0 0 0 0 0 0
15822 -3.0664 -3.4325 0.6166 C 0 0 0 0 0 0
15823 -3.6623 -4.1030 -0.4989 O 0 0 0 0 0 0
15824 -3.9734 -3.4488 -1.1399 H 0 0 0 0 0 0
15825 -2.3502 -2.1605 0.1474 C 0 0 0 0 0 0
15826 -5.0646 -4.5919 2.7980 C 0 0 0 0 0 0
15827 -6.1834 -5.6340 2.6660 C 0 0 0 0 0 0
15828 -7.5109 -4.9663 2.7136 N 0 3 0 0 0 0
15829 -7.6286 -4.5156 3.6085 H 0 0 0 0 0 0
15830 -7.5672 -4.2759 1.9795 H 0 0 0 0 0 0
15831 -8.2381 -5.6544 2.5848 H 0 0 0 0 0 0
15832 -6.0536 -6.7133 3.7456 C 0 0 0 0 0 0
15833 -4.9238 -7.5308 3.4703 O 0 0 0 0 0 0
15834 -4.1154 -7.0127 3.5849 H 0 0 0 0 0 0
15835 -5.9095 -6.0891 5.1369 C 0 0 0 0 0 0
15836 -7.1234 -5.4570 5.5229 O 0 0 0 0 0 0
15837 -7.8395 -6.1071 5.5234 H 0 0 0 0 0 0
15838 -4.7725 -5.0712 5.1275 C 0 0 0 0 0 0
15839 -5.0241 -4.0719 4.1205 O 0 0 0 0 0 0
15840 -4.5930 -4.3612 6.4578 C 0 0 0 0 0 0
15841 -3.5078 -3.3565 6.4057 N 0 3 0 0 0 0
15842 -3.3403 -2.9940 7.3321 H 0 0 0 0 0 0
15843 -2.6656 -3.7891 6.0572 H 0 0 0 0 0 0
15844 -3.7778 -2.6022 5.7924 H 0 0 0 0 0 0
15845 2.2522 3.8340 0.7599 C 0 0 0 0 0 0
15846 -0.4839 1.4068 0.1687 C 0 0 0 0 0 0
15847 -1.2120 2.0637 -1.0014 C 0 0 0 0 0 0
15848 -2.0529 1.0674 -1.7070 N 0 3 0 0 0 0
15849 -2.7335 1.5458 -2.2788 H 0 0 0 0 0 0
15850 -1.4695 0.4890 -2.2921 H 0 0 0 0 0 0
15851 -2.5289 0.4892 -1.0302 H 0 0 0 0 0 0
15852 -0.2063 2.6573 -1.9787 C 0 0 0 0 0 0
15853 -0.8955 3.3316 -3.0203 O 0 0 0 0 0 0
15854 -1.4284 4.0461 -2.6447 H 0 0 0 0 0 0
15855 0.7110 3.6296 -1.2404 C 0 0 0 0 0 0
15856 1.6969 4.1357 -2.1311 O 0 0 0 0 0 0
15857 1.2725 4.6900 -2.8002 H 0 0 0 0 0 0
15858 3.4972 4.2073 0.0503 N 0 3 0 0 0 0
15859 3.9225 4.9989 0.5106 H 0 0 0 0 0 0
15860 4.1374 3.4275 0.0619 H 0 0 0 0 0 0
15861 3.2800 4.4502 -0.9041 H 0 0 0 0 0 0
15862 1.3894 2.9068 -0.0782 C 0 0 0 0 0 0
15863 0.3966 2.3346 0.7973 O 0 0 0 0 0 0
15864 2.0974 -3.0477 1.5792 C 0 0 0 0 0 0
15865 2.6670 -3.9237 2.6287 N 0 3 0 0 0 0
15866 2.3151 -4.8619 2.5114 H 0 0 0 0 0 0
15867 3.6735 -3.9300 2.5521 H 0 0 0 0 0 0
15868 2.4015 -3.5760 3.5378 H 0 0 0 0 0 0
15869 2.8028 -1.6963 1.5891 C 0 0 0 0 0 0
15870 2.2255 -0.7839 0.5159 C 0 0 0 0 0 0
15871 2.9398 0.4835 0.5767 N 0 3 0 0 0 0
15872 2.7921 0.9943 -0.2806 H 0 0 0 0 0 0
15873 2.5967 1.0263 1.3556 H 0 0 0 0 0 0
15874 3.9257 0.3079 0.6979 H 0 0 0 0 0 0
15875 0.7321 -0.5795 0.7592 C 0 0 0 0 0 0
15876 0.1879 0.2619 -0.2763 O 0 0 0 0 0 0
15877 -0.0076 -1.9245 0.7653 C 0 0 0 0 0 0
15878 -1.3915 -1.7063 1.1001 O 0 0 0 0 0 0
15879 0.5923 -2.8872 1.7870 C 0 0 0 0 0 0
15880 -0.0394 -4.1554 1.6718 O 0 0 0 0 0 0
15881 0.2360 -4.7213 2.4061 H 0 0 0 0 0 0
15882 1 2 1 0 0 0
15883 1 3 1 0 0 0
15884 3 4 1 0 0 0
15885 4 6 1 0 0 0
15886 4 5 1 0 0 0
15887 5 11 1 0 0 0
15888 6 8 1 0 0 0
15889 6 7 1 0 0 0
15890 7 12 1 0 0 0
15891 8 11 1 0 0 0
15892 8 9 1 0 0 0
15893 9 10 1 0 0 0
15894 11 64 1 0 0 0
15895 12 13 1 0 0 0
15896 12 25 1 0 0 0
15897 13 18 1 0 0 0
15898 13 14 1 0 0 0
15899 14 17 1 0 0 0
15900 14 16 1 0 0 0
15901 14 15 1 0 0 0
15902 18 21 1 0 0 0
15903 18 19 1 0 0 0
15904 19 20 1 0 0 0
15905 21 24 1 0 0 0
15906 21 22 1 0 0 0
15907 22 23 1 0 0 0
15908 24 26 1 0 0 0
15909 24 25 1 0 0 0
15910 26 27 1 0 0 0
15911 27 30 1 0 0 0
15912 27 29 1 0 0 0
15913 27 28 1 0 0 0
15914 31 48 1 0 0 0
15915 31 44 1 0 0 0
15916 32 33 1 0 0 0
15917 32 49 1 0 0 0
15918 32 62 1 0 0 0
15919 33 38 1 0 0 0
15920 33 34 1 0 0 0
15921 34 37 1 0 0 0
15922 34 36 1 0 0 0
15923 34 35 1 0 0 0
15924 38 41 1 0 0 0
15925 38 39 1 0 0 0
15926 39 40 1 0 0 0
15927 41 48 1 0 0 0
15928 41 42 1 0 0 0
15929 42 43 1 0 0 0
15930 44 47 1 0 0 0
15931 44 46 1 0 0 0
15932 44 45 1 0 0 0
15933 48 49 1 0 0 0
15934 50 55 1 0 0 0
15935 50 65 1 0 0 0
15936 50 51 1 0 0 0
15937 51 54 1 0 0 0
15938 51 53 1 0 0 0
15939 51 52 1 0 0 0
15940 55 56 1 0 0 0
15941 56 61 1 0 0 0
15942 56 57 1 0 0 0
15943 57 60 1 0 0 0
15944 57 59 1 0 0 0
15945 57 58 1 0 0 0
15946 61 63 1 0 0 0
15947 61 62 1 0 0 0
15948 63 65 1 0 0 0
15949 63 64 1 0 0 0
15950 65 66 1 0 0 0
15951 66 67 1 0 0 0
15952 M END
15953 > <CHROM.0>
15954 61.63785579
15955
15956 > <CHROM.1>
15957 -53.00649194,53.58496957,-172.88430727,-160.36206887,74.53554699,-139.41068748
15958 -62.49130150,67.82592120,58.72768096,-178.48654495,-172.75092616,-73.00215584
15959 165.02361535,-170.05526913,162.63285453,60.52947766,66.98502518,-170.00879110
15960 162.50966094,-124.82646420,122.44648670,66.80956662,-1.91416988,-1.53229169
15961 1.36414911,2.23966011,0.10131984,2.52453687
15962
15963 > <Name>
15964 1NEM.B
15965
15966 > <RI>
15967 3.89357e+07
15968
15969 > <Rbt.Current_Directory>
15970 /tmp/tmpkSNM9f/job_working_directory/000/8/working
15971
15972 > <Rbt.Executable>
15973 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
15974
15975 > <Rbt.Library>
15976 libRbt.so (2013.1, Build901 2013/11/27)
15977
15978 > <Rbt.Parameter_File>
15979 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
15980
15981 > <Rbt.Receptor>
15982 new.prm
15983
15984 > <SCORE>
15985 -17.6207
15986
15987 > <SCORE.INTER>
15988 -20.7721
15989
15990 > <SCORE.INTER.CONST>
15991 1
15992
15993 > <SCORE.INTER.POLAR>
15994 -4.16856
15995
15996 > <SCORE.INTER.REPUL>
15997 0.171074
15998
15999 > <SCORE.INTER.ROT>
16000 9
16001
16002 > <SCORE.INTER.VDW>
16003 -21.8544
16004
16005 > <SCORE.INTER.norm>
16006 -0.494575
16007
16008 > <SCORE.INTRA>
16009 2.88468
16010
16011 > <SCORE.INTRA.DIHEDRAL>
16012 5.50531
16013
16014 > <SCORE.INTRA.DIHEDRAL.0>
16015 22.4324
16016
16017 > <SCORE.INTRA.POLAR>
16018 -0.432808
16019
16020 > <SCORE.INTRA.POLAR.0>
16021 -1.83749
16022
16023 > <SCORE.INTRA.REPUL>
16024 0.0615144
16025
16026 > <SCORE.INTRA.REPUL.0>
16027 0
16028
16029 > <SCORE.INTRA.VDW>
16030 1.296
16031
16032 > <SCORE.INTRA.VDW.0>
16033 -7.61953
16034
16035 > <SCORE.INTRA.norm>
16036 0.0686829
16037
16038 > <SCORE.RESTR>
16039 0.189824
16040
16041 > <SCORE.RESTR.CAVITY>
16042 0.189824
16043
16044 > <SCORE.RESTR.norm>
16045 0.00451961
16046
16047 > <SCORE.SYSTEM>
16048 0.0769805
16049
16050 > <SCORE.SYSTEM.CONST>
16051 0
16052
16053 > <SCORE.SYSTEM.DIHEDRAL>
16054 0.148836
16055
16056 > <SCORE.SYSTEM.POLAR>
16057 -0.00297735
16058
16059 > <SCORE.SYSTEM.VDW>
16060 0.0126854
16061
16062 > <SCORE.SYSTEM.norm>
16063 0.00183287
16064
16065 > <SCORE.heavy>
16066 42
16067
16068 > <SCORE.norm>
16069 -0.419539
16070
16071 $$$$
16072 1NEM.B
16073 rDOCK(R) 3D
16074 libRbt.so/2013.1/901 2013/11/27
16075 67 70 0 0 0 0 0 0 0 0999 V2000
16076 -3.3056 2.6642 1.1926 O 0 0 0 0 0 0
16077 -3.0857 2.0405 1.8977 H 0 0 0 0 0 0
16078 -4.2225 2.0512 0.2839 C 0 0 0 0 0 0
16079 -3.7328 0.7025 -0.2414 C 0 0 0 0 0 0
16080 -2.3821 0.7951 -0.6847 O 0 0 0 0 0 0
16081 -3.6799 -0.4031 0.8010 C 0 0 0 0 0 0
16082 -5.0283 -0.7807 1.0883 O 0 0 0 0 0 0
16083 -2.8436 -1.4111 0.0353 C 0 0 0 0 0 0
16084 -3.5602 -1.9844 -1.0634 O 0 0 0 0 0 0
16085 -3.5549 -1.3681 -1.8088 H 0 0 0 0 0 0
16086 -1.7500 -0.4689 -0.4814 C 0 0 0 0 0 0
16087 -5.2016 -2.0051 1.7426 C 0 0 0 0 0 0
16088 -6.6901 -2.3787 1.7313 C 0 0 0 0 0 0
16089 -7.5009 -1.2613 2.2831 N 0 3 0 0 0 0
16090 -8.3803 -1.6201 2.6234 H 0 0 0 0 0 0
16091 -6.9996 -0.8244 3.0425 H 0 0 0 0 0 0
16092 -7.6728 -0.5807 1.5578 H 0 0 0 0 0 0
16093 -6.9305 -3.6841 2.4966 C 0 0 0 0 0 0
16094 -6.3984 -4.7757 1.7578 O 0 0 0 0 0 0
16095 -6.4972 -5.5901 2.2697 H 0 0 0 0 0 0
16096 -6.2836 -3.6387 3.8843 C 0 0 0 0 0 0
16097 -6.9603 -2.7032 4.7144 O 0 0 0 0 0 0
16098 -7.9084 -2.8945 4.7094 H 0 0 0 0 0 0
16099 -4.8137 -3.2502 3.7528 C 0 0 0 0 0 0
16100 -4.7052 -1.9836 3.0746 O 0 0 0 0 0 0
16101 -4.1044 -3.1280 5.0900 C 0 0 0 0 0 0
16102 -4.6821 -2.0517 5.9253 N 0 3 0 0 0 0
16103 -4.8169 -1.2252 5.3629 H 0 0 0 0 0 0
16104 -5.5704 -2.3540 6.2961 H 0 0 0 0 0 0
16105 -4.0530 -1.8428 6.6860 H 0 0 0 0 0 0
16106 5.9579 1.1261 -1.4464 C 0 0 0 0 0 0
16107 2.6598 1.6791 0.1487 C 0 0 0 0 0 0
16108 2.1573 2.8934 -0.6283 C 0 0 0 0 0 0
16109 0.6862 3.0166 -0.4926 N 0 3 0 0 0 0
16110 0.2394 2.2336 -0.9466 H 0 0 0 0 0 0
16111 0.4382 3.0245 0.4850 H 0 0 0 0 0 0
16112 0.3793 3.8759 -0.9243 H 0 0 0 0 0 0
16113 2.5184 2.7599 -2.1017 C 0 0 0 0 0 0
16114 2.1150 3.9288 -2.7985 O 0 0 0 0 0 0
16115 2.4102 4.7117 -2.3132 H 0 0 0 0 0 0
16116 4.0255 2.5582 -2.2422 C 0 0 0 0 0 0
16117 4.3621 2.3635 -3.6097 O 0 0 0 0 0 0
16118 4.0803 1.4815 -3.8885 H 0 0 0 0 0 0
16119 6.5030 0.9774 -0.0776 N 0 3 0 0 0 0
16120 7.3068 1.5784 0.0318 H 0 0 0 0 0 0
16121 5.7964 1.2346 0.5953 H 0 0 0 0 0 0
16122 6.7773 0.0185 0.0724 H 0 0 0 0 0 0
16123 4.4542 1.3392 -1.4276 C 0 0 0 0 0 0
16124 4.0596 1.4996 -0.0499 O 0 0 0 0 0 0
16125 1.2668 -3.1504 1.7662 C 0 0 0 0 0 0
16126 0.9919 -4.1269 2.8451 N 0 3 0 0 0 0
16127 0.5788 -3.6507 3.6327 H 0 0 0 0 0 0
16128 0.3542 -4.8322 2.5063 H 0 0 0 0 0 0
16129 1.8550 -4.5639 3.1312 H 0 0 0 0 0 0
16130 2.5330 -2.3637 2.0856 C 0 0 0 0 0 0
16131 2.8269 -1.3537 0.9852 C 0 0 0 0 0 0
16132 4.0431 -0.6400 1.3483 N 0 3 0 0 0 0
16133 4.7951 -1.3002 1.4761 H 0 0 0 0 0 0
16134 4.2853 0.0081 0.6132 H 0 0 0 0 0 0
16135 3.8913 -0.1328 2.2069 H 0 0 0 0 0 0
16136 1.6521 -0.3892 0.8410 C 0 0 0 0 0 0
16137 1.9260 0.5455 -0.2209 O 0 0 0 0 0 0
16138 0.3570 -1.1516 0.5284 C 0 0 0 0 0 0
16139 -0.7467 -0.2264 0.5024 O 0 0 0 0 0 0
16140 0.0696 -2.2195 1.5808 C 0 0 0 0 0 0
16141 -1.0650 -2.9801 1.1874 O 0 0 0 0 0 0
16142 -1.1801 -3.7252 1.7930 H 0 0 0 0 0 0
16143 1 2 1 0 0 0
16144 1 3 1 0 0 0
16145 3 4 1 0 0 0
16146 4 6 1 0 0 0
16147 4 5 1 0 0 0
16148 5 11 1 0 0 0
16149 6 8 1 0 0 0
16150 6 7 1 0 0 0
16151 7 12 1 0 0 0
16152 8 11 1 0 0 0
16153 8 9 1 0 0 0
16154 9 10 1 0 0 0
16155 11 64 1 0 0 0
16156 12 13 1 0 0 0
16157 12 25 1 0 0 0
16158 13 18 1 0 0 0
16159 13 14 1 0 0 0
16160 14 17 1 0 0 0
16161 14 16 1 0 0 0
16162 14 15 1 0 0 0
16163 18 21 1 0 0 0
16164 18 19 1 0 0 0
16165 19 20 1 0 0 0
16166 21 24 1 0 0 0
16167 21 22 1 0 0 0
16168 22 23 1 0 0 0
16169 24 26 1 0 0 0
16170 24 25 1 0 0 0
16171 26 27 1 0 0 0
16172 27 30 1 0 0 0
16173 27 29 1 0 0 0
16174 27 28 1 0 0 0
16175 31 48 1 0 0 0
16176 31 44 1 0 0 0
16177 32 33 1 0 0 0
16178 32 49 1 0 0 0
16179 32 62 1 0 0 0
16180 33 38 1 0 0 0
16181 33 34 1 0 0 0
16182 34 37 1 0 0 0
16183 34 36 1 0 0 0
16184 34 35 1 0 0 0
16185 38 41 1 0 0 0
16186 38 39 1 0 0 0
16187 39 40 1 0 0 0
16188 41 48 1 0 0 0
16189 41 42 1 0 0 0
16190 42 43 1 0 0 0
16191 44 47 1 0 0 0
16192 44 46 1 0 0 0
16193 44 45 1 0 0 0
16194 48 49 1 0 0 0
16195 50 55 1 0 0 0
16196 50 65 1 0 0 0
16197 50 51 1 0 0 0
16198 51 54 1 0 0 0
16199 51 53 1 0 0 0
16200 51 52 1 0 0 0
16201 55 56 1 0 0 0
16202 56 61 1 0 0 0
16203 56 57 1 0 0 0
16204 57 60 1 0 0 0
16205 57 59 1 0 0 0
16206 57 58 1 0 0 0
16207 61 63 1 0 0 0
16208 61 62 1 0 0 0
16209 63 65 1 0 0 0
16210 63 64 1 0 0 0
16211 65 66 1 0 0 0
16212 66 67 1 0 0 0
16213 M END
16214 > <CHROM.0>
16215 58.01007940
16216
16217 > <CHROM.1>
16218 -53.01123820,-47.92890867,163.53878269,-169.24967242,79.61721746,-156.73236802
16219 -156.99186366,176.15915720,52.32046250,-63.02275312,-45.60791927,128.57389154
16220 -131.48713194,-143.52455805,-66.13291813,47.85774836,-73.34511688,78.21443807
16221 57.36090781,-85.94504085,142.58441483,50.66277867,-0.99947430,-0.54938386
16222 0.87712252,2.61271879,-0.06382720,2.48274574
16223
16224 > <Name>
16225 1NEM.B
16226
16227 > <RI>
16228 3.89357e+07
16229
16230 > <Rbt.Current_Directory>
16231 /tmp/tmpkSNM9f/job_working_directory/000/8/working
16232
16233 > <Rbt.Executable>
16234 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
16235
16236 > <Rbt.Library>
16237 libRbt.so (2013.1, Build901 2013/11/27)
16238
16239 > <Rbt.Parameter_File>
16240 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
16241
16242 > <Rbt.Receptor>
16243 new.prm
16244
16245 > <SCORE>
16246 -17.3921
16247
16248 > <SCORE.INTER>
16249 -28.2242
16250
16251 > <SCORE.INTER.CONST>
16252 1
16253
16254 > <SCORE.INTER.POLAR>
16255 -6.73314
16256
16257 > <SCORE.INTER.REPUL>
16258 1.96767
16259
16260 > <SCORE.INTER.ROT>
16261 9
16262
16263 > <SCORE.INTER.VDW>
16264 -29.5699
16265
16266 > <SCORE.INTER.norm>
16267 -0.672005
16268
16269 > <SCORE.INTRA>
16270 10.8038
16271
16272 > <SCORE.INTRA.DIHEDRAL>
16273 10.5509
16274
16275 > <SCORE.INTRA.DIHEDRAL.0>
16276 22.4324
16277
16278 > <SCORE.INTRA.POLAR>
16279 0.231037
16280
16281 > <SCORE.INTRA.POLAR.0>
16282 -1.83749
16283
16284 > <SCORE.INTRA.REPUL>
16285 0
16286
16287 > <SCORE.INTRA.REPUL.0>
16288 0
16289
16290 > <SCORE.INTRA.VDW>
16291 4.74278
16292
16293 > <SCORE.INTRA.VDW.0>
16294 -7.61953
16295
16296 > <SCORE.INTRA.norm>
16297 0.257233
16298
16299 > <SCORE.RESTR>
16300 0.00147782
16301
16302 > <SCORE.RESTR.CAVITY>
16303 0.00147782
16304
16305 > <SCORE.RESTR.norm>
16306 3.51861e-05
16307
16308 > <SCORE.SYSTEM>
16309 0.0268474
16310
16311 > <SCORE.SYSTEM.CONST>
16312 0
16313
16314 > <SCORE.SYSTEM.DIHEDRAL>
16315 0.154892
16316
16317 > <SCORE.SYSTEM.POLAR>
16318 -0.0111236
16319
16320 > <SCORE.SYSTEM.VDW>
16321 -0.0127781
16322
16323 > <SCORE.SYSTEM.norm>
16324 0.000639223
16325
16326 > <SCORE.heavy>
16327 42
16328
16329 > <SCORE.norm>
16330 -0.414098
16331
16332 $$$$
16333 1NEM.B
16334 rDOCK(R) 3D
16335 libRbt.so/2013.1/901 2013/11/27
16336 67 70 0 0 0 0 0 0 0 0999 V2000
16337 -0.0098 1.6695 -2.4427 O 0 0 0 0 0 0
16338 0.5969 2.2128 -1.9220 H 0 0 0 0 0 0
16339 -0.6630 0.7308 -1.5858 C 0 0 0 0 0 0
16340 0.3115 -0.1960 -0.8605 C 0 0 0 0 0 0
16341 1.5687 0.4459 -0.6684 O 0 0 0 0 0 0
16342 -0.1041 -0.5732 0.5525 C 0 0 0 0 0 0
16343 -1.2000 -1.4845 0.4440 O 0 0 0 0 0 0
16344 1.2110 -1.1516 1.0401 C 0 0 0 0 0 0
16345 1.5197 -2.3990 0.4093 O 0 0 0 0 0 0
16346 0.8683 -3.0637 0.6727 H 0 0 0 0 0 0
16347 2.1553 -0.0553 0.5329 C 0 0 0 0 0 0
16348 -2.4167 -1.0558 0.9853 C 0 0 0 0 0 0
16349 -3.5565 -1.9013 0.4010 C 0 0 0 0 0 0
16350 -3.4977 -1.8803 -1.0844 N 0 3 0 0 0 0
16351 -3.8772 -2.7414 -1.4482 H 0 0 0 0 0 0
16352 -4.0379 -1.1016 -1.4319 H 0 0 0 0 0 0
16353 -2.5380 -1.7831 -1.3815 H 0 0 0 0 0 0
16354 -4.9148 -1.4192 0.9206 C 0 0 0 0 0 0
16355 -5.0447 -1.7506 2.2968 O 0 0 0 0 0 0
16356 -5.9027 -1.4456 2.6222 H 0 0 0 0 0 0
16357 -5.0708 0.0938 0.7394 C 0 0 0 0 0 0
16358 -5.1723 0.4180 -0.6414 O 0 0 0 0 0 0
16359 -6.0461 0.1636 -0.9690 H 0 0 0 0 0 0
16360 -3.8729 0.8107 1.3559 C 0 0 0 0 0 0
16361 -2.6559 0.3266 0.7555 O 0 0 0 0 0 0
16362 -3.9180 2.3177 1.1740 C 0 0 0 0 0 0
16363 -3.8567 2.7039 -0.2532 N 0 3 0 0 0 0
16364 -3.7838 3.7073 -0.3273 H 0 0 0 0 0 0
16365 -3.0502 2.2762 -0.6829 H 0 0 0 0 0 0
16366 -4.6937 2.3912 -0.7219 H 0 0 0 0 0 0
16367 7.4055 -1.1128 4.8483 C 0 0 0 0 0 0
16368 4.0492 0.1043 3.8576 C 0 0 0 0 0 0
16369 3.3654 0.2209 5.2177 C 0 0 0 0 0 0
16370 2.1869 1.1153 5.1246 N 0 3 0 0 0 0
16371 1.4760 0.6777 4.5571 H 0 0 0 0 0 0
16372 1.8210 1.2866 6.0487 H 0 0 0 0 0 0
16373 2.4615 1.9909 4.7040 H 0 0 0 0 0 0
16374 4.3392 0.7754 6.2489 C 0 0 0 0 0 0
16375 3.7162 0.8059 7.5238 O 0 0 0 0 0 0
16376 4.3752 1.0161 8.1999 H 0 0 0 0 0 0
16377 5.5884 -0.1016 6.2954 C 0 0 0 0 0 0
16378 6.5320 0.4483 7.2057 O 0 0 0 0 0 0
16379 6.8149 1.3176 6.8905 H 0 0 0 0 0 0
16380 8.3431 -0.7300 3.7679 N 0 3 0 0 0 0
16381 8.2632 0.2603 3.5881 H 0 0 0 0 0 0
16382 9.2874 -0.9456 4.0504 H 0 0 0 0 0 0
16383 8.1172 -1.2432 2.9296 H 0 0 0 0 0 0
16384 6.2056 -0.1831 4.9005 C 0 0 0 0 0 0
16385 5.2349 -0.6802 3.9570 O 0 0 0 0 0 0
16386 4.7539 3.0110 -0.5505 C 0 0 0 0 0 0
16387 4.9990 3.0983 -2.0084 N 0 3 0 0 0 0
16388 5.0816 2.1689 -2.3919 H 0 0 0 0 0 0
16389 4.2286 3.5775 -2.4511 H 0 0 0 0 0 0
16390 5.8529 3.6086 -2.1760 H 0 0 0 0 0 0
16391 5.9826 2.4436 0.1513 C 0 0 0 0 0 0
16392 5.7441 2.3459 1.6516 C 0 0 0 0 0 0
16393 6.9494 1.8011 2.2603 N 0 3 0 0 0 0
16394 7.7469 2.3501 1.9770 H 0 0 0 0 0 0
16395 6.8612 1.8290 3.2654 H 0 0 0 0 0 0
16396 7.0749 0.8462 1.9604 H 0 0 0 0 0 0
16397 4.5409 1.4470 1.9268 C 0 0 0 0 0 0
16398 4.3048 1.3825 3.3468 O 0 0 0 0 0 0
16399 3.2867 1.9859 1.2248 C 0 0 0 0 0 0
16400 2.1983 1.0624 1.4174 O 0 0 0 0 0 0
16401 3.5165 2.1584 -0.2745 C 0 0 0 0 0 0
16402 2.3773 2.7735 -0.8613 O 0 0 0 0 0 0
16403 2.4971 2.8277 -1.8195 H 0 0 0 0 0 0
16404 1 2 1 0 0 0
16405 1 3 1 0 0 0
16406 3 4 1 0 0 0
16407 4 6 1 0 0 0
16408 4 5 1 0 0 0
16409 5 11 1 0 0 0
16410 6 8 1 0 0 0
16411 6 7 1 0 0 0
16412 7 12 1 0 0 0
16413 8 11 1 0 0 0
16414 8 9 1 0 0 0
16415 9 10 1 0 0 0
16416 11 64 1 0 0 0
16417 12 13 1 0 0 0
16418 12 25 1 0 0 0
16419 13 18 1 0 0 0
16420 13 14 1 0 0 0
16421 14 17 1 0 0 0
16422 14 16 1 0 0 0
16423 14 15 1 0 0 0
16424 18 21 1 0 0 0
16425 18 19 1 0 0 0
16426 19 20 1 0 0 0
16427 21 24 1 0 0 0
16428 21 22 1 0 0 0
16429 22 23 1 0 0 0
16430 24 26 1 0 0 0
16431 24 25 1 0 0 0
16432 26 27 1 0 0 0
16433 27 30 1 0 0 0
16434 27 29 1 0 0 0
16435 27 28 1 0 0 0
16436 31 48 1 0 0 0
16437 31 44 1 0 0 0
16438 32 33 1 0 0 0
16439 32 49 1 0 0 0
16440 32 62 1 0 0 0
16441 33 38 1 0 0 0
16442 33 34 1 0 0 0
16443 34 37 1 0 0 0
16444 34 36 1 0 0 0
16445 34 35 1 0 0 0
16446 38 41 1 0 0 0
16447 38 39 1 0 0 0
16448 39 40 1 0 0 0
16449 41 48 1 0 0 0
16450 41 42 1 0 0 0
16451 42 43 1 0 0 0
16452 44 47 1 0 0 0
16453 44 46 1 0 0 0
16454 44 45 1 0 0 0
16455 48 49 1 0 0 0
16456 50 55 1 0 0 0
16457 50 65 1 0 0 0
16458 50 51 1 0 0 0
16459 51 54 1 0 0 0
16460 51 53 1 0 0 0
16461 51 52 1 0 0 0
16462 55 56 1 0 0 0
16463 56 61 1 0 0 0
16464 56 57 1 0 0 0
16465 57 60 1 0 0 0
16466 57 59 1 0 0 0
16467 57 58 1 0 0 0
16468 61 63 1 0 0 0
16469 61 62 1 0 0 0
16470 63 65 1 0 0 0
16471 63 64 1 0 0 0
16472 65 66 1 0 0 0
16473 66 67 1 0 0 0
16474 M END
16475 > <CHROM.0>
16476 -64.59338391
16477
16478 > <CHROM.1>
16479 -59.10614161,28.43241530,-117.08898643,161.64440633,-65.63049253,-80.57655354
16480 150.72281781,-179.98433509,74.00353015,-63.39781874,-173.65334140,-153.30768747
16481 27.32764047,-160.84886377,67.81548684,170.61810566,-63.16299957,66.87658537
16482 53.20289304,-135.18395530,-82.30463954,61.67218847,1.57633130,0.48311108
16483 1.67941409,-2.79564294,0.22128801,1.91758554
16484
16485 > <Name>
16486 1NEM.B
16487
16488 > <RI>
16489 3.89357e+07
16490
16491 > <Rbt.Current_Directory>
16492 /tmp/tmpkSNM9f/job_working_directory/000/8/working
16493
16494 > <Rbt.Executable>
16495 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
16496
16497 > <Rbt.Library>
16498 libRbt.so (2013.1, Build901 2013/11/27)
16499
16500 > <Rbt.Parameter_File>
16501 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
16502
16503 > <Rbt.Receptor>
16504 new.prm
16505
16506 > <SCORE>
16507 -16.9457
16508
16509 > <SCORE.INTER>
16510 -23.9787
16511
16512 > <SCORE.INTER.CONST>
16513 1
16514
16515 > <SCORE.INTER.POLAR>
16516 -6.43517
16517
16518 > <SCORE.INTER.REPUL>
16519 1.12007
16520
16521 > <SCORE.INTER.ROT>
16522 9
16523
16524 > <SCORE.INTER.VDW>
16525 -22.0994
16526
16527 > <SCORE.INTER.norm>
16528 -0.57092
16529
16530 > <SCORE.INTRA>
16531 7.11579
16532
16533 > <SCORE.INTRA.DIHEDRAL>
16534 9.19725
16535
16536 > <SCORE.INTRA.DIHEDRAL.0>
16537 22.4324
16538
16539 > <SCORE.INTRA.POLAR>
16540 -0.335862
16541
16542 > <SCORE.INTRA.POLAR.0>
16543 -1.83749
16544
16545 > <SCORE.INTRA.REPUL>
16546 0
16547
16548 > <SCORE.INTRA.REPUL.0>
16549 0
16550
16551 > <SCORE.INTRA.VDW>
16552 3.65909
16553
16554 > <SCORE.INTRA.VDW.0>
16555 -7.61953
16556
16557 > <SCORE.INTRA.norm>
16558 0.169424
16559
16560 > <SCORE.RESTR>
16561 0.00579422
16562
16563 > <SCORE.RESTR.CAVITY>
16564 0.00579422
16565
16566 > <SCORE.RESTR.norm>
16567 0.000137958
16568
16569 > <SCORE.SYSTEM>
16570 -0.0886296
16571
16572 > <SCORE.SYSTEM.CONST>
16573 0
16574
16575 > <SCORE.SYSTEM.DIHEDRAL>
16576 0.235808
16577
16578 > <SCORE.SYSTEM.VDW>
16579 -0.206534
16580
16581 > <SCORE.SYSTEM.norm>
16582 -0.00211023
16583
16584 > <SCORE.heavy>
16585 42
16586
16587 > <SCORE.norm>
16588 -0.403469
16589
16590 $$$$
16591 1NEM.B
16592 rDOCK(R) 3D
16593 libRbt.so/2013.1/901 2013/11/27
16594 67 70 0 0 0 0 0 0 0 0999 V2000
16595 5.5924 -0.4209 -1.7052 O 0 0 0 0 0 0
16596 5.4859 0.0118 -2.5630 H 0 0 0 0 0 0
16597 4.3235 -0.5039 -1.0531 C 0 0 0 0 0 0
16598 3.8255 0.8460 -0.5391 C 0 0 0 0 0 0
16599 2.4676 1.0579 -0.9142 O 0 0 0 0 0 0
16600 3.7903 0.9744 0.9755 C 0 0 0 0 0 0
16601 5.1433 1.0788 1.4245 O 0 0 0 0 0 0
16602 2.9417 2.2270 1.0877 C 0 0 0 0 0 0
16603 3.6401 3.3946 0.6424 O 0 0 0 0 0 0
16604 3.8801 3.2913 -0.2889 H 0 0 0 0 0 0
16605 1.8394 1.8575 0.0881 C 0 0 0 0 0 0
16606 5.3668 1.9119 2.5260 C 0 0 0 0 0 0
16607 6.8780 2.0705 2.7421 C 0 0 0 0 0 0
16608 7.5233 0.7344 2.8348 N 0 3 0 0 0 0
16609 7.1441 0.1278 2.1234 H 0 0 0 0 0 0
16610 8.5188 0.8310 2.6986 H 0 0 0 0 0 0
16611 7.3453 0.3376 3.7457 H 0 0 0 0 0 0
16612 7.1649 2.9249 3.9811 C 0 0 0 0 0 0
16613 6.8113 4.2770 3.7213 O 0 0 0 0 0 0
16614 7.3308 4.6086 2.9762 H 0 0 0 0 0 0
16615 6.3857 2.4146 5.1972 C 0 0 0 0 0 0
16616 6.8885 1.1504 5.6109 O 0 0 0 0 0 0
16617 7.7802 1.2596 5.9693 H 0 0 0 0 0 0
16618 4.9054 2.2966 4.8456 C 0 0 0 0 0 0
16619 4.7445 1.4266 3.7085 O 0 0 0 0 0 0
16620 4.0622 1.7442 5.9814 C 0 0 0 0 0 0
16621 4.1719 2.5712 7.2036 N 0 3 0 0 0 0
16622 4.9860 2.2894 7.7284 H 0 0 0 0 0 0
16623 4.2586 3.5427 6.9455 H 0 0 0 0 0 0
16624 3.3461 2.4452 7.7694 H 0 0 0 0 0 0
16625 -2.7600 -5.1015 1.1078 C 0 0 0 0 0 0
16626 -0.7033 -2.1783 2.0834 C 0 0 0 0 0 0
16627 0.5431 -2.8665 2.6347 C 0 0 0 0 0 0
16628 1.6838 -1.9200 2.6585 N 0 3 0 0 0 0
16629 1.4491 -1.1243 3.2336 H 0 0 0 0 0 0
16630 2.4959 -2.3816 3.0387 H 0 0 0 0 0 0
16631 1.8827 -1.6091 1.7190 H 0 0 0 0 0 0
16632 0.9035 -4.0688 1.7723 C 0 0 0 0 0 0
16633 2.0158 -4.7445 2.3386 O 0 0 0 0 0 0
16634 2.2337 -5.5164 1.7980 H 0 0 0 0 0 0
16635 -0.2946 -5.0116 1.6838 C 0 0 0 0 0 0
16636 0.0105 -6.1022 0.8242 O 0 0 0 0 0 0
16637 0.3925 -5.7670 0.0016 H 0 0 0 0 0 0
16638 -3.3167 -5.3023 2.4653 N 0 3 0 0 0 0
16639 -4.2157 -5.7565 2.3965 H 0 0 0 0 0 0
16640 -2.6884 -5.8794 3.0041 H 0 0 0 0 0 0
16641 -3.4255 -4.4084 2.9193 H 0 0 0 0 0 0
16642 -1.5025 -4.2503 1.1411 C 0 0 0 0 0 0
16643 -1.7806 -3.1045 1.9714 O 0 0 0 0 0 0
16644 -2.2639 1.5212 -1.3842 C 0 0 0 0 0 0
16645 -3.0268 2.7493 -1.7052 N 0 3 0 0 0 0
16646 -2.3859 3.4905 -1.9453 H 0 0 0 0 0 0
16647 -3.6408 2.5697 -2.4860 H 0 0 0 0 0 0
16648 -3.5742 3.0244 -0.9036 H 0 0 0 0 0 0
16649 -3.1448 0.5483 -0.6086 C 0 0 0 0 0 0
16650 -2.3723 -0.7189 -0.2696 C 0 0 0 0 0 0
16651 -3.2659 -1.6026 0.4656 N 0 3 0 0 0 0
16652 -2.7416 -2.1032 1.1671 H 0 0 0 0 0 0
16653 -3.9883 -1.0562 0.9112 H 0 0 0 0 0 0
16654 -3.6876 -2.2604 -0.1723 H 0 0 0 0 0 0
16655 -1.1440 -0.3679 0.5666 C 0 0 0 0 0 0
16656 -0.4034 -1.5688 0.8592 O 0 0 0 0 0 0
16657 -0.2391 0.6199 -0.1829 C 0 0 0 0 0 0
16658 0.8525 1.0100 0.6720 O 0 0 0 0 0 0
16659 -1.0038 1.8750 -0.5960 C 0 0 0 0 0 0
16660 -0.1644 2.7017 -1.3912 O 0 0 0 0 0 0
16661 0.0836 2.2293 -2.1979 H 0 0 0 0 0 0
16662 1 2 1 0 0 0
16663 1 3 1 0 0 0
16664 3 4 1 0 0 0
16665 4 6 1 0 0 0
16666 4 5 1 0 0 0
16667 5 11 1 0 0 0
16668 6 8 1 0 0 0
16669 6 7 1 0 0 0
16670 7 12 1 0 0 0
16671 8 11 1 0 0 0
16672 8 9 1 0 0 0
16673 9 10 1 0 0 0
16674 11 64 1 0 0 0
16675 12 13 1 0 0 0
16676 12 25 1 0 0 0
16677 13 18 1 0 0 0
16678 13 14 1 0 0 0
16679 14 17 1 0 0 0
16680 14 16 1 0 0 0
16681 14 15 1 0 0 0
16682 18 21 1 0 0 0
16683 18 19 1 0 0 0
16684 19 20 1 0 0 0
16685 21 24 1 0 0 0
16686 21 22 1 0 0 0
16687 22 23 1 0 0 0
16688 24 26 1 0 0 0
16689 24 25 1 0 0 0
16690 26 27 1 0 0 0
16691 27 30 1 0 0 0
16692 27 29 1 0 0 0
16693 27 28 1 0 0 0
16694 31 48 1 0 0 0
16695 31 44 1 0 0 0
16696 32 33 1 0 0 0
16697 32 49 1 0 0 0
16698 32 62 1 0 0 0
16699 33 38 1 0 0 0
16700 33 34 1 0 0 0
16701 34 37 1 0 0 0
16702 34 36 1 0 0 0
16703 34 35 1 0 0 0
16704 38 41 1 0 0 0
16705 38 39 1 0 0 0
16706 39 40 1 0 0 0
16707 41 48 1 0 0 0
16708 41 42 1 0 0 0
16709 42 43 1 0 0 0
16710 44 47 1 0 0 0
16711 44 46 1 0 0 0
16712 44 45 1 0 0 0
16713 48 49 1 0 0 0
16714 50 55 1 0 0 0
16715 50 65 1 0 0 0
16716 50 51 1 0 0 0
16717 51 54 1 0 0 0
16718 51 53 1 0 0 0
16719 51 52 1 0 0 0
16720 55 56 1 0 0 0
16721 56 61 1 0 0 0
16722 56 57 1 0 0 0
16723 57 60 1 0 0 0
16724 57 59 1 0 0 0
16725 57 58 1 0 0 0
16726 61 63 1 0 0 0
16727 61 62 1 0 0 0
16728 63 65 1 0 0 0
16729 63 64 1 0 0 0
16730 65 66 1 0 0 0
16731 66 67 1 0 0 0
16732 M END
16733 > <CHROM.0>
16734 62.56763775
16735
16736 > <CHROM.1>
16737 -72.33884318,132.28800634,144.76191600,-171.74074232,60.93531471,-66.19577339
16738 43.16787259,-60.04823420,68.20430638,57.92877576,-84.62407221,74.01167027
16739 172.02707202,-148.35884639,59.05076706,179.03477114,-48.45025052,162.09332954
16740 -144.38487996,-94.25754767,175.77621094,-60.09126141,1.86109069,-0.10244919
16741 1.56991355,0.29454924,-0.55859569,-0.50498161
16742
16743 > <Name>
16744 1NEM.B
16745
16746 > <RI>
16747 3.89357e+07
16748
16749 > <Rbt.Current_Directory>
16750 /tmp/tmpkSNM9f/job_working_directory/000/8/working
16751
16752 > <Rbt.Executable>
16753 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
16754
16755 > <Rbt.Library>
16756 libRbt.so (2013.1, Build901 2013/11/27)
16757
16758 > <Rbt.Parameter_File>
16759 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
16760
16761 > <Rbt.Receptor>
16762 new.prm
16763
16764 > <SCORE>
16765 -16.7326
16766
16767 > <SCORE.INTER>
16768 -26.4822
16769
16770 > <SCORE.INTER.CONST>
16771 1
16772
16773 > <SCORE.INTER.POLAR>
16774 -4.80888
16775
16776 > <SCORE.INTER.REPUL>
16777 0.53217
16778
16779 > <SCORE.INTER.ROT>
16780 9
16781
16782 > <SCORE.INTER.VDW>
16783 -27.1929
16784
16785 > <SCORE.INTER.norm>
16786 -0.630528
16787
16788 > <SCORE.INTRA>
16789 9.6497
16790
16791 > <SCORE.INTRA.DIHEDRAL>
16792 3.81759
16793
16794 > <SCORE.INTRA.DIHEDRAL.0>
16795 22.4324
16796
16797 > <SCORE.INTRA.POLAR>
16798 0.36362
16799
16800 > <SCORE.INTRA.POLAR.0>
16801 -1.83749
16802
16803 > <SCORE.INTRA.REPUL>
16804 0
16805
16806 > <SCORE.INTRA.REPUL.0>
16807 0
16808
16809 > <SCORE.INTRA.VDW>
16810 6.50459
16811
16812 > <SCORE.INTRA.VDW.0>
16813 -7.61953
16814
16815 > <SCORE.INTRA.norm>
16816 0.229755
16817
16818 > <SCORE.RESTR>
16819 0
16820
16821 > <SCORE.RESTR.CAVITY>
16822 0
16823
16824 > <SCORE.RESTR.norm>
16825 0
16826
16827 > <SCORE.SYSTEM>
16828 0.0998504
16829
16830 > <SCORE.SYSTEM.CONST>
16831 0
16832
16833 > <SCORE.SYSTEM.DIHEDRAL>
16834 0.167363
16835
16836 > <SCORE.SYSTEM.POLAR>
16837 -0.00164719
16838
16839 > <SCORE.SYSTEM.VDW>
16840 0.0217691
16841
16842 > <SCORE.SYSTEM.norm>
16843 0.00237739
16844
16845 > <SCORE.heavy>
16846 42
16847
16848 > <SCORE.norm>
16849 -0.398396
16850
16851 $$$$
16852 1NEM.B
16853 rDOCK(R) 3D
16854 libRbt.so/2013.1/901 2013/11/27
16855 67 70 0 0 0 0 0 0 0 0999 V2000
16856 0.5400 -4.2000 2.9115 O 0 0 0 0 0 0
16857 0.4332 -3.4623 3.5270 H 0 0 0 0 0 0
16858 1.7950 -4.0806 2.2387 C 0 0 0 0 0 0
16859 1.8368 -2.9141 1.2527 C 0 0 0 0 0 0
16860 0.5823 -2.7664 0.5939 O 0 0 0 0 0 0
16861 2.0552 -1.5515 1.8908 C 0 0 0 0 0 0
16862 3.4178 -1.4968 2.3195 O 0 0 0 0 0 0
16863 1.6816 -0.6743 0.7106 C 0 0 0 0 0 0
16864 2.6513 -0.7406 -0.3404 O 0 0 0 0 0 0
16865 3.4656 -0.3030 -0.0561 H 0 0 0 0 0 0
16866 0.3918 -1.3855 0.2850 C 0 0 0 0 0 0
16867 3.6530 -0.8862 3.5560 C 0 0 0 0 0 0
16868 2.9533 0.4794 3.5873 C 0 0 0 0 0 0
16869 3.3613 1.2890 2.4090 N 0 3 0 0 0 0
16870 4.2870 1.6605 2.5606 H 0 0 0 0 0 0
16871 3.3637 0.7065 1.5847 H 0 0 0 0 0 0
16872 2.7099 2.0494 2.2818 H 0 0 0 0 0 0
16873 3.2413 1.2097 4.9030 C 0 0 0 0 0 0
16874 2.5599 0.5609 5.9686 O 0 0 0 0 0 0
16875 2.8974 -0.3400 6.0659 H 0 0 0 0 0 0
16876 4.7438 1.2437 5.1991 C 0 0 0 0 0 0
16877 5.4123 2.0826 4.2655 O 0 0 0 0 0 0
16878 5.2285 3.0088 4.4749 H 0 0 0 0 0 0
16879 5.3129 -0.1705 5.1290 C 0 0 0 0 0 0
16880 5.0395 -0.7400 3.8341 O 0 0 0 0 0 0
16881 6.8132 -0.2245 5.3575 C 0 0 0 0 0 0
16882 7.3907 -1.5184 4.9304 N 0 3 0 0 0 0
16883 7.4829 -1.5303 3.9259 H 0 0 0 0 0 0
16884 8.2996 -1.6364 5.3523 H 0 0 0 0 0 0
16885 6.7837 -2.2696 5.2221 H 0 0 0 0 0 0
16886 -6.6761 -4.4115 0.6479 C 0 0 0 0 0 0
16887 -4.5283 -1.9530 2.3999 C 0 0 0 0 0 0
16888 -4.0849 -2.7634 3.6155 C 0 0 0 0 0 0
16889 -2.8692 -2.1644 4.2160 N 0 3 0 0 0 0
16890 -2.1849 -2.8874 4.3831 H 0 0 0 0 0 0
16891 -2.4854 -1.4780 3.5844 H 0 0 0 0 0 0
16892 -3.1095 -1.7200 5.0899 H 0 0 0 0 0 0
16893 -3.7905 -4.2011 3.2087 C 0 0 0 0 0 0
16894 -3.4550 -4.9621 4.3588 O 0 0 0 0 0 0
16895 -3.1676 -5.8453 4.0887 H 0 0 0 0 0 0
16896 -5.0165 -4.7992 2.5223 C 0 0 0 0 0 0
16897 -4.7267 -6.1182 2.0776 O 0 0 0 0 0 0
16898 -4.0940 -6.0803 1.3474 H 0 0 0 0 0 0
16899 -7.1487 -3.4443 -0.3691 N 0 3 0 0 0 0
16900 -8.1487 -3.5314 -0.4773 H 0 0 0 0 0 0
16901 -6.9228 -2.5069 -0.0719 H 0 0 0 0 0 0
16902 -6.6972 -3.6359 -1.2503 H 0 0 0 0 0 0
16903 -5.4082 -3.9282 1.3302 C 0 0 0 0 0 0
16904 -5.6422 -2.5724 1.7622 O 0 0 0 0 0 0
16905 -2.6351 1.7619 -0.6669 C 0 0 0 0 0 0
16906 -2.2654 3.1638 -0.9691 N 0 3 0 0 0 0
16907 -1.3642 3.1840 -1.4221 H 0 0 0 0 0 0
16908 -2.9582 3.5702 -1.5805 H 0 0 0 0 0 0
16909 -2.2226 3.6929 -0.1112 H 0 0 0 0 0 0
16910 -3.8552 1.7301 0.2466 C 0 0 0 0 0 0
16911 -4.2455 0.2942 0.5677 C 0 0 0 0 0 0
16912 -5.4123 0.3333 1.4379 N 0 3 0 0 0 0
16913 -5.1223 0.5479 2.3800 H 0 0 0 0 0 0
16914 -6.0515 1.0435 1.1123 H 0 0 0 0 0 0
16915 -5.8720 -0.5645 1.4238 H 0 0 0 0 0 0
16916 -3.0804 -0.4182 1.2507 C 0 0 0 0 0 0
16917 -3.4479 -1.7841 1.5257 O 0 0 0 0 0 0
16918 -1.8307 -0.3954 0.3598 C 0 0 0 0 0 0
16919 -0.7252 -0.9810 1.0736 O 0 0 0 0 0 0
16920 -1.4522 1.0299 -0.0351 C 0 0 0 0 0 0
16921 -0.3701 0.9954 -0.9562 O 0 0 0 0 0 0
16922 -0.6589 0.5756 -1.7782 H 0 0 0 0 0 0
16923 1 2 1 0 0 0
16924 1 3 1 0 0 0
16925 3 4 1 0 0 0
16926 4 6 1 0 0 0
16927 4 5 1 0 0 0
16928 5 11 1 0 0 0
16929 6 8 1 0 0 0
16930 6 7 1 0 0 0
16931 7 12 1 0 0 0
16932 8 11 1 0 0 0
16933 8 9 1 0 0 0
16934 9 10 1 0 0 0
16935 11 64 1 0 0 0
16936 12 13 1 0 0 0
16937 12 25 1 0 0 0
16938 13 18 1 0 0 0
16939 13 14 1 0 0 0
16940 14 17 1 0 0 0
16941 14 16 1 0 0 0
16942 14 15 1 0 0 0
16943 18 21 1 0 0 0
16944 18 19 1 0 0 0
16945 19 20 1 0 0 0
16946 21 24 1 0 0 0
16947 21 22 1 0 0 0
16948 22 23 1 0 0 0
16949 24 26 1 0 0 0
16950 24 25 1 0 0 0
16951 26 27 1 0 0 0
16952 27 30 1 0 0 0
16953 27 29 1 0 0 0
16954 27 28 1 0 0 0
16955 31 48 1 0 0 0
16956 31 44 1 0 0 0
16957 32 33 1 0 0 0
16958 32 49 1 0 0 0
16959 32 62 1 0 0 0
16960 33 38 1 0 0 0
16961 33 34 1 0 0 0
16962 34 37 1 0 0 0
16963 34 36 1 0 0 0
16964 34 35 1 0 0 0
16965 38 41 1 0 0 0
16966 38 39 1 0 0 0
16967 39 40 1 0 0 0
16968 41 48 1 0 0 0
16969 41 42 1 0 0 0
16970 42 43 1 0 0 0
16971 44 47 1 0 0 0
16972 44 46 1 0 0 0
16973 44 45 1 0 0 0
16974 48 49 1 0 0 0
16975 50 55 1 0 0 0
16976 50 65 1 0 0 0
16977 50 51 1 0 0 0
16978 51 54 1 0 0 0
16979 51 53 1 0 0 0
16980 51 52 1 0 0 0
16981 55 56 1 0 0 0
16982 56 61 1 0 0 0
16983 56 57 1 0 0 0
16984 57 60 1 0 0 0
16985 57 59 1 0 0 0
16986 57 58 1 0 0 0
16987 61 63 1 0 0 0
16988 61 62 1 0 0 0
16989 63 65 1 0 0 0
16990 63 64 1 0 0 0
16991 65 66 1 0 0 0
16992 66 67 1 0 0 0
16993 M END
16994 > <CHROM.0>
16995 -52.85527068
16996
16997 > <CHROM.1>
16998 -69.83263799,-37.21635292,-139.88052245,-50.36627509,-69.88117313,-124.30868304
16999 -76.81199959,62.92752464,74.31126230,-164.57612127,77.88692294,171.40789727
17000 -152.81853191,-120.86867085,-132.14125001,-173.37125286,-69.21427831,169.24611358
17001 -78.46618973,-62.22791092,162.73434591,-56.85950189,-0.39297214,-1.24520384
17002 2.15780413,-0.08667897,0.35041789,2.61542256
17003
17004 > <Name>
17005 1NEM.B
17006
17007 > <RI>
17008 3.89357e+07
17009
17010 > <Rbt.Current_Directory>
17011 /tmp/tmpkSNM9f/job_working_directory/000/8/working
17012
17013 > <Rbt.Executable>
17014 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
17015
17016 > <Rbt.Library>
17017 libRbt.so (2013.1, Build901 2013/11/27)
17018
17019 > <Rbt.Parameter_File>
17020 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
17021
17022 > <Rbt.Receptor>
17023 new.prm
17024
17025 > <SCORE>
17026 -15.6308
17027
17028 > <SCORE.INTER>
17029 -30.7113
17030
17031 > <SCORE.INTER.CONST>
17032 1
17033
17034 > <SCORE.INTER.POLAR>
17035 -7.11674
17036
17037 > <SCORE.INTER.REPUL>
17038 1.42866
17039
17040 > <SCORE.INTER.ROT>
17041 9
17042
17043 > <SCORE.INTER.VDW>
17044 -28.0576
17045
17046 > <SCORE.INTER.norm>
17047 -0.73122
17048
17049 > <SCORE.INTRA>
17050 14.9775
17051
17052 > <SCORE.INTRA.DIHEDRAL>
17053 11.8874
17054
17055 > <SCORE.INTRA.DIHEDRAL.0>
17056 22.4324
17057
17058 > <SCORE.INTRA.POLAR>
17059 0.00939617
17060
17061 > <SCORE.INTRA.POLAR.0>
17062 -1.83749
17063
17064 > <SCORE.INTRA.REPUL>
17065 0.0466678
17066
17067 > <SCORE.INTRA.REPUL.0>
17068 0
17069
17070 > <SCORE.INTRA.VDW>
17071 8.76852
17072
17073 > <SCORE.INTRA.VDW.0>
17074 -7.61953
17075
17076 > <SCORE.INTRA.norm>
17077 0.356607
17078
17079 > <SCORE.RESTR>
17080 0
17081
17082 > <SCORE.RESTR.CAVITY>
17083 0
17084
17085 > <SCORE.RESTR.norm>
17086 0
17087
17088 > <SCORE.SYSTEM>
17089 0.10296
17090
17091 > <SCORE.SYSTEM.CONST>
17092 0
17093
17094 > <SCORE.SYSTEM.DIHEDRAL>
17095 0.375677
17096
17097 > <SCORE.SYSTEM.VDW>
17098 -0.0848779
17099
17100 > <SCORE.SYSTEM.norm>
17101 0.00245144
17102
17103 > <SCORE.heavy>
17104 42
17105
17106 > <SCORE.norm>
17107 -0.372162
17108
17109 $$$$
17110 1NEM.B
17111 rDOCK(R) 3D
17112 libRbt.so/2013.1/901 2013/11/27
17113 67 70 0 0 0 0 0 0 0 0999 V2000
17114 1.7942 -1.3294 2.7657 O 0 0 0 0 0 0
17115 2.0518 -1.7766 3.5830 H 0 0 0 0 0 0
17116 2.5765 -1.8326 1.6808 C 0 0 0 0 0 0
17117 2.2085 -1.2061 0.3367 C 0 0 0 0 0 0
17118 0.8344 -1.4312 0.0355 O 0 0 0 0 0 0
17119 2.3299 0.3086 0.2883 C 0 0 0 0 0 0
17120 3.7243 0.6229 0.2777 O 0 0 0 0 0 0
17121 1.5685 0.5666 -0.9984 C 0 0 0 0 0 0
17122 2.2844 0.1099 -2.1508 O 0 0 0 0 0 0
17123 3.1424 0.5543 -2.1947 H 0 0 0 0 0 0
17124 0.3541 -0.3330 -0.7402 C 0 0 0 0 0 0
17125 4.3734 0.5973 1.5168 C 0 0 0 0 0 0
17126 3.7396 1.6451 2.4419 C 0 0 0 0 0 0
17127 3.7286 2.9741 1.7757 N 0 3 0 0 0 0
17128 4.6746 3.3127 1.6851 H 0 0 0 0 0 0
17129 3.3132 2.8883 0.8597 H 0 0 0 0 0 0
17130 3.1900 3.6235 2.3298 H 0 0 0 0 0 0
17131 4.4665 1.6936 3.7897 C 0 0 0 0 0 0
17132 4.1836 0.5121 4.5278 O 0 0 0 0 0 0
17133 4.5707 0.5833 5.4110 H 0 0 0 0 0 0
17134 5.9800 1.8291 3.5971 C 0 0 0 0 0 0
17135 6.2977 3.1093 3.0657 O 0 0 0 0 0 0
17136 7.2437 3.2782 3.1752 H 0 0 0 0 0 0
17137 6.4774 0.7363 2.6551 C 0 0 0 0 0 0
17138 5.7729 0.8190 1.4010 O 0 0 0 0 0 0
17139 7.9649 0.8278 2.3638 C 0 0 0 0 0 0
17140 8.2546 1.7680 1.2584 N 0 3 0 0 0 0
17141 9.1972 1.6214 0.9305 H 0 0 0 0 0 0
17142 7.6071 1.6068 0.5016 H 0 0 0 0 0 0
17143 8.1566 2.7160 1.5895 H 0 0 0 0 0 0
17144 -6.4163 -2.9297 2.5980 C 0 0 0 0 0 0
17145 -3.0042 -1.5200 2.2857 C 0 0 0 0 0 0
17146 -2.1503 -2.7366 2.6347 C 0 0 0 0 0 0
17147 -0.7667 -2.5528 2.1353 N 0 3 0 0 0 0
17148 -0.2881 -3.4415 2.1344 H 0 0 0 0 0 0
17149 -0.7941 -2.1850 1.1965 H 0 0 0 0 0 0
17150 -0.2755 -1.9066 2.7354 H 0 0 0 0 0 0
17151 -2.7477 -3.9925 2.0142 C 0 0 0 0 0 0
17152 -1.9899 -5.1256 2.4096 O 0 0 0 0 0 0
17153 -1.1812 -5.1732 1.8810 H 0 0 0 0 0 0
17154 -4.1978 -4.1461 2.4673 C 0 0 0 0 0 0
17155 -4.7841 -5.2782 1.8378 O 0 0 0 0 0 0
17156 -4.3486 -6.0826 2.1512 H 0 0 0 0 0 0
17157 -6.4872 -2.7384 4.0648 N 0 3 0 0 0 0
17158 -7.4524 -2.7584 4.3605 H 0 0 0 0 0 0
17159 -5.9789 -3.4785 4.5252 H 0 0 0 0 0 0
17160 -6.0795 -1.8485 4.3076 H 0 0 0 0 0 0
17161 -4.9824 -2.8883 2.0991 C 0 0 0 0 0 0
17162 -4.3577 -1.7261 2.6812 O 0 0 0 0 0 0
17163 -3.4637 2.2311 -1.4606 C 0 0 0 0 0 0
17164 -3.5772 3.6560 -1.8481 N 0 3 0 0 0 0
17165 -2.7593 3.9283 -2.3721 H 0 0 0 0 0 0
17166 -4.4002 3.7852 -2.4181 H 0 0 0 0 0 0
17167 -3.6503 4.2254 -1.0185 H 0 0 0 0 0 0
17168 -4.4988 1.8976 -0.3922 C 0 0 0 0 0 0
17169 -4.3922 0.4355 0.0178 C 0 0 0 0 0 0
17170 -5.4037 0.1824 1.0341 N 0 3 0 0 0 0
17171 -5.7407 1.0604 1.3992 H 0 0 0 0 0 0
17172 -6.1717 -0.3291 0.6248 H 0 0 0 0 0 0
17173 -4.9996 -0.3600 1.7824 H 0 0 0 0 0 0
17174 -2.9932 0.1506 0.5590 C 0 0 0 0 0 0
17175 -2.8917 -1.2411 0.9183 O 0 0 0 0 0 0
17176 -1.9246 0.4860 -0.4906 C 0 0 0 0 0 0
17177 -0.6168 0.3061 0.0857 O 0 0 0 0 0 0
17178 -2.0479 1.9295 -0.9718 C 0 0 0 0 0 0
17179 -1.1239 2.1583 -2.0275 O 0 0 0 0 0 0
17180 -1.0429 3.1090 -2.1855 H 0 0 0 0 0 0
17181 1 2 1 0 0 0
17182 1 3 1 0 0 0
17183 3 4 1 0 0 0
17184 4 6 1 0 0 0
17185 4 5 1 0 0 0
17186 5 11 1 0 0 0
17187 6 8 1 0 0 0
17188 6 7 1 0 0 0
17189 7 12 1 0 0 0
17190 8 11 1 0 0 0
17191 8 9 1 0 0 0
17192 9 10 1 0 0 0
17193 11 64 1 0 0 0
17194 12 13 1 0 0 0
17195 12 25 1 0 0 0
17196 13 18 1 0 0 0
17197 13 14 1 0 0 0
17198 14 17 1 0 0 0
17199 14 16 1 0 0 0
17200 14 15 1 0 0 0
17201 18 21 1 0 0 0
17202 18 19 1 0 0 0
17203 19 20 1 0 0 0
17204 21 24 1 0 0 0
17205 21 22 1 0 0 0
17206 22 23 1 0 0 0
17207 24 26 1 0 0 0
17208 24 25 1 0 0 0
17209 26 27 1 0 0 0
17210 27 30 1 0 0 0
17211 27 29 1 0 0 0
17212 27 28 1 0 0 0
17213 31 48 1 0 0 0
17214 31 44 1 0 0 0
17215 32 33 1 0 0 0
17216 32 49 1 0 0 0
17217 32 62 1 0 0 0
17218 33 38 1 0 0 0
17219 33 34 1 0 0 0
17220 34 37 1 0 0 0
17221 34 36 1 0 0 0
17222 34 35 1 0 0 0
17223 38 41 1 0 0 0
17224 38 39 1 0 0 0
17225 39 40 1 0 0 0
17226 41 48 1 0 0 0
17227 41 42 1 0 0 0
17228 42 43 1 0 0 0
17229 44 47 1 0 0 0
17230 44 46 1 0 0 0
17231 44 45 1 0 0 0
17232 48 49 1 0 0 0
17233 50 55 1 0 0 0
17234 50 65 1 0 0 0
17235 50 51 1 0 0 0
17236 51 54 1 0 0 0
17237 51 53 1 0 0 0
17238 51 52 1 0 0 0
17239 55 56 1 0 0 0
17240 56 61 1 0 0 0
17241 56 57 1 0 0 0
17242 57 60 1 0 0 0
17243 57 59 1 0 0 0
17244 57 58 1 0 0 0
17245 61 63 1 0 0 0
17246 61 62 1 0 0 0
17247 63 65 1 0 0 0
17248 63 64 1 0 0 0
17249 65 66 1 0 0 0
17250 66 67 1 0 0 0
17251 M END
17252 > <CHROM.0>
17253 -172.80630573
17254
17255 > <CHROM.1>
17256 178.43457850,-58.45335410,-80.54328609,-61.58400471,-58.63174457,-125.59958538
17257 -68.35305533,-174.43387228,164.48767972,-84.79833045,-164.91885728,73.19098063
17258 179.20759023,-148.03132519,-164.21629861,-78.53516798,65.96079010,165.98186434
17259 -15.70413669,-101.27746681,137.67752857,71.64007291,0.11910107,-0.26783233
17260 1.26160243,-0.21677503,0.22657673,2.48737216
17261
17262 > <Name>
17263 1NEM.B
17264
17265 > <RI>
17266 3.89357e+07
17267
17268 > <Rbt.Current_Directory>
17269 /tmp/tmpkSNM9f/job_working_directory/000/8/working
17270
17271 > <Rbt.Executable>
17272 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
17273
17274 > <Rbt.Library>
17275 libRbt.so (2013.1, Build901 2013/11/27)
17276
17277 > <Rbt.Parameter_File>
17278 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
17279
17280 > <Rbt.Receptor>
17281 new.prm
17282
17283 > <SCORE>
17284 -15.5574
17285
17286 > <SCORE.INTER>
17287 -20.4514
17288
17289 > <SCORE.INTER.CONST>
17290 1
17291
17292 > <SCORE.INTER.POLAR>
17293 -5.05319
17294
17295 > <SCORE.INTER.REPUL>
17296 1.42962
17297
17298 > <SCORE.INTER.ROT>
17299 9
17300
17301 > <SCORE.INTER.VDW>
17302 -24.8186
17303
17304 > <SCORE.INTER.norm>
17305 -0.486938
17306
17307 > <SCORE.INTRA>
17308 5.00094
17309
17310 > <SCORE.INTRA.DIHEDRAL>
17311 13.4402
17312
17313 > <SCORE.INTRA.DIHEDRAL.0>
17314 22.4324
17315
17316 > <SCORE.INTRA.POLAR>
17317 -1.24074
17318
17319 > <SCORE.INTRA.POLAR.0>
17320 -1.83749
17321
17322 > <SCORE.INTRA.REPUL>
17323 0.0338184
17324
17325 > <SCORE.INTRA.REPUL.0>
17326 0
17327
17328 > <SCORE.INTRA.VDW>
17329 2.33024
17330
17331 > <SCORE.INTRA.VDW.0>
17332 -7.61953
17333
17334 > <SCORE.INTRA.norm>
17335 0.11907
17336
17337 > <SCORE.RESTR>
17338 0.018129
17339
17340 > <SCORE.RESTR.CAVITY>
17341 0.018129
17342
17343 > <SCORE.RESTR.norm>
17344 0.000431643
17345
17346 > <SCORE.SYSTEM>
17347 -0.12511
17348
17349 > <SCORE.SYSTEM.CONST>
17350 0
17351
17352 > <SCORE.SYSTEM.DIHEDRAL>
17353 0.378933
17354
17355 > <SCORE.SYSTEM.VDW>
17356 -0.314576
17357
17358 > <SCORE.SYSTEM.norm>
17359 -0.0029788
17360
17361 > <SCORE.heavy>
17362 42
17363
17364 > <SCORE.norm>
17365 -0.370415
17366
17367 $$$$
17368 1NEM.B
17369 rDOCK(R) 3D
17370 libRbt.so/2013.1/901 2013/11/27
17371 67 70 0 0 0 0 0 0 0 0999 V2000
17372 4.4147 2.9055 -1.2640 O 0 0 0 0 0 0
17373 3.7364 2.6250 -1.8931 H 0 0 0 0 0 0
17374 4.0834 2.4228 0.0396 C 0 0 0 0 0 0
17375 2.7387 2.9423 0.5461 C 0 0 0 0 0 0
17376 1.7348 2.8006 -0.4546 O 0 0 0 0 0 0
17377 2.1641 2.1722 1.7244 C 0 0 0 0 0 0
17378 2.9492 2.5039 2.8720 O 0 0 0 0 0 0
17379 0.7475 2.7145 1.6941 C 0 0 0 0 0 0
17380 0.6857 4.0873 2.0951 O 0 0 0 0 0 0
17381 1.2864 4.2335 2.8389 H 0 0 0 0 0 0
17382 0.4781 2.5910 0.1898 C 0 0 0 0 0 0
17383 4.1897 1.8658 2.9781 C 0 0 0 0 0 0
17384 3.9692 0.3588 3.1664 C 0 0 0 0 0 0
17385 3.0483 0.1164 4.3081 N 0 3 0 0 0 0
17386 2.8858 -0.8746 4.4045 H 0 0 0 0 0 0
17387 3.4626 0.4732 5.1566 H 0 0 0 0 0 0
17388 2.1714 0.5866 4.1383 H 0 0 0 0 0 0
17389 5.3047 -0.3688 3.3521 C 0 0 0 0 0 0
17390 6.0189 -0.3774 2.1231 O 0 0 0 0 0 0
17391 5.5264 -0.8900 1.4676 H 0 0 0 0 0 0
17392 6.1542 0.3028 4.4354 C 0 0 0 0 0 0
17393 5.5595 0.1193 5.7140 O 0 0 0 0 0 0
17394 5.5905 -0.8176 5.9525 H 0 0 0 0 0 0
17395 6.2882 1.7925 4.1325 C 0 0 0 0 0 0
17396 4.9797 2.3882 4.0384 O 0 0 0 0 0 0
17397 7.0732 2.5504 5.1886 C 0 0 0 0 0 0
17398 6.3554 2.5986 6.4818 N 0 3 0 0 0 0
17399 5.6438 3.3126 6.4450 H 0 0 0 0 0 0
17400 5.9244 1.7041 6.6606 H 0 0 0 0 0 0
17401 7.0086 2.8117 7.2206 H 0 0 0 0 0 0
17402 2.4791 -1.7690 0.3691 C 0 0 0 0 0 0
17403 -1.2184 -1.5322 0.3731 C 0 0 0 0 0 0
17404 -1.6015 -2.9209 0.8786 C 0 0 0 0 0 0
17405 -2.9895 -2.9128 1.3991 N 0 3 0 0 0 0
17406 -3.5886 -2.4208 0.7526 H 0 0 0 0 0 0
17407 -3.3151 -3.8616 1.5034 H 0 0 0 0 0 0
17408 -3.0098 -2.4497 2.2958 H 0 0 0 0 0 0
17409 -0.6505 -3.3574 1.9851 C 0 0 0 0 0 0
17410 -0.9687 -4.6793 2.3924 O 0 0 0 0 0 0
17411 -0.9392 -5.2688 1.6261 H 0 0 0 0 0 0
17412 0.7879 -3.2963 1.4763 C 0 0 0 0 0 0
17413 1.6867 -3.6357 2.5244 O 0 0 0 0 0 0
17414 1.5992 -2.9956 3.2438 H 0 0 0 0 0 0
17415 2.7459 -0.3963 -0.1182 N 0 3 0 0 0 0
17416 3.3708 -0.4359 -0.9102 H 0 0 0 0 0 0
17417 1.8777 0.0364 -0.3958 H 0 0 0 0 0 0
17418 3.1712 0.1450 0.6188 H 0 0 0 0 0 0
17419 1.0911 -1.8857 0.9745 C 0 0 0 0 0 0
17420 0.1438 -1.5078 -0.0451 O 0 0 0 0 0 0
17421 -3.4150 2.2399 -1.1564 C 0 0 0 0 0 0
17422 -3.9658 3.5210 -1.6552 N 0 3 0 0 0 0
17423 -3.6034 4.2817 -1.1005 H 0 0 0 0 0 0
17424 -3.6969 3.6501 -2.6195 H 0 0 0 0 0 0
17425 -4.9721 3.5040 -1.5863 H 0 0 0 0 0 0
17426 -4.0741 1.8696 0.1675 C 0 0 0 0 0 0
17427 -3.5156 0.5549 0.6937 C 0 0 0 0 0 0
17428 -4.1841 0.2586 1.9529 N 0 3 0 0 0 0
17429 -5.1518 0.0356 1.7756 H 0 0 0 0 0 0
17430 -3.7330 -0.5280 2.3965 H 0 0 0 0 0 0
17431 -4.1298 1.0628 2.5593 H 0 0 0 0 0 0
17432 -2.0068 0.6769 0.8936 C 0 0 0 0 0 0
17433 -1.4819 -0.5797 1.3647 O 0 0 0 0 0 0
17434 -1.3125 1.0593 -0.4209 C 0 0 0 0 0 0
17435 0.0914 1.2681 -0.1757 O 0 0 0 0 0 0
17436 -1.8976 2.3407 -1.0093 C 0 0 0 0 0 0
17437 -1.3141 2.5880 -2.2817 O 0 0 0 0 0 0
17438 -1.6439 3.4276 -2.6306 H 0 0 0 0 0 0
17439 1 2 1 0 0 0
17440 1 3 1 0 0 0
17441 3 4 1 0 0 0
17442 4 6 1 0 0 0
17443 4 5 1 0 0 0
17444 5 11 1 0 0 0
17445 6 8 1 0 0 0
17446 6 7 1 0 0 0
17447 7 12 1 0 0 0
17448 8 11 1 0 0 0
17449 8 9 1 0 0 0
17450 9 10 1 0 0 0
17451 11 64 1 0 0 0
17452 12 13 1 0 0 0
17453 12 25 1 0 0 0
17454 13 18 1 0 0 0
17455 13 14 1 0 0 0
17456 14 17 1 0 0 0
17457 14 16 1 0 0 0
17458 14 15 1 0 0 0
17459 18 21 1 0 0 0
17460 18 19 1 0 0 0
17461 19 20 1 0 0 0
17462 21 24 1 0 0 0
17463 21 22 1 0 0 0
17464 22 23 1 0 0 0
17465 24 26 1 0 0 0
17466 24 25 1 0 0 0
17467 26 27 1 0 0 0
17468 27 30 1 0 0 0
17469 27 29 1 0 0 0
17470 27 28 1 0 0 0
17471 31 48 1 0 0 0
17472 31 44 1 0 0 0
17473 32 33 1 0 0 0
17474 32 49 1 0 0 0
17475 32 62 1 0 0 0
17476 33 38 1 0 0 0
17477 33 34 1 0 0 0
17478 34 37 1 0 0 0
17479 34 36 1 0 0 0
17480 34 35 1 0 0 0
17481 38 41 1 0 0 0
17482 38 39 1 0 0 0
17483 39 40 1 0 0 0
17484 41 48 1 0 0 0
17485 41 42 1 0 0 0
17486 42 43 1 0 0 0
17487 44 47 1 0 0 0
17488 44 46 1 0 0 0
17489 44 45 1 0 0 0
17490 48 49 1 0 0 0
17491 50 55 1 0 0 0
17492 50 65 1 0 0 0
17493 50 51 1 0 0 0
17494 51 54 1 0 0 0
17495 51 53 1 0 0 0
17496 51 52 1 0 0 0
17497 55 56 1 0 0 0
17498 56 61 1 0 0 0
17499 56 57 1 0 0 0
17500 57 60 1 0 0 0
17501 57 59 1 0 0 0
17502 57 58 1 0 0 0
17503 61 63 1 0 0 0
17504 61 62 1 0 0 0
17505 63 65 1 0 0 0
17506 63 64 1 0 0 0
17507 65 66 1 0 0 0
17508 66 67 1 0 0 0
17509 M END
17510 > <CHROM.0>
17511 -58.83554536
17512
17513 > <CHROM.1>
17514 -60.02478193,47.42901295,-78.09490347,-65.28873342,-40.16057486,-142.55450139
17515 178.14832064,-64.20144516,66.79455524,-67.11825885,-79.37155621,179.60295440
17516 -149.15244644,-141.49118033,45.31273856,56.22472868,-61.71780050,73.40809665
17517 68.83988822,82.95518128,-89.17494679,61.26343761,1.27925825,0.58116097,1.54206617
17518 -0.04408467,-0.46591815,-0.35112684
17519
17520 > <Name>
17521 1NEM.B
17522
17523 > <RI>
17524 3.89357e+07
17525
17526 > <Rbt.Current_Directory>
17527 /tmp/tmpkSNM9f/job_working_directory/000/8/working
17528
17529 > <Rbt.Executable>
17530 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
17531
17532 > <Rbt.Library>
17533 libRbt.so (2013.1, Build901 2013/11/27)
17534
17535 > <Rbt.Parameter_File>
17536 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
17537
17538 > <Rbt.Receptor>
17539 new.prm
17540
17541 > <SCORE>
17542 -14.9663
17543
17544 > <SCORE.INTER>
17545 -18.0635
17546
17547 > <SCORE.INTER.CONST>
17548 1
17549
17550 > <SCORE.INTER.POLAR>
17551 -4.44423
17552
17553 > <SCORE.INTER.REPUL>
17554 0.319441
17555
17556 > <SCORE.INTER.ROT>
17557 9
17558
17559 > <SCORE.INTER.VDW>
17560 -18.9504
17561
17562 > <SCORE.INTER.norm>
17563 -0.430084
17564
17565 > <SCORE.INTRA>
17566 3.08699
17567
17568 > <SCORE.INTRA.DIHEDRAL>
17569 2.31048
17570
17571 > <SCORE.INTRA.DIHEDRAL.0>
17572 22.4324
17573
17574 > <SCORE.INTRA.POLAR>
17575 -0.580869
17576
17577 > <SCORE.INTRA.POLAR.0>
17578 -1.83749
17579
17580 > <SCORE.INTRA.REPUL>
17581 0
17582
17583 > <SCORE.INTRA.REPUL.0>
17584 0
17585
17586 > <SCORE.INTRA.VDW>
17587 3.9067
17588
17589 > <SCORE.INTRA.VDW.0>
17590 -7.61953
17591
17592 > <SCORE.INTRA.norm>
17593 0.0734997
17594
17595 > <SCORE.RESTR>
17596 0.0948674
17597
17598 > <SCORE.RESTR.CAVITY>
17599 0.0948674
17600
17601 > <SCORE.RESTR.norm>
17602 0.00225875
17603
17604 > <SCORE.SYSTEM>
17605 -0.084651
17606
17607 > <SCORE.SYSTEM.CONST>
17608 0
17609
17610 > <SCORE.SYSTEM.DIHEDRAL>
17611 0.142543
17612
17613 > <SCORE.SYSTEM.VDW>
17614 -0.155923
17615
17616 > <SCORE.SYSTEM.norm>
17617 -0.0020155
17618
17619 > <SCORE.heavy>
17620 42
17621
17622 > <SCORE.norm>
17623 -0.356341
17624
17625 $$$$
17626 1NEM.B
17627 rDOCK(R) 3D
17628 libRbt.so/2013.1/901 2013/11/27
17629 67 70 0 0 0 0 0 0 0 0999 V2000
17630 -0.7005 1.3904 -0.5720 O 0 0 0 0 0 0
17631 -1.0558 1.2098 0.3086 H 0 0 0 0 0 0
17632 -0.3203 0.1610 -1.1933 C 0 0 0 0 0 0
17633 0.7336 -0.6097 -0.3995 C 0 0 0 0 0 0
17634 1.8636 0.2149 -0.1300 O 0 0 0 0 0 0
17635 0.2880 -1.0500 0.9858 C 0 0 0 0 0 0
17636 -0.6477 -2.1166 0.8120 O 0 0 0 0 0 0
17637 1.6406 -1.4239 1.5624 C 0 0 0 0 0 0
17638 2.1755 -2.6080 0.9616 O 0 0 0 0 0 0
17639 1.7122 -3.3831 1.3081 H 0 0 0 0 0 0
17640 2.4391 -0.1954 1.1106 C 0 0 0 0 0 0
17641 -1.9683 -1.8480 1.1874 C 0 0 0 0 0 0
17642 -2.0754 -1.8781 2.7181 C 0 0 0 0 0 0
17643 -1.5303 -3.1578 3.2428 N 0 3 0 0 0 0
17644 -1.1596 -3.0106 4.1695 H 0 0 0 0 0 0
17645 -2.2667 -3.8471 3.2809 H 0 0 0 0 0 0
17646 -0.7947 -3.4847 2.6338 H 0 0 0 0 0 0
17647 -3.5225 -1.6524 3.1681 C 0 0 0 0 0 0
17648 -3.8939 -0.3024 2.9230 O 0 0 0 0 0 0
17649 -3.9752 -0.1583 1.9703 H 0 0 0 0 0 0
17650 -4.4832 -2.5914 2.4320 C 0 0 0 0 0 0
17651 -4.2723 -3.9360 2.8441 O 0 0 0 0 0 0
17652 -4.8849 -4.5175 2.3728 H 0 0 0 0 0 0
17653 -4.2680 -2.4684 0.9262 C 0 0 0 0 0 0
17654 -2.8933 -2.7584 0.6071 O 0 0 0 0 0 0
17655 -5.1451 -3.4076 0.1171 C 0 0 0 0 0 0
17656 -5.6021 -2.7860 -1.1457 N 0 3 0 0 0 0
17657 -4.8114 -2.6436 -1.7558 H 0 0 0 0 0 0
17658 -6.2693 -3.3934 -1.5972 H 0 0 0 0 0 0
17659 -6.0369 -1.8980 -0.9447 H 0 0 0 0 0 0
17660 7.5145 -1.0197 5.3033 C 0 0 0 0 0 0
17661 4.3121 0.2176 3.9101 C 0 0 0 0 0 0
17662 3.4404 0.2528 5.1630 C 0 0 0 0 0 0
17663 2.2718 1.1396 4.9503 N 0 3 0 0 0 0
17664 1.8041 0.8809 4.0940 H 0 0 0 0 0 0
17665 1.6323 1.0446 5.7245 H 0 0 0 0 0 0
17666 2.5835 2.0977 4.8873 H 0 0 0 0 0 0
17667 4.2484 0.7592 6.3503 C 0 0 0 0 0 0
17668 3.4505 0.7138 7.5233 O 0 0 0 0 0 0
17669 3.9609 1.0481 8.2738 H 0 0 0 0 0 0
17670 5.4934 -0.1070 6.5280 C 0 0 0 0 0 0
17671 6.2887 0.4013 7.5913 O 0 0 0 0 0 0
17672 6.3540 1.3629 7.5137 H 0 0 0 0 0 0
17673 8.4678 -0.5796 6.3476 N 0 3 0 0 0 0
17674 9.1705 -1.2917 6.4834 H 0 0 0 0 0 0
17675 8.9107 0.2794 6.0578 H 0 0 0 0 0 0
17676 7.9718 -0.4274 7.2125 H 0 0 0 0 0 0
17677 6.3035 -0.1059 5.2330 C 0 0 0 0 0 0
17678 5.4851 -0.5598 4.1358 O 0 0 0 0 0 0
17679 3.8681 3.5759 -0.1342 C 0 0 0 0 0 0
17680 3.7693 3.8556 -1.5852 N 0 3 0 0 0 0
17681 4.4806 4.5208 -1.8487 H 0 0 0 0 0 0
17682 3.9015 2.9992 -2.1028 H 0 0 0 0 0 0
17683 2.8587 4.2368 -1.7931 H 0 0 0 0 0 0
17684 5.3090 3.2423 0.2352 C 0 0 0 0 0 0
17685 5.4253 2.9500 1.7247 C 0 0 0 0 0 0
17686 6.8192 2.6418 2.0111 N 0 3 0 0 0 0
17687 7.3848 3.4615 1.8507 H 0 0 0 0 0 0
17688 6.9092 2.3538 2.9744 H 0 0 0 0 0 0
17689 7.1292 1.8958 1.4071 H 0 0 0 0 0 0
17690 4.5211 1.7762 2.0937 C 0 0 0 0 0 0
17691 4.6154 1.5243 3.5093 O 0 0 0 0 0 0
17692 3.0616 2.0763 1.7248 C 0 0 0 0 0 0
17693 2.2541 0.9130 1.9884 O 0 0 0 0 0 0
17694 2.9218 2.4391 0.2485 C 0 0 0 0 0 0
17695 1.5812 2.8284 -0.0195 O 0 0 0 0 0 0
17696 1.4417 2.8692 -0.9756 H 0 0 0 0 0 0
17697 1 2 1 0 0 0
17698 1 3 1 0 0 0
17699 3 4 1 0 0 0
17700 4 6 1 0 0 0
17701 4 5 1 0 0 0
17702 5 11 1 0 0 0
17703 6 8 1 0 0 0
17704 6 7 1 0 0 0
17705 7 12 1 0 0 0
17706 8 11 1 0 0 0
17707 8 9 1 0 0 0
17708 9 10 1 0 0 0
17709 11 64 1 0 0 0
17710 12 13 1 0 0 0
17711 12 25 1 0 0 0
17712 13 18 1 0 0 0
17713 13 14 1 0 0 0
17714 14 17 1 0 0 0
17715 14 16 1 0 0 0
17716 14 15 1 0 0 0
17717 18 21 1 0 0 0
17718 18 19 1 0 0 0
17719 19 20 1 0 0 0
17720 21 24 1 0 0 0
17721 21 22 1 0 0 0
17722 22 23 1 0 0 0
17723 24 26 1 0 0 0
17724 24 25 1 0 0 0
17725 26 27 1 0 0 0
17726 27 30 1 0 0 0
17727 27 29 1 0 0 0
17728 27 28 1 0 0 0
17729 31 48 1 0 0 0
17730 31 44 1 0 0 0
17731 32 33 1 0 0 0
17732 32 49 1 0 0 0
17733 32 62 1 0 0 0
17734 33 38 1 0 0 0
17735 33 34 1 0 0 0
17736 34 37 1 0 0 0
17737 34 36 1 0 0 0
17738 34 35 1 0 0 0
17739 38 41 1 0 0 0
17740 38 39 1 0 0 0
17741 39 40 1 0 0 0
17742 41 48 1 0 0 0
17743 41 42 1 0 0 0
17744 42 43 1 0 0 0
17745 44 47 1 0 0 0
17746 44 46 1 0 0 0
17747 44 45 1 0 0 0
17748 48 49 1 0 0 0
17749 50 55 1 0 0 0
17750 50 65 1 0 0 0
17751 50 51 1 0 0 0
17752 51 54 1 0 0 0
17753 51 53 1 0 0 0
17754 51 52 1 0 0 0
17755 55 56 1 0 0 0
17756 56 61 1 0 0 0
17757 56 57 1 0 0 0
17758 57 60 1 0 0 0
17759 57 59 1 0 0 0
17760 57 58 1 0 0 0
17761 61 63 1 0 0 0
17762 61 62 1 0 0 0
17763 63 65 1 0 0 0
17764 63 64 1 0 0 0
17765 65 66 1 0 0 0
17766 66 67 1 0 0 0
17767 M END
17768 > <CHROM.0>
17769 -176.02472492
17770
17771 > <CHROM.1>
17772 -59.17975238,-53.86295613,-112.96988538,-75.86857329,-75.44898115,-71.15504160
17773 150.82861894,70.24751133,179.95616369,143.47959020,66.97085896,-62.47964528
17774 169.84256974,-136.82582419,51.29466352,-179.16678808,-44.55556859,-49.72188856
17775 65.58526196,-155.03148870,-71.11410108,70.21354128,1.63655724,-0.10269155
17776 2.31795444,-3.01827054,0.45480303,2.08343198
17777
17778 > <Name>
17779 1NEM.B
17780
17781 > <RI>
17782 3.89357e+07
17783
17784 > <Rbt.Current_Directory>
17785 /tmp/tmpkSNM9f/job_working_directory/000/8/working
17786
17787 > <Rbt.Executable>
17788 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
17789
17790 > <Rbt.Library>
17791 libRbt.so (2013.1, Build901 2013/11/27)
17792
17793 > <Rbt.Parameter_File>
17794 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
17795
17796 > <Rbt.Receptor>
17797 new.prm
17798
17799 > <SCORE>
17800 -14.8633
17801
17802 > <SCORE.INTER>
17803 -20.1151
17804
17805 > <SCORE.INTER.CONST>
17806 1
17807
17808 > <SCORE.INTER.POLAR>
17809 -4.77718
17810
17811 > <SCORE.INTER.REPUL>
17812 1.05485
17813
17814 > <SCORE.INTER.ROT>
17815 9
17816
17817 > <SCORE.INTER.VDW>
17818 -23.5469
17819
17820 > <SCORE.INTER.norm>
17821 -0.478931
17822
17823 > <SCORE.INTRA>
17824 5.13744
17825
17826 > <SCORE.INTRA.DIHEDRAL>
17827 5.10454
17828
17829 > <SCORE.INTRA.DIHEDRAL.0>
17830 22.4324
17831
17832 > <SCORE.INTRA.POLAR>
17833 -0.618063
17834
17835 > <SCORE.INTRA.POLAR.0>
17836 -1.83749
17837
17838 > <SCORE.INTRA.REPUL>
17839 0
17840
17841 > <SCORE.INTRA.REPUL.0>
17842 0
17843
17844 > <SCORE.INTRA.VDW>
17845 4.68659
17846
17847 > <SCORE.INTRA.VDW.0>
17848 -7.61953
17849
17850 > <SCORE.INTRA.norm>
17851 0.12232
17852
17853 > <SCORE.RESTR>
17854 0.305338
17855
17856 > <SCORE.RESTR.CAVITY>
17857 0.305338
17858
17859 > <SCORE.RESTR.norm>
17860 0.00726996
17861
17862 > <SCORE.SYSTEM>
17863 -0.190983
17864
17865 > <SCORE.SYSTEM.CONST>
17866 0
17867
17868 > <SCORE.SYSTEM.DIHEDRAL>
17869 0.210872
17870
17871 > <SCORE.SYSTEM.VDW>
17872 -0.296419
17873
17874 > <SCORE.SYSTEM.norm>
17875 -0.00454721
17876
17877 > <SCORE.heavy>
17878 42
17879
17880 > <SCORE.norm>
17881 -0.353888
17882
17883 $$$$
17884 1NEM.B
17885 rDOCK(R) 3D
17886 libRbt.so/2013.1/901 2013/11/27
17887 67 70 0 0 0 0 0 0 0 0999 V2000
17888 5.3520 -0.4095 -0.1974 O 0 0 0 0 0 0
17889 5.0364 -0.4740 -1.1088 H 0 0 0 0 0 0
17890 4.2356 -0.4200 0.6947 C 0 0 0 0 0 0
17891 3.2393 0.7054 0.4196 C 0 0 0 0 0 0
17892 2.4670 0.4212 -0.7433 O 0 0 0 0 0 0
17893 2.1844 0.8964 1.4976 C 0 0 0 0 0 0
17894 2.8342 1.4800 2.6292 O 0 0 0 0 0 0
17895 1.2241 1.7891 0.7342 C 0 0 0 0 0 0
17896 1.7600 3.0986 0.5173 O 0 0 0 0 0 0
17897 2.5908 3.0300 0.0266 H 0 0 0 0 0 0
17898 1.1768 1.0121 -0.5867 C 0 0 0 0 0 0
17899 3.8836 0.7425 3.1880 C 0 0 0 0 0 0
17900 3.3151 -0.2539 4.2075 C 0 0 0 0 0 0
17901 2.4628 0.4578 5.1961 N 0 3 0 0 0 0
17902 2.3287 -0.1271 6.0072 H 0 0 0 0 0 0
17903 2.9138 1.3174 5.4725 H 0 0 0 0 0 0
17904 1.5675 0.6664 4.7795 H 0 0 0 0 0 0
17905 4.4408 -1.0372 4.8906 C 0 0 0 0 0 0
17906 5.0243 -1.9422 3.9627 O 0 0 0 0 0 0
17907 5.7484 -2.4198 4.3900 H 0 0 0 0 0 0
17908 5.5182 -0.0947 5.4360 C 0 0 0 0 0 0
17909 5.0069 0.6616 6.5263 O 0 0 0 0 0 0
17910 4.6061 0.0645 7.1732 H 0 0 0 0 0 0
17911 5.9891 0.8425 4.3276 C 0 0 0 0 0 0
17912 4.8647 1.5712 3.7978 O 0 0 0 0 0 0
17913 7.0231 1.8515 4.7953 C 0 0 0 0 0 0
17914 8.2720 1.1957 5.2426 N 0 3 0 0 0 0
17915 8.7627 0.8257 4.4427 H 0 0 0 0 0 0
17916 8.8566 1.8707 5.7123 H 0 0 0 0 0 0
17917 8.0478 0.4444 5.8776 H 0 0 0 0 0 0
17918 -3.4239 -3.6077 4.1880 C 0 0 0 0 0 0
17919 -1.0088 -1.9247 1.9381 C 0 0 0 0 0 0
17920 -0.1161 -3.0961 1.5359 C 0 0 0 0 0 0
17921 0.6296 -2.7711 0.2966 N 0 3 0 0 0 0
17922 0.9874 -3.6211 -0.1138 H 0 0 0 0 0 0
17923 0.0118 -2.3161 -0.3580 H 0 0 0 0 0 0
17924 1.3979 -2.1549 0.5180 H 0 0 0 0 0 0
17925 -0.9590 -4.3432 1.3049 C 0 0 0 0 0 0
17926 -0.1115 -5.4423 1.0080 O 0 0 0 0 0 0
17927 -0.5703 -6.0520 0.4135 H 0 0 0 0 0 0
17928 -1.7857 -4.6397 2.5541 C 0 0 0 0 0 0
17929 -2.6271 -5.7621 2.3223 O 0 0 0 0 0 0
17930 -2.9345 -6.1146 3.1686 H 0 0 0 0 0 0
17931 -4.4556 -2.5581 4.3520 N 0 3 0 0 0 0
17932 -4.8120 -2.5812 5.2964 H 0 0 0 0 0 0
17933 -4.0473 -1.6539 4.1684 H 0 0 0 0 0 0
17934 -5.2101 -2.7246 3.7038 H 0 0 0 0 0 0
17935 -2.6377 -3.4206 2.9021 C 0 0 0 0 0 0
17936 -1.7973 -2.2616 3.0764 O 0 0 0 0 0 0
17937 -2.7163 2.1461 -1.0599 C 0 0 0 0 0 0
17938 -2.8089 3.6017 -1.3165 N 0 3 0 0 0 0
17939 -2.4585 3.8034 -2.2409 H 0 0 0 0 0 0
17940 -3.7728 3.8944 -1.2511 H 0 0 0 0 0 0
17941 -2.2594 4.0995 -0.6324 H 0 0 0 0 0 0
17942 -3.4261 1.8007 0.2443 C 0 0 0 0 0 0
17943 -3.3370 0.3067 0.5223 C 0 0 0 0 0 0
17944 -4.0320 0.0439 1.7745 N 0 3 0 0 0 0
17945 -3.6232 0.6010 2.5094 H 0 0 0 0 0 0
17946 -5.0078 0.2821 1.6744 H 0 0 0 0 0 0
17947 -3.9471 -0.9340 2.0069 H 0 0 0 0 0 0
17948 -1.8726 -0.1162 0.6131 C 0 0 0 0 0 0
17949 -1.7967 -1.5358 0.8481 O 0 0 0 0 0 0
17950 -1.1254 0.2272 -0.6831 C 0 0 0 0 0 0
17951 0.2713 -0.0878 -0.5262 O 0 0 0 0 0 0
17952 -1.2526 1.7096 -1.0251 C 0 0 0 0 0 0
17953 -0.6544 1.9574 -2.2906 O 0 0 0 0 0 0
17954 -0.5749 2.9113 -2.4290 H 0 0 0 0 0 0
17955 1 2 1 0 0 0
17956 1 3 1 0 0 0
17957 3 4 1 0 0 0
17958 4 6 1 0 0 0
17959 4 5 1 0 0 0
17960 5 11 1 0 0 0
17961 6 8 1 0 0 0
17962 6 7 1 0 0 0
17963 7 12 1 0 0 0
17964 8 11 1 0 0 0
17965 8 9 1 0 0 0
17966 9 10 1 0 0 0
17967 11 64 1 0 0 0
17968 12 13 1 0 0 0
17969 12 25 1 0 0 0
17970 13 18 1 0 0 0
17971 13 14 1 0 0 0
17972 14 17 1 0 0 0
17973 14 16 1 0 0 0
17974 14 15 1 0 0 0
17975 18 21 1 0 0 0
17976 18 19 1 0 0 0
17977 19 20 1 0 0 0
17978 21 24 1 0 0 0
17979 21 22 1 0 0 0
17980 22 23 1 0 0 0
17981 24 26 1 0 0 0
17982 24 25 1 0 0 0
17983 26 27 1 0 0 0
17984 27 30 1 0 0 0
17985 27 29 1 0 0 0
17986 27 28 1 0 0 0
17987 31 48 1 0 0 0
17988 31 44 1 0 0 0
17989 32 33 1 0 0 0
17990 32 49 1 0 0 0
17991 32 62 1 0 0 0
17992 33 38 1 0 0 0
17993 33 34 1 0 0 0
17994 34 37 1 0 0 0
17995 34 36 1 0 0 0
17996 34 35 1 0 0 0
17997 38 41 1 0 0 0
17998 38 39 1 0 0 0
17999 39 40 1 0 0 0
18000 41 48 1 0 0 0
18001 41 42 1 0 0 0
18002 42 43 1 0 0 0
18003 44 47 1 0 0 0
18004 44 46 1 0 0 0
18005 44 45 1 0 0 0
18006 48 49 1 0 0 0
18007 50 55 1 0 0 0
18008 50 65 1 0 0 0
18009 50 51 1 0 0 0
18010 51 54 1 0 0 0
18011 51 53 1 0 0 0
18012 51 52 1 0 0 0
18013 55 56 1 0 0 0
18014 56 61 1 0 0 0
18015 56 57 1 0 0 0
18016 57 60 1 0 0 0
18017 57 59 1 0 0 0
18018 57 58 1 0 0 0
18019 61 63 1 0 0 0
18020 61 62 1 0 0 0
18021 63 65 1 0 0 0
18022 63 64 1 0 0 0
18023 65 66 1 0 0 0
18024 66 67 1 0 0 0
18025 M END
18026 > <CHROM.0>
18027 -59.76589421
18028
18029 > <CHROM.1>
18030 -57.68337971,74.98452531,-59.49517792,-86.38636555,58.50483354,-165.93868834
18031 -162.64489981,178.63275214,51.61893654,63.63621925,71.24939602,-167.50663039
18032 -167.17327182,-134.78531495,-162.82076561,-148.84799220,162.48917788,-171.75404961
18033 -57.11029322,-127.62411917,-116.00467220,69.06557965,0.95115049,-0.41311868
18034 1.89690753,-0.02952069,-0.41681882,-0.66885998
18035
18036 > <Name>
18037 1NEM.B
18038
18039 > <RI>
18040 3.89357e+07
18041
18042 > <Rbt.Current_Directory>
18043 /tmp/tmpkSNM9f/job_working_directory/000/8/working
18044
18045 > <Rbt.Executable>
18046 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
18047
18048 > <Rbt.Library>
18049 libRbt.so (2013.1, Build901 2013/11/27)
18050
18051 > <Rbt.Parameter_File>
18052 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
18053
18054 > <Rbt.Receptor>
18055 new.prm
18056
18057 > <SCORE>
18058 -14.6037
18059
18060 > <SCORE.INTER>
18061 -33.83
18062
18063 > <SCORE.INTER.CONST>
18064 1
18065
18066 > <SCORE.INTER.POLAR>
18067 -5.8116
18068
18069 > <SCORE.INTER.REPUL>
18070 0.630624
18071
18072 > <SCORE.INTER.ROT>
18073 9
18074
18075 > <SCORE.INTER.VDW>
18076 -31.6237
18077
18078 > <SCORE.INTER.norm>
18079 -0.805476
18080
18081 > <SCORE.INTRA>
18082 19.3234
18083
18084 > <SCORE.INTRA.DIHEDRAL>
18085 12.1286
18086
18087 > <SCORE.INTRA.DIHEDRAL.0>
18088 22.4324
18089
18090 > <SCORE.INTRA.POLAR>
18091 1.51466
18092
18093 > <SCORE.INTRA.POLAR.0>
18094 -1.83749
18095
18096 > <SCORE.INTRA.REPUL>
18097 0
18098
18099 > <SCORE.INTRA.REPUL.0>
18100 0
18101
18102 > <SCORE.INTRA.VDW>
18103 8.10921
18104
18105 > <SCORE.INTRA.VDW.0>
18106 -7.61953
18107
18108 > <SCORE.INTRA.norm>
18109 0.46008
18110
18111 > <SCORE.RESTR>
18112 0
18113
18114 > <SCORE.RESTR.CAVITY>
18115 0
18116
18117 > <SCORE.RESTR.norm>
18118 0
18119
18120 > <SCORE.SYSTEM>
18121 -0.097033
18122
18123 > <SCORE.SYSTEM.CONST>
18124 0
18125
18126 > <SCORE.SYSTEM.DIHEDRAL>
18127 0.136367
18128
18129 > <SCORE.SYSTEM.VDW>
18130 -0.165216
18131
18132 > <SCORE.SYSTEM.norm>
18133 -0.00231031
18134
18135 > <SCORE.heavy>
18136 42
18137
18138 > <SCORE.norm>
18139 -0.347706
18140
18141 $$$$
18142 1NEM.B
18143 rDOCK(R) 3D
18144 libRbt.so/2013.1/901 2013/11/27
18145 67 70 0 0 0 0 0 0 0 0999 V2000
18146 -4.9646 0.8002 0.5845 O 0 0 0 0 0 0
18147 -5.5927 1.3556 1.0656 H 0 0 0 0 0 0
18148 -4.7510 -0.4134 1.3082 C 0 0 0 0 0 0
18149 -3.8041 -1.3770 0.5942 C 0 0 0 0 0 0
18150 -2.5905 -0.7203 0.2398 O 0 0 0 0 0 0
18151 -3.3300 -2.5460 1.4429 C 0 0 0 0 0 0
18152 -4.4381 -3.4357 1.5971 O 0 0 0 0 0 0
18153 -2.1910 -3.0298 0.5651 C 0 0 0 0 0 0
18154 -2.6601 -3.6300 -0.6468 O 0 0 0 0 0 0
18155 -3.4435 -4.1656 -0.4595 H 0 0 0 0 0 0
18156 -1.5322 -1.6783 0.2647 C 0 0 0 0 0 0
18157 -4.3481 -4.3601 2.6434 C 0 0 0 0 0 0
18158 -5.6249 -5.2109 2.6783 C 0 0 0 0 0 0
18159 -6.8227 -4.3317 2.7297 N 0 3 0 0 0 0
18160 -6.7367 -3.6054 2.0348 H 0 0 0 0 0 0
18161 -7.6503 -4.8788 2.5435 H 0 0 0 0 0 0
18162 -6.8944 -3.9145 3.6460 H 0 0 0 0 0 0
18163 -5.5933 -6.1937 3.8532 C 0 0 0 0 0 0
18164 -4.6298 -7.2081 3.6016 O 0 0 0 0 0 0
18165 -3.7411 -6.8396 3.6978 H 0 0 0 0 0 0
18166 -5.2550 -5.4775 5.1643 C 0 0 0 0 0 0
18167 -6.3230 -4.6212 5.5492 O 0 0 0 0 0 0
18168 -7.0735 -5.1547 5.8452 H 0 0 0 0 0 0
18169 -3.9741 -4.6664 4.9903 C 0 0 0 0 0 0
18170 -4.1332 -3.7354 3.9023 O 0 0 0 0 0 0
18171 -3.5916 -3.8774 6.2301 C 0 0 0 0 0 0
18172 -3.0080 -4.7439 7.2782 N 0 3 0 0 0 0
18173 -2.1627 -5.1702 6.9298 H 0 0 0 0 0 0
18174 -2.7927 -4.1883 8.0924 H 0 0 0 0 0 0
18175 -3.6705 -5.4631 7.5265 H 0 0 0 0 0 0
18176 0.9716 3.8348 1.4873 C 0 0 0 0 0 0
18177 -0.2408 1.0566 -0.6431 C 0 0 0 0 0 0
18178 -0.3576 1.7533 -1.9966 C 0 0 0 0 0 0
18179 -0.3787 0.7517 -3.0893 N 0 3 0 0 0 0
18180 0.4385 0.1630 -3.0222 H 0 0 0 0 0 0
18181 -1.2089 0.1845 -3.0095 H 0 0 0 0 0 0
18182 -0.3797 1.2259 -3.9804 H 0 0 0 0 0 0
18183 0.8174 2.6998 -2.2028 C 0 0 0 0 0 0
18184 0.6570 3.3980 -3.4280 O 0 0 0 0 0 0
18185 1.3696 4.0446 -3.5265 H 0 0 0 0 0 0
18186 0.8879 3.6877 -1.0404 C 0 0 0 0 0 0
18187 2.0231 4.5305 -1.1899 O 0 0 0 0 0 0
18188 2.0550 5.1611 -0.4575 H 0 0 0 0 0 0
18189 1.8855 3.3500 2.5469 N 0 3 0 0 0 0
18190 2.8220 3.2781 2.1765 H 0 0 0 0 0 0
18191 1.8782 3.9987 3.3197 H 0 0 0 0 0 0
18192 1.5795 2.4434 2.8655 H 0 0 0 0 0 0
18193 0.9869 2.9190 0.2758 C 0 0 0 0 0 0
18194 -0.1282 2.0139 0.4066 O 0 0 0 0 0 0
18195 2.8642 -2.0341 2.3546 C 0 0 0 0 0 0
18196 3.4357 -2.4006 3.6708 N 0 3 0 0 0 0
18197 3.3754 -1.6107 4.2955 H 0 0 0 0 0 0
18198 2.9184 -3.1760 4.0582 H 0 0 0 0 0 0
18199 4.4023 -2.6655 3.5558 H 0 0 0 0 0 0
18200 3.4785 -0.7274 1.8654 C 0 0 0 0 0 0
18201 2.8982 -0.3368 0.5134 C 0 0 0 0 0 0
18202 3.5242 0.9124 0.1035 N 0 3 0 0 0 0
18203 3.1643 1.1892 -0.7973 H 0 0 0 0 0 0
18204 3.3196 1.6303 0.7830 H 0 0 0 0 0 0
18205 4.5227 0.7832 0.0415 H 0 0 0 0 0 0
18206 1.3842 -0.1755 0.6273 C 0 0 0 0 0 0
18207 0.8396 0.1664 -0.6623 O 0 0 0 0 0 0
18208 0.7345 -1.4730 1.1279 C 0 0 0 0 0 0
18209 -0.6758 -1.2556 1.3236 O 0 0 0 0 0 0
18210 1.3432 -1.9276 2.4521 C 0 0 0 0 0 0
18211 0.8024 -3.1914 2.8137 O 0 0 0 0 0 0
18212 1.0412 -3.8482 2.1452 H 0 0 0 0 0 0
18213 1 2 1 0 0 0
18214 1 3 1 0 0 0
18215 3 4 1 0 0 0
18216 4 6 1 0 0 0
18217 4 5 1 0 0 0
18218 5 11 1 0 0 0
18219 6 8 1 0 0 0
18220 6 7 1 0 0 0
18221 7 12 1 0 0 0
18222 8 11 1 0 0 0
18223 8 9 1 0 0 0
18224 9 10 1 0 0 0
18225 11 64 1 0 0 0
18226 12 13 1 0 0 0
18227 12 25 1 0 0 0
18228 13 18 1 0 0 0
18229 13 14 1 0 0 0
18230 14 17 1 0 0 0
18231 14 16 1 0 0 0
18232 14 15 1 0 0 0
18233 18 21 1 0 0 0
18234 18 19 1 0 0 0
18235 19 20 1 0 0 0
18236 21 24 1 0 0 0
18237 21 22 1 0 0 0
18238 22 23 1 0 0 0
18239 24 26 1 0 0 0
18240 24 25 1 0 0 0
18241 26 27 1 0 0 0
18242 27 30 1 0 0 0
18243 27 29 1 0 0 0
18244 27 28 1 0 0 0
18245 31 48 1 0 0 0
18246 31 44 1 0 0 0
18247 32 33 1 0 0 0
18248 32 49 1 0 0 0
18249 32 62 1 0 0 0
18250 33 38 1 0 0 0
18251 33 34 1 0 0 0
18252 34 37 1 0 0 0
18253 34 36 1 0 0 0
18254 34 35 1 0 0 0
18255 38 41 1 0 0 0
18256 38 39 1 0 0 0
18257 39 40 1 0 0 0
18258 41 48 1 0 0 0
18259 41 42 1 0 0 0
18260 42 43 1 0 0 0
18261 44 47 1 0 0 0
18262 44 46 1 0 0 0
18263 44 45 1 0 0 0
18264 48 49 1 0 0 0
18265 50 55 1 0 0 0
18266 50 65 1 0 0 0
18267 50 51 1 0 0 0
18268 51 54 1 0 0 0
18269 51 53 1 0 0 0
18270 51 52 1 0 0 0
18271 55 56 1 0 0 0
18272 56 61 1 0 0 0
18273 56 57 1 0 0 0
18274 57 60 1 0 0 0
18275 57 59 1 0 0 0
18276 57 58 1 0 0 0
18277 61 63 1 0 0 0
18278 61 62 1 0 0 0
18279 63 65 1 0 0 0
18280 63 64 1 0 0 0
18281 65 66 1 0 0 0
18282 66 67 1 0 0 0
18283 M END
18284 > <CHROM.0>
18285 62.22293080
18286
18287 > <CHROM.1>
18288 178.02902442,52.12006791,-161.91973035,178.96401666,-39.93128072,-145.05946686
18289 47.34076986,72.88081443,71.31679192,75.86476732,61.68206999,-142.38933914
18290 57.80437175,157.55634845,-55.38397038,175.90090701,179.23124309,50.60594256
18291 179.34657978,-144.17092054,97.88122228,-59.69108914,-1.33502724,-1.25041063
18292 1.48464693,2.24575576,0.27137317,2.34751897
18293
18294 > <Name>
18295 1NEM.B
18296
18297 > <RI>
18298 3.89357e+07
18299
18300 > <Rbt.Current_Directory>
18301 /tmp/tmpkSNM9f/job_working_directory/000/8/working
18302
18303 > <Rbt.Executable>
18304 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
18305
18306 > <Rbt.Library>
18307 libRbt.so (2013.1, Build901 2013/11/27)
18308
18309 > <Rbt.Parameter_File>
18310 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
18311
18312 > <Rbt.Receptor>
18313 new.prm
18314
18315 > <SCORE>
18316 -14.3966
18317
18318 > <SCORE.INTER>
18319 -22.6765
18320
18321 > <SCORE.INTER.CONST>
18322 1
18323
18324 > <SCORE.INTER.POLAR>
18325 -5.82633
18326
18327 > <SCORE.INTER.REPUL>
18328 1.06834
18329
18330 > <SCORE.INTER.ROT>
18331 9
18332
18333 > <SCORE.INTER.VDW>
18334 -22.6087
18335
18336 > <SCORE.INTER.norm>
18337 -0.539917
18338
18339 > <SCORE.INTRA>
18340 7.51929
18341
18342 > <SCORE.INTRA.DIHEDRAL>
18343 4.74836
18344
18345 > <SCORE.INTRA.DIHEDRAL.0>
18346 22.4324
18347
18348 > <SCORE.INTRA.POLAR>
18349 1.19899
18350
18351 > <SCORE.INTRA.POLAR.0>
18352 -1.83749
18353
18354 > <SCORE.INTRA.REPUL>
18355 0
18356
18357 > <SCORE.INTRA.REPUL.0>
18358 0
18359
18360 > <SCORE.INTRA.VDW>
18361 1.06853
18362
18363 > <SCORE.INTRA.VDW.0>
18364 -7.61953
18365
18366 > <SCORE.INTRA.norm>
18367 0.179031
18368
18369 > <SCORE.RESTR>
18370 0.66976
18371
18372 > <SCORE.RESTR.CAVITY>
18373 0.66976
18374
18375 > <SCORE.RESTR.norm>
18376 0.0159467
18377
18378 > <SCORE.SYSTEM>
18379 0.0909114
18380
18381 > <SCORE.SYSTEM.CONST>
18382 0
18383
18384 > <SCORE.SYSTEM.DIHEDRAL>
18385 0.159543
18386
18387 > <SCORE.SYSTEM.POLAR>
18388 -0.00210051
18389
18390 > <SCORE.SYSTEM.VDW>
18391 0.0182816
18392
18393 > <SCORE.SYSTEM.norm>
18394 0.00216456
18395
18396 > <SCORE.heavy>
18397 42
18398
18399 > <SCORE.norm>
18400 -0.342775
18401
18402 $$$$
18403 1NEM.B
18404 rDOCK(R) 3D
18405 libRbt.so/2013.1/901 2013/11/27
18406 67 70 0 0 0 0 0 0 0 0999 V2000
18407 -5.6376 0.5269 3.1405 O 0 0 0 0 0 0
18408 -5.7350 1.3388 3.6559 H 0 0 0 0 0 0
18409 -4.5759 0.6862 2.1974 C 0 0 0 0 0 0
18410 -4.2461 -0.6019 1.4445 C 0 0 0 0 0 0
18411 -3.0211 -0.4677 0.7296 O 0 0 0 0 0 0
18412 -3.9979 -1.8103 2.3330 C 0 0 0 0 0 0
18413 -5.2616 -2.2116 2.8670 O 0 0 0 0 0 0
18414 -3.3730 -2.7356 1.3057 C 0 0 0 0 0 0
18415 -4.3245 -3.1888 0.3370 O 0 0 0 0 0 0
18416 -5.0322 -3.6747 0.7827 H 0 0 0 0 0 0
18417 -2.3929 -1.7480 0.6616 C 0 0 0 0 0 0
18418 -5.2621 -3.3711 3.6499 C 0 0 0 0 0 0
18419 -6.6872 -3.6433 4.1502 C 0 0 0 0 0 0
18420 -7.2287 -2.4368 4.8296 N 0 3 0 0 0 0
18421 -6.6328 -2.1924 5.6062 H 0 0 0 0 0 0
18422 -7.2613 -1.6683 4.1760 H 0 0 0 0 0 0
18423 -8.1598 -2.6308 5.1675 H 0 0 0 0 0 0
18424 -6.7184 -4.8708 5.0665 C 0 0 0 0 0 0
18425 -6.4999 -6.0464 4.2978 O 0 0 0 0 0 0
18426 -5.6064 -6.0287 3.9287 H 0 0 0 0 0 0
18427 -5.6541 -4.7690 6.1635 C 0 0 0 0 0 0
18428 -5.9858 -3.7326 7.0789 O 0 0 0 0 0 0
18429 -5.4622 -2.9446 6.8774 H 0 0 0 0 0 0
18430 -4.2924 -4.4910 5.5333 C 0 0 0 0 0 0
18431 -4.3592 -3.2869 4.7448 O 0 0 0 0 0 0
18432 -3.1826 -4.3207 6.5557 C 0 0 0 0 0 0
18433 -2.9117 -5.5759 7.2912 N 0 3 0 0 0 0
18434 -2.1172 -6.0419 6.8799 H 0 0 0 0 0 0
18435 -2.7129 -5.3632 8.2573 H 0 0 0 0 0 0
18436 -3.7200 -6.1773 7.2380 H 0 0 0 0 0 0
18437 3.3637 2.8785 0.5148 C 0 0 0 0 0 0
18438 0.2759 0.8600 0.1711 C 0 0 0 0 0 0
18439 -0.4374 1.6032 -0.9558 C 0 0 0 0 0 0
18440 -1.4608 0.7304 -1.5790 N 0 3 0 0 0 0
18441 -1.0191 -0.1035 -1.9373 H 0 0 0 0 0 0
18442 -2.1506 0.4753 -0.8888 H 0 0 0 0 0 0
18443 -1.9094 1.2254 -2.3359 H 0 0 0 0 0 0
18444 0.5665 2.0388 -2.0149 C 0 0 0 0 0 0
18445 -0.0963 2.7948 -3.0167 O 0 0 0 0 0 0
18446 -0.7070 2.2225 -3.5016 H 0 0 0 0 0 0
18447 1.6644 2.8773 -1.3641 C 0 0 0 0 0 0
18448 2.6427 3.2300 -2.3337 O 0 0 0 0 0 0
18449 2.2246 3.7353 -3.0442 H 0 0 0 0 0 0
18450 4.5628 3.1286 -0.3173 N 0 3 0 0 0 0
18451 5.1628 3.7938 0.1483 H 0 0 0 0 0 0
18452 5.0630 2.2631 -0.4548 H 0 0 0 0 0 0
18453 4.2798 3.4994 -1.2115 H 0 0 0 0 0 0
18454 2.3186 2.0759 -0.2403 C 0 0 0 0 0 0
18455 1.3229 1.6587 0.7159 O 0 0 0 0 0 0
18456 1.6375 -4.0958 1.5406 C 0 0 0 0 0 0
18457 2.0177 -5.0895 2.5708 N 0 3 0 0 0 0
18458 1.2388 -5.7059 2.7473 H 0 0 0 0 0 0
18459 2.8058 -5.6287 2.2437 H 0 0 0 0 0 0
18460 2.2682 -4.6113 3.4231 H 0 0 0 0 0 0
18461 2.7625 -3.0844 1.3519 C 0 0 0 0 0 0
18462 2.3844 -2.0546 0.2965 C 0 0 0 0 0 0
18463 3.4959 -1.1236 0.1635 N 0 3 0 0 0 0
18464 3.4359 -0.6530 -0.7268 H 0 0 0 0 0 0
18465 3.4557 -0.4427 0.9077 H 0 0 0 0 0 0
18466 4.3666 -1.6300 0.2182 H 0 0 0 0 0 0
18467 1.1108 -1.3255 0.7180 C 0 0 0 0 0 0
18468 0.7441 -0.3728 -0.2990 O 0 0 0 0 0 0
18469 -0.0413 -2.3182 0.9265 C 0 0 0 0 0 0
18470 -1.1948 -1.6128 1.4229 O 0 0 0 0 0 0
18471 0.3324 -3.4044 1.9320 C 0 0 0 0 0 0
18472 -0.7112 -4.3670 2.0004 O 0 0 0 0 0 0
18473 -0.4889 -5.0382 2.6602 H 0 0 0 0 0 0
18474 1 2 1 0 0 0
18475 1 3 1 0 0 0
18476 3 4 1 0 0 0
18477 4 6 1 0 0 0
18478 4 5 1 0 0 0
18479 5 11 1 0 0 0
18480 6 8 1 0 0 0
18481 6 7 1 0 0 0
18482 7 12 1 0 0 0
18483 8 11 1 0 0 0
18484 8 9 1 0 0 0
18485 9 10 1 0 0 0
18486 11 64 1 0 0 0
18487 12 13 1 0 0 0
18488 12 25 1 0 0 0
18489 13 18 1 0 0 0
18490 13 14 1 0 0 0
18491 14 17 1 0 0 0
18492 14 16 1 0 0 0
18493 14 15 1 0 0 0
18494 18 21 1 0 0 0
18495 18 19 1 0 0 0
18496 19 20 1 0 0 0
18497 21 24 1 0 0 0
18498 21 22 1 0 0 0
18499 22 23 1 0 0 0
18500 24 26 1 0 0 0
18501 24 25 1 0 0 0
18502 26 27 1 0 0 0
18503 27 30 1 0 0 0
18504 27 29 1 0 0 0
18505 27 28 1 0 0 0
18506 31 48 1 0 0 0
18507 31 44 1 0 0 0
18508 32 33 1 0 0 0
18509 32 49 1 0 0 0
18510 32 62 1 0 0 0
18511 33 38 1 0 0 0
18512 33 34 1 0 0 0
18513 34 37 1 0 0 0
18514 34 36 1 0 0 0
18515 34 35 1 0 0 0
18516 38 41 1 0 0 0
18517 38 39 1 0 0 0
18518 39 40 1 0 0 0
18519 41 48 1 0 0 0
18520 41 42 1 0 0 0
18521 42 43 1 0 0 0
18522 44 47 1 0 0 0
18523 44 46 1 0 0 0
18524 44 45 1 0 0 0
18525 48 49 1 0 0 0
18526 50 55 1 0 0 0
18527 50 65 1 0 0 0
18528 50 51 1 0 0 0
18529 51 54 1 0 0 0
18530 51 53 1 0 0 0
18531 51 52 1 0 0 0
18532 55 56 1 0 0 0
18533 56 61 1 0 0 0
18534 56 57 1 0 0 0
18535 57 60 1 0 0 0
18536 57 59 1 0 0 0
18537 57 58 1 0 0 0
18538 61 63 1 0 0 0
18539 61 62 1 0 0 0
18540 63 65 1 0 0 0
18541 63 64 1 0 0 0
18542 65 66 1 0 0 0
18543 66 67 1 0 0 0
18544 M END
18545 > <CHROM.0>
18546 -59.38941598
18547
18548 > <CHROM.1>
18549 173.56308615,-168.05378097,175.98811934,179.36209123,-60.26970851,-143.16965561
18550 -59.09049634,65.10881577,-100.77161497,66.22516069,98.19840269,-69.85266864
18551 170.15241156,-163.92144542,-58.65646439,-66.88560769,59.46303323,175.11206980
18552 159.39757533,-139.66938769,123.97670769,59.81478959,-1.63388083,-1.49572422
18553 1.83079829,2.33918856,-0.20248379,2.51957843
18554
18555 > <Name>
18556 1NEM.B
18557
18558 > <RI>
18559 3.89357e+07
18560
18561 > <Rbt.Current_Directory>
18562 /tmp/tmpkSNM9f/job_working_directory/000/8/working
18563
18564 > <Rbt.Executable>
18565 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
18566
18567 > <Rbt.Library>
18568 libRbt.so (2013.1, Build901 2013/11/27)
18569
18570 > <Rbt.Parameter_File>
18571 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
18572
18573 > <Rbt.Receptor>
18574 new.prm
18575
18576 > <SCORE>
18577 -14.2687
18578
18579 > <SCORE.INTER>
18580 -20.8734
18581
18582 > <SCORE.INTER.CONST>
18583 1
18584
18585 > <SCORE.INTER.POLAR>
18586 -3.56684
18587
18588 > <SCORE.INTER.REPUL>
18589 0.63672
18590
18591 > <SCORE.INTER.ROT>
18592 9
18593
18594 > <SCORE.INTER.VDW>
18595 -26.3297
18596
18597 > <SCORE.INTER.norm>
18598 -0.496985
18599
18600 > <SCORE.INTRA>
18601 5.95575
18602
18603 > <SCORE.INTRA.DIHEDRAL>
18604 7.98118
18605
18606 > <SCORE.INTRA.DIHEDRAL.0>
18607 22.4324
18608
18609 > <SCORE.INTRA.POLAR>
18610 -0.100597
18611
18612 > <SCORE.INTRA.POLAR.0>
18613 -1.83749
18614
18615 > <SCORE.INTRA.REPUL>
18616 0.0239083
18617
18618 > <SCORE.INTRA.REPUL.0>
18619 0
18620
18621 > <SCORE.INTRA.VDW>
18622 2.18765
18623
18624 > <SCORE.INTRA.VDW.0>
18625 -7.61953
18626
18627 > <SCORE.INTRA.norm>
18628 0.141803
18629
18630 > <SCORE.RESTR>
18631 0.741489
18632
18633 > <SCORE.RESTR.CAVITY>
18634 0.741489
18635
18636 > <SCORE.RESTR.norm>
18637 0.0176545
18638
18639 > <SCORE.SYSTEM>
18640 -0.0925715
18641
18642 > <SCORE.SYSTEM.CONST>
18643 0
18644
18645 > <SCORE.SYSTEM.DIHEDRAL>
18646 0.137877
18647
18648 > <SCORE.SYSTEM.VDW>
18649 -0.16151
18650
18651 > <SCORE.SYSTEM.norm>
18652 -0.00220408
18653
18654 > <SCORE.heavy>
18655 42
18656
18657 > <SCORE.norm>
18658 -0.339731
18659
18660 $$$$
18661 1NEM.B
18662 rDOCK(R) 3D
18663 libRbt.so/2013.1/901 2013/11/27
18664 67 70 0 0 0 0 0 0 0 0999 V2000
18665 1.8715 3.1913 -3.2365 O 0 0 0 0 0 0
18666 2.3327 3.2431 -4.0845 H 0 0 0 0 0 0
18667 2.7983 2.8249 -2.2123 C 0 0 0 0 0 0
18668 2.1604 2.7541 -0.8256 C 0 0 0 0 0 0
18669 1.0888 1.8155 -0.8116 O 0 0 0 0 0 0
18670 3.0816 2.2442 0.2712 C 0 0 0 0 0 0
18671 4.0311 3.2776 0.5428 O 0 0 0 0 0 0
18672 2.0451 1.9780 1.3467 C 0 0 0 0 0 0
18673 1.4906 3.1878 1.8740 O 0 0 0 0 0 0
18674 0.9327 2.9814 2.6367 H 0 0 0 0 0 0
18675 1.0015 1.2460 0.4948 C 0 0 0 0 0 0
18676 4.9878 2.9960 1.5240 C 0 0 0 0 0 0
18677 5.9597 4.1784 1.6372 C 0 0 0 0 0 0
18678 6.5214 4.5072 0.3005 N 0 3 0 0 0 0
18679 7.4607 4.1454 0.2322 H 0 0 0 0 0 0
18680 5.9476 4.0903 -0.4177 H 0 0 0 0 0 0
18681 6.5367 5.5091 0.1795 H 0 0 0 0 0 0
18682 7.0635 3.8813 2.6575 C 0 0 0 0 0 0
18683 6.5158 3.8879 3.9692 O 0 0 0 0 0 0
18684 5.8034 3.2365 4.0243 H 0 0 0 0 0 0
18685 7.7207 2.5255 2.3819 C 0 0 0 0 0 0
18686 8.4681 2.5754 1.1731 O 0 0 0 0 0 0
18687 7.8741 2.4443 0.4211 H 0 0 0 0 0 0
18688 6.6475 1.4448 2.2862 C 0 0 0 0 0 0
18689 5.6981 1.7932 1.2599 O 0 0 0 0 0 0
18690 7.2075 0.0715 1.9599 C 0 0 0 0 0 0
18691 7.5262 -0.0676 0.5215 N 0 3 0 0 0 0
18692 7.5353 -1.0450 0.2720 H 0 0 0 0 0 0
18693 6.8271 0.4120 -0.0256 H 0 0 0 0 0 0
18694 8.4327 0.3355 0.3380 H 0 0 0 0 0 0
18695 -5.2318 -2.3660 1.9664 C 0 0 0 0 0 0
18696 -2.3166 -1.3258 -0.0701 C 0 0 0 0 0 0
18697 -2.8757 -0.0926 -0.7755 C 0 0 0 0 0 0
18698 -1.7696 0.7548 -1.2814 N 0 3 0 0 0 0
18699 -2.0988 1.7013 -1.4022 H 0 0 0 0 0 0
18700 -1.0090 0.7455 -0.6191 H 0 0 0 0 0 0
18701 -1.4481 0.3945 -2.1678 H 0 0 0 0 0 0
18702 -3.7332 0.7187 0.1866 C 0 0 0 0 0 0
18703 -4.3093 1.8187 -0.5009 O 0 0 0 0 0 0
18704 -3.6784 2.5516 -0.5228 H 0 0 0 0 0 0
18705 -4.8302 -0.1706 0.7676 C 0 0 0 0 0 0
18706 -5.5926 0.5608 1.7191 O 0 0 0 0 0 0
18707 -6.2970 -0.0019 2.0687 H 0 0 0 0 0 0
18708 -6.1944 -2.7581 0.9117 N 0 3 0 0 0 0
18709 -6.6420 -1.9326 0.5408 H 0 0 0 0 0 0
18710 -5.7046 -3.2370 0.1708 H 0 0 0 0 0 0
18711 -6.8922 -3.3710 1.3048 H 0 0 0 0 0 0
18712 -4.1967 -1.3868 1.4405 C 0 0 0 0 0 0
18713 -3.3695 -2.0998 0.4987 O 0 0 0 0 0 0
18714 1.8618 -2.9693 2.7408 C 0 0 0 0 0 0
18715 3.0132 -3.8810 2.9317 N 0 3 0 0 0 0
18716 2.7028 -4.8372 2.8477 H 0 0 0 0 0 0
18717 3.7126 -3.6916 2.2289 H 0 0 0 0 0 0
18718 3.4095 -3.7352 3.8479 H 0 0 0 0 0 0
18719 0.6244 -3.7681 2.3475 C 0 0 0 0 0 0
18720 -0.5675 -2.8430 2.1456 C 0 0 0 0 0 0
18721 -1.7116 -3.6639 1.7750 N 0 3 0 0 0 0
18722 -1.4847 -4.2067 0.9555 H 0 0 0 0 0 0
18723 -1.9415 -4.2847 2.5370 H 0 0 0 0 0 0
18724 -2.5016 -3.0690 1.5762 H 0 0 0 0 0 0
18725 -0.2520 -1.8237 1.0533 C 0 0 0 0 0 0
18726 -1.3739 -0.9346 0.8881 O 0 0 0 0 0 0
18727 0.9970 -1.0078 1.4144 C 0 0 0 0 0 0
18728 1.3269 -0.1312 0.3201 O 0 0 0 0 0 0
18729 2.1954 -1.9129 1.6887 C 0 0 0 0 0 0
18730 3.2908 -1.1264 2.1382 O 0 0 0 0 0 0
18731 4.0727 -1.6873 2.2356 H 0 0 0 0 0 0
18732 1 2 1 0 0 0
18733 1 3 1 0 0 0
18734 3 4 1 0 0 0
18735 4 6 1 0 0 0
18736 4 5 1 0 0 0
18737 5 11 1 0 0 0
18738 6 8 1 0 0 0
18739 6 7 1 0 0 0
18740 7 12 1 0 0 0
18741 8 11 1 0 0 0
18742 8 9 1 0 0 0
18743 9 10 1 0 0 0
18744 11 64 1 0 0 0
18745 12 13 1 0 0 0
18746 12 25 1 0 0 0
18747 13 18 1 0 0 0
18748 13 14 1 0 0 0
18749 14 17 1 0 0 0
18750 14 16 1 0 0 0
18751 14 15 1 0 0 0
18752 18 21 1 0 0 0
18753 18 19 1 0 0 0
18754 19 20 1 0 0 0
18755 21 24 1 0 0 0
18756 21 22 1 0 0 0
18757 22 23 1 0 0 0
18758 24 26 1 0 0 0
18759 24 25 1 0 0 0
18760 26 27 1 0 0 0
18761 27 30 1 0 0 0
18762 27 29 1 0 0 0
18763 27 28 1 0 0 0
18764 31 48 1 0 0 0
18765 31 44 1 0 0 0
18766 32 33 1 0 0 0
18767 32 49 1 0 0 0
18768 32 62 1 0 0 0
18769 33 38 1 0 0 0
18770 33 34 1 0 0 0
18771 34 37 1 0 0 0
18772 34 36 1 0 0 0
18773 34 35 1 0 0 0
18774 38 41 1 0 0 0
18775 38 39 1 0 0 0
18776 39 40 1 0 0 0
18777 41 48 1 0 0 0
18778 41 42 1 0 0 0
18779 42 43 1 0 0 0
18780 44 47 1 0 0 0
18781 44 46 1 0 0 0
18782 44 45 1 0 0 0
18783 48 49 1 0 0 0
18784 50 55 1 0 0 0
18785 50 65 1 0 0 0
18786 50 51 1 0 0 0
18787 51 54 1 0 0 0
18788 51 53 1 0 0 0
18789 51 52 1 0 0 0
18790 55 56 1 0 0 0
18791 56 61 1 0 0 0
18792 56 57 1 0 0 0
18793 57 60 1 0 0 0
18794 57 59 1 0 0 0
18795 57 58 1 0 0 0
18796 61 63 1 0 0 0
18797 61 62 1 0 0 0
18798 63 65 1 0 0 0
18799 63 64 1 0 0 0
18800 65 66 1 0 0 0
18801 66 67 1 0 0 0
18802 M END
18803 > <CHROM.0>
18804 65.12838277
18805
18806 > <CHROM.1>
18807 178.51373684,58.46577707,-179.32285866,177.27946224,-172.02634514,-165.14173282
18808 -102.65086267,57.72267708,-82.23776460,-78.41338171,-157.52720780,53.32118044
18809 -57.23521494,-144.44827725,-157.42853292,-84.20377441,178.77448298,-5.51192769
18810 -56.33932000,-91.38224128,104.36877805,62.88686363,1.40221095,0.48427819
18811 0.96194083,0.30232888,-0.21319276,-0.44247744
18812
18813 > <Name>
18814 1NEM.B
18815
18816 > <RI>
18817 3.89357e+07
18818
18819 > <Rbt.Current_Directory>
18820 /tmp/tmpkSNM9f/job_working_directory/000/8/working
18821
18822 > <Rbt.Executable>
18823 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
18824
18825 > <Rbt.Library>
18826 libRbt.so (2013.1, Build901 2013/11/27)
18827
18828 > <Rbt.Parameter_File>
18829 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
18830
18831 > <Rbt.Receptor>
18832 new.prm
18833
18834 > <SCORE>
18835 -14.2563
18836
18837 > <SCORE.INTER>
18838 -25.6817
18839
18840 > <SCORE.INTER.CONST>
18841 1
18842
18843 > <SCORE.INTER.POLAR>
18844 -4.69276
18845
18846 > <SCORE.INTER.REPUL>
18847 0.124746
18848
18849 > <SCORE.INTER.ROT>
18850 9
18851
18852 > <SCORE.INTER.VDW>
18853 -24.7501
18854
18855 > <SCORE.INTER.norm>
18856 -0.61147
18857
18858 > <SCORE.INTRA>
18859 11.1221
18860
18861 > <SCORE.INTRA.DIHEDRAL>
18862 9.11822
18863
18864 > <SCORE.INTRA.DIHEDRAL.0>
18865 22.4324
18866
18867 > <SCORE.INTRA.POLAR>
18868 0.325889
18869
18870 > <SCORE.INTRA.POLAR.0>
18871 -1.83749
18872
18873 > <SCORE.INTRA.REPUL>
18874 0
18875
18876 > <SCORE.INTRA.REPUL.0>
18877 0
18878
18879 > <SCORE.INTRA.VDW>
18880 5.45495
18881
18882 > <SCORE.INTRA.VDW.0>
18883 -7.61953
18884
18885 > <SCORE.INTRA.norm>
18886 0.264811
18887
18888 > <SCORE.RESTR>
18889 0.121183
18890
18891 > <SCORE.RESTR.CAVITY>
18892 0.121183
18893
18894 > <SCORE.RESTR.norm>
18895 0.00288531
18896
18897 > <SCORE.SYSTEM>
18898 0.18214
18899
18900 > <SCORE.SYSTEM.CONST>
18901 0
18902
18903 > <SCORE.SYSTEM.DIHEDRAL>
18904 0.260238
18905
18906 > <SCORE.SYSTEM.VDW>
18907 0.0520209
18908
18909 > <SCORE.SYSTEM.norm>
18910 0.00433666
18911
18912 > <SCORE.heavy>
18913 42
18914
18915 > <SCORE.norm>
18916 -0.339436
18917
18918 $$$$
18919 1NEM.B
18920 rDOCK(R) 3D
18921 libRbt.so/2013.1/901 2013/11/27
18922 67 70 0 0 0 0 0 0 0 0999 V2000
18923 3.2903 -2.0436 -1.3844 O 0 0 0 0 0 0
18924 3.0900 -1.8364 -2.3071 H 0 0 0 0 0 0
18925 2.0715 -2.1604 -0.6474 C 0 0 0 0 0 0
18926 2.2953 -2.3944 0.8459 C 0 0 0 0 0 0
18927 3.3697 -1.5914 1.3259 O 0 0 0 0 0 0
18928 1.1319 -1.9829 1.7339 C 0 0 0 0 0 0
18929 0.0887 -2.9404 1.5380 O 0 0 0 0 0 0
18930 1.8361 -2.0151 3.0774 C 0 0 0 0 0 0
18931 2.1516 -3.3489 3.4903 O 0 0 0 0 0 0
18932 2.7768 -3.3190 4.2278 H 0 0 0 0 0 0
18933 3.1164 -1.2645 2.6925 C 0 0 0 0 0 0
18934 -1.2173 -2.4389 1.5294 C 0 0 0 0 0 0
18935 -1.7253 -2.3251 2.9731 C 0 0 0 0 0 0
18936 -1.5660 -3.6265 3.6741 N 0 3 0 0 0 0
18937 -0.6397 -3.6840 4.0699 H 0 0 0 0 0 0
18938 -2.2515 -3.6980 4.4115 H 0 0 0 0 0 0
18939 -1.6989 -4.3808 3.0169 H 0 0 0 0 0 0
18940 -3.1782 -1.8400 3.0034 C 0 0 0 0 0 0
18941 -3.2337 -0.4735 2.6159 O 0 0 0 0 0 0
18942 -4.1471 -0.1605 2.6680 H 0 0 0 0 0 0
18943 -4.0596 -2.6752 2.0695 C 0 0 0 0 0 0
18944 -4.1993 -3.9974 2.5737 O 0 0 0 0 0 0
18945 -4.6644 -3.9719 3.4214 H 0 0 0 0 0 0
18946 -3.4395 -2.7122 0.6756 C 0 0 0 0 0 0
18947 -2.1006 -3.2386 0.7539 O 0 0 0 0 0 0
18948 -4.2223 -3.5667 -0.3058 C 0 0 0 0 0 0
18949 -5.1345 -2.7538 -1.1406 N 0 3 0 0 0 0
18950 -4.6018 -2.2697 -1.8474 H 0 0 0 0 0 0
18951 -5.8110 -3.3566 -1.5844 H 0 0 0 0 0 0
18952 -5.6122 -2.0816 -0.5593 H 0 0 0 0 0 0
18953 3.6971 2.4927 0.8042 C 0 0 0 0 0 0
18954 1.7879 3.2023 3.8992 C 0 0 0 0 0 0
18955 0.6114 4.0005 3.3425 C 0 0 0 0 0 0
18956 -0.5127 3.9992 4.3088 N 0 3 0 0 0 0
18957 -0.1516 3.8908 5.2452 H 0 0 0 0 0 0
18958 -1.0152 4.8711 4.2413 H 0 0 0 0 0 0
18959 -1.1367 3.2343 4.0980 H 0 0 0 0 0 0
18960 0.1443 3.3968 2.0247 C 0 0 0 0 0 0
18961 -0.8971 4.1920 1.4794 O 0 0 0 0 0 0
18962 -0.5520 5.0680 1.2580 H 0 0 0 0 0 0
18963 1.3178 3.3275 1.0500 C 0 0 0 0 0 0
18964 0.9066 2.7015 -0.1585 O 0 0 0 0 0 0
18965 1.6447 2.6906 -0.7831 H 0 0 0 0 0 0
18966 3.8687 1.1696 0.1616 N 0 3 0 0 0 0
18967 3.2482 1.0977 -0.6316 H 0 0 0 0 0 0
18968 4.8236 1.0677 -0.1478 H 0 0 0 0 0 0
18969 3.6508 0.4427 0.8259 H 0 0 0 0 0 0
18970 2.4576 2.5301 1.6811 C 0 0 0 0 0 0
18971 2.8388 3.1213 2.9400 O 0 0 0 0 0 0
18972 5.1396 0.6410 5.7188 C 0 0 0 0 0 0
18973 6.1927 -0.2205 6.3037 N 0 3 0 0 0 0
18974 6.9990 -0.2251 5.6973 H 0 0 0 0 0 0
18975 6.4557 0.1377 7.2100 H 0 0 0 0 0 0
18976 5.8412 -1.1609 6.4032 H 0 0 0 0 0 0
18977 4.0147 0.8462 6.7270 C 0 0 0 0 0 0
18978 2.9231 1.7288 6.1381 C 0 0 0 0 0 0
18979 1.8846 1.8863 7.1465 N 0 3 0 0 0 0
18980 1.7206 1.0011 7.6016 H 0 0 0 0 0 0
18981 2.1803 2.5671 7.8307 H 0 0 0 0 0 0
18982 1.0335 2.2007 6.7058 H 0 0 0 0 0 0
18983 2.3612 1.0826 4.8740 C 0 0 0 0 0 0
18984 1.3488 1.9372 4.3074 O 0 0 0 0 0 0
18985 3.4721 0.8526 3.8400 C 0 0 0 0 0 0
18986 2.9301 0.1492 2.7060 O 0 0 0 0 0 0
18987 4.6150 0.0250 4.4228 C 0 0 0 0 0 0
18988 5.6719 -0.0573 3.4759 O 0 0 0 0 0 0
18989 5.3595 -0.5128 2.6820 H 0 0 0 0 0 0
18990 1 2 1 0 0 0
18991 1 3 1 0 0 0
18992 3 4 1 0 0 0
18993 4 6 1 0 0 0
18994 4 5 1 0 0 0
18995 5 11 1 0 0 0
18996 6 8 1 0 0 0
18997 6 7 1 0 0 0
18998 7 12 1 0 0 0
18999 8 11 1 0 0 0
19000 8 9 1 0 0 0
19001 9 10 1 0 0 0
19002 11 64 1 0 0 0
19003 12 13 1 0 0 0
19004 12 25 1 0 0 0
19005 13 18 1 0 0 0
19006 13 14 1 0 0 0
19007 14 17 1 0 0 0
19008 14 16 1 0 0 0
19009 14 15 1 0 0 0
19010 18 21 1 0 0 0
19011 18 19 1 0 0 0
19012 19 20 1 0 0 0
19013 21 24 1 0 0 0
19014 21 22 1 0 0 0
19015 22 23 1 0 0 0
19016 24 26 1 0 0 0
19017 24 25 1 0 0 0
19018 26 27 1 0 0 0
19019 27 30 1 0 0 0
19020 27 29 1 0 0 0
19021 27 28 1 0 0 0
19022 31 48 1 0 0 0
19023 31 44 1 0 0 0
19024 32 33 1 0 0 0
19025 32 49 1 0 0 0
19026 32 62 1 0 0 0
19027 33 38 1 0 0 0
19028 33 34 1 0 0 0
19029 34 37 1 0 0 0
19030 34 36 1 0 0 0
19031 34 35 1 0 0 0
19032 38 41 1 0 0 0
19033 38 39 1 0 0 0
19034 39 40 1 0 0 0
19035 41 48 1 0 0 0
19036 41 42 1 0 0 0
19037 42 43 1 0 0 0
19038 44 47 1 0 0 0
19039 44 46 1 0 0 0
19040 44 45 1 0 0 0
19041 48 49 1 0 0 0
19042 50 55 1 0 0 0
19043 50 65 1 0 0 0
19044 50 51 1 0 0 0
19045 51 54 1 0 0 0
19046 51 53 1 0 0 0
19047 51 52 1 0 0 0
19048 55 56 1 0 0 0
19049 56 61 1 0 0 0
19050 56 57 1 0 0 0
19051 57 60 1 0 0 0
19052 57 59 1 0 0 0
19053 57 58 1 0 0 0
19054 61 63 1 0 0 0
19055 61 62 1 0 0 0
19056 63 65 1 0 0 0
19057 63 64 1 0 0 0
19058 65 66 1 0 0 0
19059 66 67 1 0 0 0
19060 M END
19061 > <CHROM.0>
19062 50.71303522
19063
19064 > <CHROM.1>
19065 -176.10267190,40.56958315,-142.16474052,-84.38962611,166.41169515,-142.15305495
19066 86.53775214,-177.87219286,63.98122081,97.02551199,75.84466405,-105.73108938
19067 78.91802694,-179.13941482,27.35877921,64.50455819,177.89755902,-170.51374251
19068 -41.82359938,61.98533831,-96.98741690,175.38495253,0.98381495,-0.16780252
19069 2.55752298,-2.52536328,-0.31027572,0.20136972
19070
19071 > <Name>
19072 1NEM.B
19073
19074 > <RI>
19075 3.89357e+07
19076
19077 > <Rbt.Current_Directory>
19078 /tmp/tmpkSNM9f/job_working_directory/000/8/working
19079
19080 > <Rbt.Executable>
19081 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
19082
19083 > <Rbt.Library>
19084 libRbt.so (2013.1, Build901 2013/11/27)
19085
19086 > <Rbt.Parameter_File>
19087 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
19088
19089 > <Rbt.Receptor>
19090 new.prm
19091
19092 > <SCORE>
19093 -13.8341
19094
19095 > <SCORE.INTER>
19096 -28.0425
19097
19098 > <SCORE.INTER.CONST>
19099 1
19100
19101 > <SCORE.INTER.POLAR>
19102 -6.55133
19103
19104 > <SCORE.INTER.REPUL>
19105 1.08538
19106
19107 > <SCORE.INTER.ROT>
19108 9
19109
19110 > <SCORE.INTER.VDW>
19111 -25.5949
19112
19113 > <SCORE.INTER.norm>
19114 -0.66768
19115
19116 > <SCORE.INTRA>
19117 14.046
19118
19119 > <SCORE.INTRA.DIHEDRAL>
19120 11.8898
19121
19122 > <SCORE.INTRA.DIHEDRAL.0>
19123 22.4324
19124
19125 > <SCORE.INTRA.POLAR>
19126 -0.318711
19127
19128 > <SCORE.INTRA.POLAR.0>
19129 -1.83749
19130
19131 > <SCORE.INTRA.REPUL>
19132 0.183573
19133
19134 > <SCORE.INTRA.REPUL.0>
19135 0
19136
19137 > <SCORE.INTRA.VDW>
19138 8.26684
19139
19140 > <SCORE.INTRA.VDW.0>
19141 -7.61953
19142
19143 > <SCORE.INTRA.norm>
19144 0.334429
19145
19146 > <SCORE.RESTR>
19147 0
19148
19149 > <SCORE.RESTR.CAVITY>
19150 0
19151
19152 > <SCORE.RESTR.norm>
19153 0
19154
19155 > <SCORE.SYSTEM>
19156 0.162431
19157
19158 > <SCORE.SYSTEM.CONST>
19159 0
19160
19161 > <SCORE.SYSTEM.DIHEDRAL>
19162 0.537625
19163
19164 > <SCORE.SYSTEM.POLAR>
19165 -0.0372732
19166
19167 > <SCORE.SYSTEM.VDW>
19168 0.0203479
19169
19170 > <SCORE.SYSTEM.norm>
19171 0.00386741
19172
19173 > <SCORE.heavy>
19174 42
19175
19176 > <SCORE.norm>
19177 -0.329383
19178
19179 $$$$
19180 1NEM.B
19181 rDOCK(R) 3D
19182 libRbt.so/2013.1/901 2013/11/27
19183 67 70 0 0 0 0 0 0 0 0999 V2000
19184 -4.6920 -1.0630 1.0944 O 0 0 0 0 0 0
19185 -4.9543 -1.3558 0.2113 H 0 0 0 0 0 0
19186 -4.1183 -2.1597 1.8087 C 0 0 0 0 0 0
19187 -2.7737 -2.6077 1.2378 C 0 0 0 0 0 0
19188 -2.2375 -1.6120 0.3714 O 0 0 0 0 0 0
19189 -1.6755 -2.7940 2.2726 C 0 0 0 0 0 0
19190 -1.9826 -3.9799 3.0091 O 0 0 0 0 0 0
19191 -0.4809 -2.8670 1.3401 C 0 0 0 0 0 0
19192 -0.4656 -4.0769 0.5753 O 0 0 0 0 0 0
19193 0.3762 -4.1505 0.1046 H 0 0 0 0 0 0
19194 -0.8126 -1.6744 0.4355 C 0 0 0 0 0 0
19195 -3.2698 -4.0548 3.5521 C 0 0 0 0 0 0
19196 -3.2499 -3.4939 4.9805 C 0 0 0 0 0 0
19197 -2.1990 -4.1751 5.7817 N 0 3 0 0 0 0
19198 -2.2436 -3.8540 6.7371 H 0 0 0 0 0 0
19199 -2.3490 -5.1729 5.7550 H 0 0 0 0 0 0
19200 -1.2910 -3.9609 5.3964 H 0 0 0 0 0 0
19201 -4.6299 -3.6182 5.6344 C 0 0 0 0 0 0
19202 -5.5315 -2.7039 5.0248 O 0 0 0 0 0 0
19203 -5.6378 -2.9303 4.0907 H 0 0 0 0 0 0
19204 -5.1768 -5.0431 5.5046 C 0 0 0 0 0 0
19205 -4.4123 -5.9401 6.3002 O 0 0 0 0 0 0
19206 -4.4043 -5.6315 7.2169 H 0 0 0 0 0 0
19207 -5.1341 -5.4781 4.0425 C 0 0 0 0 0 0
19208 -3.7850 -5.3798 3.5462 O 0 0 0 0 0 0
19209 -5.6098 -6.9041 3.8275 C 0 0 0 0 0 0
19210 -6.9852 -7.1097 4.3332 N 0 3 0 0 0 0
19211 -7.2565 -8.0705 4.1886 H 0 0 0 0 0 0
19212 -7.0162 -6.8970 5.3190 H 0 0 0 0 0 0
19213 -7.6196 -6.5020 3.8372 H 0 0 0 0 0 0
19214 4.5886 2.5915 -3.0271 C 0 0 0 0 0 0
19215 2.5015 -0.1133 -1.5934 C 0 0 0 0 0 0
19216 3.5466 -0.9114 -0.8177 C 0 0 0 0 0 0
19217 2.8892 -1.7620 0.2029 N 0 3 0 0 0 0
19218 2.1581 -2.3055 -0.2319 H 0 0 0 0 0 0
19219 3.5705 -2.3824 0.6131 H 0 0 0 0 0 0
19220 2.4909 -1.1769 0.9226 H 0 0 0 0 0 0
19221 4.5258 0.0326 -0.1328 C 0 0 0 0 0 0
19222 5.5361 -0.7209 0.5198 O 0 0 0 0 0 0
19223 5.1281 -1.3253 1.1553 H 0 0 0 0 0 0
19224 5.1511 0.9616 -1.1710 C 0 0 0 0 0 0
19225 6.0145 1.8919 -0.5302 O 0 0 0 0 0 0
19226 6.7473 1.4176 -0.1141 H 0 0 0 0 0 0
19227 5.4308 3.6863 -2.4931 N 0 3 0 0 0 0
19228 6.0702 3.3144 -1.8059 H 0 0 0 0 0 0
19229 5.9537 4.1062 -3.2469 H 0 0 0 0 0 0
19230 4.8425 4.3832 -2.0625 H 0 0 0 0 0 0
19231 4.0470 1.7111 -1.9142 C 0 0 0 0 0 0
19232 3.1293 0.7746 -2.5146 O 0 0 0 0 0 0
19233 -2.3029 2.0203 -1.1264 C 0 0 0 0 0 0
19234 -3.7346 2.0858 -1.4996 N 0 3 0 0 0 0
19235 -3.8262 2.5152 -2.4079 H 0 0 0 0 0 0
19236 -4.1179 1.1525 -1.5286 H 0 0 0 0 0 0
19237 -4.2355 2.6337 -0.8164 H 0 0 0 0 0 0
19238 -1.4458 1.8538 -2.3761 C 0 0 0 0 0 0
19239 0.0294 1.7826 -2.0073 C 0 0 0 0 0 0
19240 0.7900 1.6259 -3.2390 N 0 3 0 0 0 0
19241 0.5469 0.7493 -3.6752 H 0 0 0 0 0 0
19242 0.5739 2.3860 -3.8671 H 0 0 0 0 0 0
19243 1.7764 1.6344 -3.0280 H 0 0 0 0 0 0
19244 0.2709 0.6059 -1.0647 C 0 0 0 0 0 0
19245 1.6637 0.5625 -0.6982 O 0 0 0 0 0 0
19246 -0.5863 0.7380 0.2018 C 0 0 0 0 0 0
19247 -0.4142 -0.4357 1.0188 O 0 0 0 0 0 0
19248 -2.0678 0.8787 -0.1386 C 0 0 0 0 0 0
19249 -2.8068 1.1223 1.0510 O 0 0 0 0 0 0
19250 -3.0874 0.2802 1.4350 H 0 0 0 0 0 0
19251 1 2 1 0 0 0
19252 1 3 1 0 0 0
19253 3 4 1 0 0 0
19254 4 6 1 0 0 0
19255 4 5 1 0 0 0
19256 5 11 1 0 0 0
19257 6 8 1 0 0 0
19258 6 7 1 0 0 0
19259 7 12 1 0 0 0
19260 8 11 1 0 0 0
19261 8 9 1 0 0 0
19262 9 10 1 0 0 0
19263 11 64 1 0 0 0
19264 12 13 1 0 0 0
19265 12 25 1 0 0 0
19266 13 18 1 0 0 0
19267 13 14 1 0 0 0
19268 14 17 1 0 0 0
19269 14 16 1 0 0 0
19270 14 15 1 0 0 0
19271 18 21 1 0 0 0
19272 18 19 1 0 0 0
19273 19 20 1 0 0 0
19274 21 24 1 0 0 0
19275 21 22 1 0 0 0
19276 22 23 1 0 0 0
19277 24 26 1 0 0 0
19278 24 25 1 0 0 0
19279 26 27 1 0 0 0
19280 27 30 1 0 0 0
19281 27 29 1 0 0 0
19282 27 28 1 0 0 0
19283 31 48 1 0 0 0
19284 31 44 1 0 0 0
19285 32 33 1 0 0 0
19286 32 49 1 0 0 0
19287 32 62 1 0 0 0
19288 33 38 1 0 0 0
19289 33 34 1 0 0 0
19290 34 37 1 0 0 0
19291 34 36 1 0 0 0
19292 34 35 1 0 0 0
19293 38 41 1 0 0 0
19294 38 39 1 0 0 0
19295 39 40 1 0 0 0
19296 41 48 1 0 0 0
19297 41 42 1 0 0 0
19298 42 43 1 0 0 0
19299 44 47 1 0 0 0
19300 44 46 1 0 0 0
19301 44 45 1 0 0 0
19302 48 49 1 0 0 0
19303 50 55 1 0 0 0
19304 50 65 1 0 0 0
19305 50 51 1 0 0 0
19306 51 54 1 0 0 0
19307 51 53 1 0 0 0
19308 51 52 1 0 0 0
19309 55 56 1 0 0 0
19310 56 61 1 0 0 0
19311 56 57 1 0 0 0
19312 57 60 1 0 0 0
19313 57 59 1 0 0 0
19314 57 58 1 0 0 0
19315 61 63 1 0 0 0
19316 61 62 1 0 0 0
19317 63 65 1 0 0 0
19318 63 64 1 0 0 0
19319 65 66 1 0 0 0
19320 66 67 1 0 0 0
19321 M END
19322 > <CHROM.0>
19323 -59.93338271
19324
19325 > <CHROM.1>
19326 68.22203066,15.92958878,-52.17560629,-91.87849057,-170.92891554,-70.09207636
19327 -175.41869817,62.76403498,55.88303978,57.25218263,-178.90224184,-64.90066198
19328 46.04526671,-141.12716619,51.65957039,-57.67855320,63.61894657,-31.61545859
19329 -63.54787265,-85.18483585,-61.57371650,147.73244592,-0.77456858,-1.34001505
19330 1.00144544,2.32568645,-0.05593289,2.42606214
19331
19332 > <Name>
19333 1NEM.B
19334
19335 > <RI>
19336 3.89357e+07
19337
19338 > <Rbt.Current_Directory>
19339 /tmp/tmpkSNM9f/job_working_directory/000/8/working
19340
19341 > <Rbt.Executable>
19342 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
19343
19344 > <Rbt.Library>
19345 libRbt.so (2013.1, Build901 2013/11/27)
19346
19347 > <Rbt.Parameter_File>
19348 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
19349
19350 > <Rbt.Receptor>
19351 new.prm
19352
19353 > <SCORE>
19354 -13.7122
19355
19356 > <SCORE.INTER>
19357 -21.4231
19358
19359 > <SCORE.INTER.CONST>
19360 1
19361
19362 > <SCORE.INTER.POLAR>
19363 -4.84594
19364
19365 > <SCORE.INTER.REPUL>
19366 0.691166
19367
19368 > <SCORE.INTER.ROT>
19369 9
19370
19371 > <SCORE.INTER.VDW>
19372 -22.8027
19373
19374 > <SCORE.INTER.norm>
19375 -0.510074
19376
19377 > <SCORE.INTRA>
19378 6.73115
19379
19380 > <SCORE.INTRA.DIHEDRAL>
19381 2.82327
19382
19383 > <SCORE.INTRA.DIHEDRAL.0>
19384 22.4324
19385
19386 > <SCORE.INTRA.POLAR>
19387 -0.928674
19388
19389 > <SCORE.INTRA.POLAR.0>
19390 -1.83749
19391
19392 > <SCORE.INTRA.REPUL>
19393 0.0332631
19394
19395 > <SCORE.INTRA.REPUL.0>
19396 0
19397
19398 > <SCORE.INTRA.VDW>
19399 8.3107
19400
19401 > <SCORE.INTRA.VDW.0>
19402 -7.61953
19403
19404 > <SCORE.INTRA.norm>
19405 0.160266
19406
19407 > <SCORE.RESTR>
19408 1.07857
19409
19410 > <SCORE.RESTR.CAVITY>
19411 1.07857
19412
19413 > <SCORE.RESTR.norm>
19414 0.0256802
19415
19416 > <SCORE.SYSTEM>
19417 -0.098778
19418
19419 > <SCORE.SYSTEM.CONST>
19420 0
19421
19422 > <SCORE.SYSTEM.DIHEDRAL>
19423 0.136128
19424
19425 > <SCORE.SYSTEM.VDW>
19426 -0.166842
19427
19428 > <SCORE.SYSTEM.norm>
19429 -0.00235186
19430
19431 > <SCORE.heavy>
19432 42
19433
19434 > <SCORE.norm>
19435 -0.32648
19436
19437 $$$$
19438 1NEM.B
19439 rDOCK(R) 3D
19440 libRbt.so/2013.1/901 2013/11/27
19441 67 70 0 0 0 0 0 0 0 0999 V2000
19442 -0.9117 -0.2277 -1.8407 O 0 0 0 0 0 0
19443 -1.2678 0.4068 -2.4772 H 0 0 0 0 0 0
19444 0.4082 0.1680 -1.4619 C 0 0 0 0 0 0
19445 1.1080 -0.8578 -0.5715 C 0 0 0 0 0 0
19446 2.4677 -0.4922 -0.3547 O 0 0 0 0 0 0
19447 0.5483 -0.9611 0.8383 C 0 0 0 0 0 0
19448 -0.7203 -1.6131 0.7449 O 0 0 0 0 0 0
19449 1.6706 -1.7538 1.4816 C 0 0 0 0 0 0
19450 1.7164 -3.1050 1.0113 O 0 0 0 0 0 0
19451 0.8525 -3.5206 1.1394 H 0 0 0 0 0 0
19452 2.8643 -0.9629 0.9335 C 0 0 0 0 0 0
19453 -1.8333 -0.8591 1.1322 C 0 0 0 0 0 0
19454 -3.0764 -1.7590 1.1400 C 0 0 0 0 0 0
19455 -3.2186 -2.4443 -0.1716 N 0 3 0 0 0 0
19456 -2.3081 -2.7212 -0.5067 H 0 0 0 0 0 0
19457 -3.7997 -3.2624 -0.0629 H 0 0 0 0 0 0
19458 -3.6447 -1.8147 -0.8354 H 0 0 0 0 0 0
19459 -4.3302 -0.9539 1.4968 C 0 0 0 0 0 0
19460 -4.2865 -0.5847 2.8688 O 0 0 0 0 0 0
19461 -4.4239 -1.3685 3.4181 H 0 0 0 0 0 0
19462 -4.4451 0.3036 0.6297 C 0 0 0 0 0 0
19463 -4.7190 -0.0504 -0.7200 O 0 0 0 0 0 0
19464 -5.6671 -0.2100 -0.8255 H 0 0 0 0 0 0
19465 -3.1455 1.1000 0.7057 C 0 0 0 0 0 0
19466 -2.0427 0.2695 0.2934 O 0 0 0 0 0 0
19467 -3.1510 2.3405 -0.1701 C 0 0 0 0 0 0
19468 -4.4719 3.0076 -0.1747 N 0 3 0 0 0 0
19469 -4.9141 2.8842 0.7236 H 0 0 0 0 0 0
19470 -4.3505 3.9926 -0.3565 H 0 0 0 0 0 0
19471 -5.0509 2.6010 -0.8940 H 0 0 0 0 0 0
19472 1.7445 3.0011 2.9060 C 0 0 0 0 0 0
19473 4.7774 1.5509 4.4632 C 0 0 0 0 0 0
19474 4.4327 1.6705 5.9457 C 0 0 0 0 0 0
19475 5.2753 0.7488 6.7445 N 0 3 0 0 0 0
19476 6.2244 1.0920 6.7642 H 0 0 0 0 0 0
19477 4.9172 0.6966 7.6860 H 0 0 0 0 0 0
19478 5.2582 -0.1700 6.3268 H 0 0 0 0 0 0
19479 2.9645 1.3354 6.1718 C 0 0 0 0 0 0
19480 2.6381 1.5253 7.5400 O 0 0 0 0 0 0
19481 1.6932 1.3657 7.6714 H 0 0 0 0 0 0
19482 2.0946 2.2329 5.2946 C 0 0 0 0 0 0
19483 0.7260 1.8794 5.4480 O 0 0 0 0 0 0
19484 0.4055 2.1957 6.3038 H 0 0 0 0 0 0
19485 2.0157 2.6933 1.4831 N 0 3 0 0 0 0
19486 2.8384 3.1947 1.1812 H 0 0 0 0 0 0
19487 2.1683 1.7015 1.3771 H 0 0 0 0 0 0
19488 1.2260 2.9741 0.9222 H 0 0 0 0 0 0
19489 2.5075 2.0710 3.8330 C 0 0 0 0 0 0
19490 3.9107 2.3658 3.6785 O 0 0 0 0 0 0
19491 6.5622 0.8261 0.2927 C 0 0 0 0 0 0
19492 7.1301 0.5491 -1.0468 N 0 3 0 0 0 0
19493 6.5169 0.9220 -1.7558 H 0 0 0 0 0 0
19494 8.0376 0.9844 -1.1242 H 0 0 0 0 0 0
19495 7.2236 -0.4474 -1.1729 H 0 0 0 0 0 0
19496 7.3236 0.0403 1.3542 C 0 0 0 0 0 0
19497 6.7489 0.3137 2.7370 C 0 0 0 0 0 0
19498 7.5173 -0.4615 3.7006 N 0 3 0 0 0 0
19499 7.5079 -1.4343 3.4337 H 0 0 0 0 0 0
19500 8.4694 -0.1267 3.7195 H 0 0 0 0 0 0
19501 7.1073 -0.3601 4.6166 H 0 0 0 0 0 0
19502 5.2745 -0.0815 2.7719 C 0 0 0 0 0 0
19503 4.7310 0.2066 4.0749 O 0 0 0 0 0 0
19504 4.4796 0.6860 1.7063 C 0 0 0 0 0 0
19505 3.1184 0.2152 1.6955 O 0 0 0 0 0 0
19506 5.0731 0.4850 0.3142 C 0 0 0 0 0 0
19507 4.3853 1.3084 -0.6182 O 0 0 0 0 0 0
19508 4.7174 2.2145 -0.5554 H 0 0 0 0 0 0
19509 1 2 1 0 0 0
19510 1 3 1 0 0 0
19511 3 4 1 0 0 0
19512 4 6 1 0 0 0
19513 4 5 1 0 0 0
19514 5 11 1 0 0 0
19515 6 8 1 0 0 0
19516 6 7 1 0 0 0
19517 7 12 1 0 0 0
19518 8 11 1 0 0 0
19519 8 9 1 0 0 0
19520 9 10 1 0 0 0
19521 11 64 1 0 0 0
19522 12 13 1 0 0 0
19523 12 25 1 0 0 0
19524 13 18 1 0 0 0
19525 13 14 1 0 0 0
19526 14 17 1 0 0 0
19527 14 16 1 0 0 0
19528 14 15 1 0 0 0
19529 18 21 1 0 0 0
19530 18 19 1 0 0 0
19531 19 20 1 0 0 0
19532 21 24 1 0 0 0
19533 21 22 1 0 0 0
19534 22 23 1 0 0 0
19535 24 26 1 0 0 0
19536 24 25 1 0 0 0
19537 26 27 1 0 0 0
19538 27 30 1 0 0 0
19539 27 29 1 0 0 0
19540 27 28 1 0 0 0
19541 31 48 1 0 0 0
19542 31 44 1 0 0 0
19543 32 33 1 0 0 0
19544 32 49 1 0 0 0
19545 32 62 1 0 0 0
19546 33 38 1 0 0 0
19547 33 34 1 0 0 0
19548 34 37 1 0 0 0
19549 34 36 1 0 0 0
19550 34 35 1 0 0 0
19551 38 41 1 0 0 0
19552 38 39 1 0 0 0
19553 39 40 1 0 0 0
19554 41 48 1 0 0 0
19555 41 42 1 0 0 0
19556 42 43 1 0 0 0
19557 44 47 1 0 0 0
19558 44 46 1 0 0 0
19559 44 45 1 0 0 0
19560 48 49 1 0 0 0
19561 50 55 1 0 0 0
19562 50 65 1 0 0 0
19563 50 51 1 0 0 0
19564 51 54 1 0 0 0
19565 51 53 1 0 0 0
19566 51 52 1 0 0 0
19567 55 56 1 0 0 0
19568 56 61 1 0 0 0
19569 56 57 1 0 0 0
19570 57 60 1 0 0 0
19571 57 59 1 0 0 0
19572 57 58 1 0 0 0
19573 61 63 1 0 0 0
19574 61 62 1 0 0 0
19575 63 65 1 0 0 0
19576 63 64 1 0 0 0
19577 65 66 1 0 0 0
19578 66 67 1 0 0 0
19579 M END
19580 > <CHROM.0>
19581 -178.93951831
19582
19583 > <CHROM.1>
19584 -173.83117560,173.11594119,-116.46270357,-172.87296854,-54.57760357,-93.10150033
19585 39.20487941,-70.98154609,82.46348478,37.93757871,32.66600572,-171.77157405
19586 -87.05403176,-168.87326200,71.39559557,176.47759238,74.24556978,168.92698665
19587 -55.20386240,60.61773572,-83.45623436,-42.59190996,1.53179646,0.37266500
19588 1.85038429,-2.79389388,-0.00694001,1.26928623
19589
19590 > <Name>
19591 1NEM.B
19592
19593 > <RI>
19594 3.89357e+07
19595
19596 > <Rbt.Current_Directory>
19597 /tmp/tmpkSNM9f/job_working_directory/000/8/working
19598
19599 > <Rbt.Executable>
19600 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
19601
19602 > <Rbt.Library>
19603 libRbt.so (2013.1, Build901 2013/11/27)
19604
19605 > <Rbt.Parameter_File>
19606 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
19607
19608 > <Rbt.Receptor>
19609 new.prm
19610
19611 > <SCORE>
19612 -13.5423
19613
19614 > <SCORE.INTER>
19615 -19.6815
19616
19617 > <SCORE.INTER.CONST>
19618 1
19619
19620 > <SCORE.INTER.POLAR>
19621 -5.9337
19622
19623 > <SCORE.INTER.REPUL>
19624 2.47101
19625
19626 > <SCORE.INTER.ROT>
19627 9
19628
19629 > <SCORE.INTER.VDW>
19630 -26.262
19631
19632 > <SCORE.INTER.norm>
19633 -0.468607
19634
19635 > <SCORE.INTRA>
19636 6.23644
19637
19638 > <SCORE.INTRA.DIHEDRAL>
19639 4.52843
19640
19641 > <SCORE.INTRA.DIHEDRAL.0>
19642 22.4324
19643
19644 > <SCORE.INTRA.POLAR>
19645 -0.212349
19646
19647 > <SCORE.INTRA.POLAR.0>
19648 -1.83749
19649
19650 > <SCORE.INTRA.REPUL>
19651 0.0948615
19652
19653 > <SCORE.INTRA.REPUL.0>
19654 0
19655
19656 > <SCORE.INTRA.VDW>
19657 4.21991
19658
19659 > <SCORE.INTRA.VDW.0>
19660 -7.61953
19661
19662 > <SCORE.INTRA.norm>
19663 0.148487
19664
19665 > <SCORE.RESTR>
19666 0.107853
19667
19668 > <SCORE.RESTR.CAVITY>
19669 0.107853
19670
19671 > <SCORE.RESTR.norm>
19672 0.00256792
19673
19674 > <SCORE.SYSTEM>
19675 -0.205104
19676
19677 > <SCORE.SYSTEM.CONST>
19678 0
19679
19680 > <SCORE.SYSTEM.DIHEDRAL>
19681 0.141445
19682
19683 > <SCORE.SYSTEM.VDW>
19684 -0.275827
19685
19686 > <SCORE.SYSTEM.norm>
19687 -0.00488343
19688
19689 > <SCORE.heavy>
19690 42
19691
19692 > <SCORE.norm>
19693 -0.322436
19694
19695 $$$$
19696 1NEM.B
19697 rDOCK(R) 3D
19698 libRbt.so/2013.1/901 2013/11/27
19699 67 70 0 0 0 0 0 0 0 0999 V2000
19700 2.9458 -2.0885 -0.1320 O 0 0 0 0 0 0
19701 2.4126 -2.2958 -0.9112 H 0 0 0 0 0 0
19702 3.6691 -0.8771 -0.3588 C 0 0 0 0 0 0
19703 2.7601 0.3375 -0.5406 C 0 0 0 0 0 0
19704 1.7230 0.0549 -1.4755 O 0 0 0 0 0 0
19705 1.9973 0.7515 0.7078 C 0 0 0 0 0 0
19706 2.9400 1.3427 1.6050 O 0 0 0 0 0 0
19707 0.9901 1.6899 0.0700 C 0 0 0 0 0 0
19708 1.5985 2.8979 -0.3989 O 0 0 0 0 0 0
19709 0.9304 3.4501 -0.8282 H 0 0 0 0 0 0
19710 0.5690 0.8153 -1.1169 C 0 0 0 0 0 0
19711 3.0650 0.7353 2.8591 C 0 0 0 0 0 0
19712 3.0311 1.8146 3.9497 C 0 0 0 0 0 0
19713 4.0480 2.8609 3.6640 N 0 3 0 0 0 0
19714 4.4454 3.1892 4.5313 H 0 0 0 0 0 0
19715 4.7781 2.4719 3.0857 H 0 0 0 0 0 0
19716 3.6106 3.6316 3.1808 H 0 0 0 0 0 0
19717 3.2309 1.1948 5.3366 C 0 0 0 0 0 0
19718 2.0768 0.4469 5.6963 O 0 0 0 0 0 0
19719 1.3728 1.0512 5.9682 H 0 0 0 0 0 0
19720 4.4623 0.2842 5.3631 C 0 0 0 0 0 0
19721 5.6498 1.0553 5.2315 O 0 0 0 0 0 0
19722 6.3614 0.6407 5.7388 H 0 0 0 0 0 0
19723 4.3733 -0.7326 4.2286 C 0 0 0 0 0 0
19724 4.2487 -0.0444 2.9689 O 0 0 0 0 0 0
19725 5.5839 -1.6456 4.1461 C 0 0 0 0 0 0
19726 6.7714 -0.9416 3.6132 N 0 3 0 0 0 0
19727 6.5096 -0.4121 2.7954 H 0 0 0 0 0 0
19728 7.1347 -0.3156 4.3161 H 0 0 0 0 0 0
19729 7.4789 -1.6169 3.3652 H 0 0 0 0 0 0
19730 -4.0463 -3.6043 4.1098 C 0 0 0 0 0 0
19731 -1.7101 -1.5810 2.0663 C 0 0 0 0 0 0
19732 -0.6562 -2.6248 1.7045 C 0 0 0 0 0 0
19733 0.1251 -2.1782 0.5266 N 0 3 0 0 0 0
19734 -0.2449 -2.6113 -0.3068 H 0 0 0 0 0 0
19735 0.0608 -1.1753 0.4410 H 0 0 0 0 0 0
19736 1.0918 -2.4445 0.6434 H 0 0 0 0 0 0
19737 -1.3234 -3.9574 1.3913 C 0 0 0 0 0 0
19738 -0.3302 -4.9379 1.1327 O 0 0 0 0 0 0
19739 -0.6381 -5.5327 0.4349 H 0 0 0 0 0 0
19740 -2.1892 -4.3858 2.5740 C 0 0 0 0 0 0
19741 -2.8699 -5.5946 2.2625 O 0 0 0 0 0 0
19742 -2.2406 -6.2359 1.9052 H 0 0 0 0 0 0
19743 -4.7208 -2.3942 4.6329 N 0 3 0 0 0 0
19744 -5.5746 -2.2357 4.1179 H 0 0 0 0 0 0
19745 -4.9366 -2.5256 5.6098 H 0 0 0 0 0 0
19746 -4.1114 -1.5976 4.5270 H 0 0 0 0 0 0
19747 -3.2049 -3.2883 2.8855 C 0 0 0 0 0 0
19748 -2.5257 -2.0419 3.1403 O 0 0 0 0 0 0
19749 -3.2432 2.2706 -1.2981 C 0 0 0 0 0 0
19750 -3.2399 3.6941 -1.7067 N 0 3 0 0 0 0
19751 -3.7526 4.2395 -1.0304 H 0 0 0 0 0 0
19752 -2.2885 4.0279 -1.7563 H 0 0 0 0 0 0
19753 -3.6755 3.7852 -2.6121 H 0 0 0 0 0 0
19754 -3.8664 2.1273 0.0858 C 0 0 0 0 0 0
19755 -3.8744 0.6683 0.5202 C 0 0 0 0 0 0
19756 -4.4807 0.6000 1.8423 N 0 3 0 0 0 0
19757 -5.3510 1.1101 1.8400 H 0 0 0 0 0 0
19758 -4.6563 -0.3645 2.0827 H 0 0 0 0 0 0
19759 -3.8543 1.0066 2.5204 H 0 0 0 0 0 0
19760 -2.4463 0.1287 0.5474 C 0 0 0 0 0 0
19761 -2.4651 -1.2598 0.9320 O 0 0 0 0 0 0
19762 -1.7854 0.2676 -0.8310 C 0 0 0 0 0 0
19763 -0.4103 -0.1522 -0.7452 O 0 0 0 0 0 0
19764 -1.8215 1.7118 -1.3248 C 0 0 0 0 0 0
19765 -1.3138 1.7725 -2.6511 O 0 0 0 0 0 0
19766 -1.3119 2.6908 -2.9545 H 0 0 0 0 0 0
19767 1 2 1 0 0 0
19768 1 3 1 0 0 0
19769 3 4 1 0 0 0
19770 4 6 1 0 0 0
19771 4 5 1 0 0 0
19772 5 11 1 0 0 0
19773 6 8 1 0 0 0
19774 6 7 1 0 0 0
19775 7 12 1 0 0 0
19776 8 11 1 0 0 0
19777 8 9 1 0 0 0
19778 9 10 1 0 0 0
19779 11 64 1 0 0 0
19780 12 13 1 0 0 0
19781 12 25 1 0 0 0
19782 13 18 1 0 0 0
19783 13 14 1 0 0 0
19784 14 17 1 0 0 0
19785 14 16 1 0 0 0
19786 14 15 1 0 0 0
19787 18 21 1 0 0 0
19788 18 19 1 0 0 0
19789 19 20 1 0 0 0
19790 21 24 1 0 0 0
19791 21 22 1 0 0 0
19792 22 23 1 0 0 0
19793 24 26 1 0 0 0
19794 24 25 1 0 0 0
19795 26 27 1 0 0 0
19796 27 30 1 0 0 0
19797 27 29 1 0 0 0
19798 27 28 1 0 0 0
19799 31 48 1 0 0 0
19800 31 44 1 0 0 0
19801 32 33 1 0 0 0
19802 32 49 1 0 0 0
19803 32 62 1 0 0 0
19804 33 38 1 0 0 0
19805 33 34 1 0 0 0
19806 34 37 1 0 0 0
19807 34 36 1 0 0 0
19808 34 35 1 0 0 0
19809 38 41 1 0 0 0
19810 38 39 1 0 0 0
19811 39 40 1 0 0 0
19812 41 48 1 0 0 0
19813 41 42 1 0 0 0
19814 42 43 1 0 0 0
19815 44 47 1 0 0 0
19816 44 46 1 0 0 0
19817 44 45 1 0 0 0
19818 48 49 1 0 0 0
19819 50 55 1 0 0 0
19820 50 65 1 0 0 0
19821 50 51 1 0 0 0
19822 51 54 1 0 0 0
19823 51 53 1 0 0 0
19824 51 52 1 0 0 0
19825 55 56 1 0 0 0
19826 56 61 1 0 0 0
19827 56 57 1 0 0 0
19828 57 60 1 0 0 0
19829 57 59 1 0 0 0
19830 57 58 1 0 0 0
19831 61 63 1 0 0 0
19832 61 62 1 0 0 0
19833 63 65 1 0 0 0
19834 63 64 1 0 0 0
19835 65 66 1 0 0 0
19836 66 67 1 0 0 0
19837 M END
19838 > <CHROM.0>
19839 70.71285229
19840
19841 > <CHROM.1>
19842 63.73504352,-48.45331151,-121.03901544,-132.91195874,177.76240275,-156.98566042
19843 -144.02241110,-76.63996656,146.77404377,-73.41670725,-46.43098011,162.94464212
19844 83.59964321,-121.29883746,-97.83086192,-143.51984874,48.92681988,-6.93893117
19845 49.50090018,-122.44307712,-121.69950411,59.48458217,0.33937422,-0.35238116
19846 1.60295964,-0.09646092,-0.35580552,-0.72514114
19847
19848 > <Name>
19849 1NEM.B
19850
19851 > <RI>
19852 3.89357e+07
19853
19854 > <Rbt.Current_Directory>
19855 /tmp/tmpkSNM9f/job_working_directory/000/8/working
19856
19857 > <Rbt.Executable>
19858 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
19859
19860 > <Rbt.Library>
19861 libRbt.so (2013.1, Build901 2013/11/27)
19862
19863 > <Rbt.Parameter_File>
19864 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
19865
19866 > <Rbt.Receptor>
19867 new.prm
19868
19869 > <SCORE>
19870 -12.4708
19871
19872 > <SCORE.INTER>
19873 -38.4871
19874
19875 > <SCORE.INTER.CONST>
19876 1
19877
19878 > <SCORE.INTER.POLAR>
19879 -6.23062
19880
19881 > <SCORE.INTER.REPUL>
19882 0.237434
19883
19884 > <SCORE.INTER.ROT>
19885 9
19886
19887 > <SCORE.INTER.VDW>
19888 -32.8902
19889
19890 > <SCORE.INTER.norm>
19891 -0.91636
19892
19893 > <SCORE.INTRA>
19894 25.5397
19895
19896 > <SCORE.INTRA.DIHEDRAL>
19897 38.3881
19898
19899 > <SCORE.INTRA.DIHEDRAL.0>
19900 22.4324
19901
19902 > <SCORE.INTRA.POLAR>
19903 -0.253187
19904
19905 > <SCORE.INTRA.POLAR.0>
19906 -1.83749
19907
19908 > <SCORE.INTRA.REPUL>
19909 0
19910
19911 > <SCORE.INTRA.REPUL.0>
19912 0
19913
19914 > <SCORE.INTRA.VDW>
19915 7.20653
19916
19917 > <SCORE.INTRA.VDW.0>
19918 -7.61953
19919
19920 > <SCORE.INTRA.norm>
19921 0.608089
19922
19923 > <SCORE.RESTR>
19924 0
19925
19926 > <SCORE.RESTR.CAVITY>
19927 0
19928
19929 > <SCORE.RESTR.norm>
19930 0
19931
19932 > <SCORE.SYSTEM>
19933 0.476531
19934
19935 > <SCORE.SYSTEM.CONST>
19936 0
19937
19938 > <SCORE.SYSTEM.DIHEDRAL>
19939 0.666899
19940
19941 > <SCORE.SYSTEM.VDW>
19942 0.143081
19943
19944 > <SCORE.SYSTEM.norm>
19945 0.011346
19946
19947 > <SCORE.heavy>
19948 42
19949
19950 > <SCORE.norm>
19951 -0.296925
19952
19953 $$$$
19954 1NEM.B
19955 rDOCK(R) 3D
19956 libRbt.so/2013.1/901 2013/11/27
19957 67 70 0 0 0 0 0 0 0 0999 V2000
19958 2.2536 -5.5465 2.0719 O 0 0 0 0 0 0
19959 1.8574 -5.5564 1.1902 H 0 0 0 0 0 0
19960 1.9234 -4.3209 2.7283 C 0 0 0 0 0 0
19961 1.9965 -3.1076 1.8023 C 0 0 0 0 0 0
19962 0.7646 -2.9278 1.1098 O 0 0 0 0 0 0
19963 2.1914 -1.7778 2.5130 C 0 0 0 0 0 0
19964 3.5387 -1.7443 2.9894 O 0 0 0 0 0 0
19965 1.8564 -0.8440 1.3652 C 0 0 0 0 0 0
19966 2.8608 -0.8592 0.3454 O 0 0 0 0 0 0
19967 2.9197 -1.7460 -0.0363 H 0 0 0 0 0 0
19968 0.5826 -1.5334 0.8623 C 0 0 0 0 0 0
19969 3.9052 -0.6149 3.7293 C 0 0 0 0 0 0
19970 4.1610 0.5565 2.7713 C 0 0 0 0 0 0
19971 5.1394 0.1565 1.7259 N 0 3 0 0 0 0
19972 6.0716 0.1800 2.1111 H 0 0 0 0 0 0
19973 4.9302 -0.7787 1.4089 H 0 0 0 0 0 0
19974 5.0804 0.7965 0.9476 H 0 0 0 0 0 0
19975 4.6287 1.7970 3.5393 C 0 0 0 0 0 0
19976 3.5467 2.3284 4.2927 O 0 0 0 0 0 0
19977 2.8365 2.5948 3.6930 H 0 0 0 0 0 0
19978 5.7917 1.4604 4.4776 C 0 0 0 0 0 0
19979 6.9571 1.1451 3.7262 O 0 0 0 0 0 0
19980 7.2874 1.9442 3.2927 H 0 0 0 0 0 0
19981 5.4096 0.2798 5.3658 C 0 0 0 0 0 0
19982 5.0461 -0.8473 4.5450 O 0 0 0 0 0 0
19983 6.5285 -0.1582 6.2944 C 0 0 0 0 0 0
19984 7.8361 0.4014 5.8859 N 0 3 0 0 0 0
19985 7.8776 1.3774 6.1373 H 0 0 0 0 0 0
19986 8.5767 -0.0979 6.3552 H 0 0 0 0 0 0
19987 7.9452 0.3056 4.8875 H 0 0 0 0 0 0
19988 -4.0891 -3.9761 -0.2588 C 0 0 0 0 0 0
19989 -4.4697 -1.6958 2.6365 C 0 0 0 0 0 0
19990 -4.7791 -2.6888 3.7542 C 0 0 0 0 0 0
19991 -4.5174 -2.0713 5.0763 N 0 3 0 0 0 0
19992 -3.5577 -1.7615 5.1191 H 0 0 0 0 0 0
19993 -5.1316 -1.2819 5.2061 H 0 0 0 0 0 0
19994 -4.6845 -2.7507 5.8039 H 0 0 0 0 0 0
19995 -3.9189 -3.9361 3.6010 C 0 0 0 0 0 0
19996 -4.2704 -4.8823 4.5988 O 0 0 0 0 0 0
19997 -3.6542 -5.6273 4.5683 H 0 0 0 0 0 0
19998 -4.1293 -4.5345 2.2120 C 0 0 0 0 0 0
19999 -3.2780 -5.6596 2.0358 O 0 0 0 0 0 0
20000 -3.3049 -6.2114 2.8294 H 0 0 0 0 0 0
20001 -4.8176 -2.9650 -1.0587 N 0 3 0 0 0 0
20002 -5.1093 -2.2073 -0.4585 H 0 0 0 0 0 0
20003 -4.2109 -2.6073 -1.7813 H 0 0 0 0 0 0
20004 -5.6286 -3.3910 -1.4806 H 0 0 0 0 0 0
20005 -3.8167 -3.4811 1.1510 C 0 0 0 0 0 0
20006 -4.6311 -2.3094 1.3604 O 0 0 0 0 0 0
20007 -2.5717 0.6983 -0.9520 C 0 0 0 0 0 0
20008 -2.1644 1.6993 -1.9647 N 0 3 0 0 0 0
20009 -1.5274 1.2737 -2.6211 H 0 0 0 0 0 0
20010 -2.9809 2.0322 -2.4561 H 0 0 0 0 0 0
20011 -1.7083 2.4742 -1.5072 H 0 0 0 0 0 0
20012 -3.5708 1.3165 0.0194 C 0 0 0 0 0 0
20013 -3.9969 0.2988 1.0682 C 0 0 0 0 0 0
20014 -4.9476 0.9484 1.9595 N 0 3 0 0 0 0
20015 -4.5097 1.7462 2.3946 H 0 0 0 0 0 0
20016 -5.7516 1.2524 1.4303 H 0 0 0 0 0 0
20017 -5.2408 0.2960 2.6709 H 0 0 0 0 0 0
20018 -2.7742 -0.1914 1.8401 C 0 0 0 0 0 0
20019 -3.1821 -1.1747 2.8112 O 0 0 0 0 0 0
20020 -1.7421 -0.8118 0.8883 C 0 0 0 0 0 0
20021 -0.5609 -1.1677 1.6318 O 0 0 0 0 0 0
20022 -1.3439 0.1637 -0.2165 C 0 0 0 0 0 0
20023 -0.4860 -0.4915 -1.1413 O 0 0 0 0 0 0
20024 -0.1185 0.1577 -1.7568 H 0 0 0 0 0 0
20025 1 2 1 0 0 0
20026 1 3 1 0 0 0
20027 3 4 1 0 0 0
20028 4 6 1 0 0 0
20029 4 5 1 0 0 0
20030 5 11 1 0 0 0
20031 6 8 1 0 0 0
20032 6 7 1 0 0 0
20033 7 12 1 0 0 0
20034 8 11 1 0 0 0
20035 8 9 1 0 0 0
20036 9 10 1 0 0 0
20037 11 64 1 0 0 0
20038 12 13 1 0 0 0
20039 12 25 1 0 0 0
20040 13 18 1 0 0 0
20041 13 14 1 0 0 0
20042 14 17 1 0 0 0
20043 14 16 1 0 0 0
20044 14 15 1 0 0 0
20045 18 21 1 0 0 0
20046 18 19 1 0 0 0
20047 19 20 1 0 0 0
20048 21 24 1 0 0 0
20049 21 22 1 0 0 0
20050 22 23 1 0 0 0
20051 24 26 1 0 0 0
20052 24 25 1 0 0 0
20053 26 27 1 0 0 0
20054 27 30 1 0 0 0
20055 27 29 1 0 0 0
20056 27 28 1 0 0 0
20057 31 48 1 0 0 0
20058 31 44 1 0 0 0
20059 32 33 1 0 0 0
20060 32 49 1 0 0 0
20061 32 62 1 0 0 0
20062 33 38 1 0 0 0
20063 33 34 1 0 0 0
20064 34 37 1 0 0 0
20065 34 36 1 0 0 0
20066 34 35 1 0 0 0
20067 38 41 1 0 0 0
20068 38 39 1 0 0 0
20069 39 40 1 0 0 0
20070 41 48 1 0 0 0
20071 41 42 1 0 0 0
20072 42 43 1 0 0 0
20073 44 47 1 0 0 0
20074 44 46 1 0 0 0
20075 44 45 1 0 0 0
20076 48 49 1 0 0 0
20077 50 55 1 0 0 0
20078 50 65 1 0 0 0
20079 50 51 1 0 0 0
20080 51 54 1 0 0 0
20081 51 53 1 0 0 0
20082 51 52 1 0 0 0
20083 55 56 1 0 0 0
20084 56 61 1 0 0 0
20085 56 57 1 0 0 0
20086 57 60 1 0 0 0
20087 57 59 1 0 0 0
20088 57 58 1 0 0 0
20089 61 63 1 0 0 0
20090 61 62 1 0 0 0
20091 63 65 1 0 0 0
20092 63 64 1 0 0 0
20093 65 66 1 0 0 0
20094 66 67 1 0 0 0
20095 M END
20096 > <CHROM.0>
20097 -179.99678706
20098
20099 > <CHROM.1>
20100 -40.94178296,86.42903210,-177.34634599,-77.81002344,62.35080193,-111.72902634
20101 -78.20676798,-61.47406178,69.29151743,-15.43925935,75.37691388,134.74054422
20102 -8.66658904,-178.36357103,-57.38466068,-173.23709123,44.49090671,-178.13417218
20103 -59.52374707,14.66094010,-169.10675509,67.01366663,0.09404196,-1.27207369
20104 2.21118569,-0.06064788,0.34678775,2.55332893
20105
20106 > <Name>
20107 1NEM.B
20108
20109 > <RI>
20110 3.89357e+07
20111
20112 > <Rbt.Current_Directory>
20113 /tmp/tmpkSNM9f/job_working_directory/000/8/working
20114
20115 > <Rbt.Executable>
20116 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
20117
20118 > <Rbt.Library>
20119 libRbt.so (2013.1, Build901 2013/11/27)
20120
20121 > <Rbt.Parameter_File>
20122 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
20123
20124 > <Rbt.Receptor>
20125 new.prm
20126
20127 > <SCORE>
20128 -10.9881
20129
20130 > <SCORE.INTER>
20131 -33.3143
20132
20133 > <SCORE.INTER.CONST>
20134 1
20135
20136 > <SCORE.INTER.POLAR>
20137 -9.04993
20138
20139 > <SCORE.INTER.REPUL>
20140 1.18506
20141
20142 > <SCORE.INTER.ROT>
20143 9
20144
20145 > <SCORE.INTER.VDW>
20146 -22.8699
20147
20148 > <SCORE.INTER.norm>
20149 -0.793199
20150
20151 > <SCORE.INTRA>
20152 22.5255
20153
20154 > <SCORE.INTRA.DIHEDRAL>
20155 13.0413
20156
20157 > <SCORE.INTRA.DIHEDRAL.0>
20158 22.4324
20159
20160 > <SCORE.INTRA.POLAR>
20161 0.18551
20162
20163 > <SCORE.INTRA.POLAR.0>
20164 -1.83749
20165
20166 > <SCORE.INTRA.REPUL>
20167 0
20168
20169 > <SCORE.INTRA.REPUL.0>
20170 0
20171
20172 > <SCORE.INTRA.VDW>
20173 15.3741
20174
20175 > <SCORE.INTRA.VDW.0>
20176 -7.61953
20177
20178 > <SCORE.INTRA.norm>
20179 0.536322
20180
20181 > <SCORE.RESTR>
20182 0
20183
20184 > <SCORE.RESTR.CAVITY>
20185 0
20186
20187 > <SCORE.RESTR.norm>
20188 0
20189
20190 > <SCORE.SYSTEM>
20191 -0.199238
20192
20193 > <SCORE.SYSTEM.CONST>
20194 0
20195
20196 > <SCORE.SYSTEM.DIHEDRAL>
20197 0.136107
20198
20199 > <SCORE.SYSTEM.VDW>
20200 -0.267292
20201
20202 > <SCORE.SYSTEM.norm>
20203 -0.00474377
20204
20205 > <SCORE.heavy>
20206 42
20207
20208 > <SCORE.norm>
20209 -0.26162
20210
20211 $$$$
20212 1NEM.B
20213 rDOCK(R) 3D
20214 libRbt.so/2013.1/901 2013/11/27
20215 67 70 0 0 0 0 0 0 0 0999 V2000
20216 -1.4679 0.6193 -1.1230 O 0 0 0 0 0 0
20217 -1.3052 0.1606 -1.9581 H 0 0 0 0 0 0
20218 -1.2177 -0.2715 -0.0340 C 0 0 0 0 0 0
20219 0.2618 -0.6166 0.1290 C 0 0 0 0 0 0
20220 1.0580 0.5648 0.1229 O 0 0 0 0 0 0
20221 0.6190 -1.2679 1.4556 C 0 0 0 0 0 0
20222 0.1071 -2.6021 1.4251 O 0 0 0 0 0 0
20223 2.1277 -1.1206 1.3935 C 0 0 0 0 0 0
20224 2.7136 -1.9725 0.4034 O 0 0 0 0 0 0
20225 3.6634 -2.0522 0.5676 H 0 0 0 0 0 0
20226 2.2051 0.3431 0.9436 C 0 0 0 0 0 0
20227 -1.1671 -2.7883 1.9721 C 0 0 0 0 0 0
20228 -1.2198 -4.1486 2.6807 C 0 0 0 0 0 0
20229 -0.7805 -5.2244 1.7534 N 0 3 0 0 0 0
20230 -0.0850 -4.8593 1.1203 H 0 0 0 0 0 0
20231 -0.3847 -5.9861 2.2846 H 0 0 0 0 0 0
20232 -1.5737 -5.5584 1.2262 H 0 0 0 0 0 0
20233 -2.6210 -4.4191 3.2383 C 0 0 0 0 0 0
20234 -2.8704 -3.5583 4.3416 O 0 0 0 0 0 0
20235 -2.8211 -2.6378 4.0499 H 0 0 0 0 0 0
20236 -3.6937 -4.2042 2.1661 C 0 0 0 0 0 0
20237 -3.5972 -5.2074 1.1628 O 0 0 0 0 0 0
20238 -4.1093 -4.9384 0.3876 H 0 0 0 0 0 0
20239 -3.5237 -2.8231 1.5396 C 0 0 0 0 0 0
20240 -2.1957 -2.6974 0.9949 O 0 0 0 0 0 0
20241 -4.5159 -2.5451 0.4241 C 0 0 0 0 0 0
20242 -4.2116 -1.2816 -0.2836 N 0 3 0 0 0 0
20243 -4.9572 -1.0698 -0.9292 H 0 0 0 0 0 0
20244 -4.1258 -0.5328 0.3872 H 0 0 0 0 0 0
20245 -3.3449 -1.3810 -0.7904 H 0 0 0 0 0 0
20246 7.7717 3.7264 5.1845 C 0 0 0 0 0 0
20247 5.9312 2.0486 2.4414 C 0 0 0 0 0 0
20248 6.1179 0.5806 2.8168 C 0 0 0 0 0 0
20249 5.0979 -0.2558 2.1403 N 0 3 0 0 0 0
20250 4.1891 -0.0638 2.5354 H 0 0 0 0 0 0
20251 5.0878 -0.0423 1.1547 H 0 0 0 0 0 0
20252 5.3223 -1.2313 2.2708 H 0 0 0 0 0 0
20253 5.9952 0.4047 4.3244 C 0 0 0 0 0 0
20254 6.2474 -0.9491 4.6679 O 0 0 0 0 0 0
20255 5.5160 -1.5018 4.3596 H 0 0 0 0 0 0
20256 6.9941 1.3203 5.0286 C 0 0 0 0 0 0
20257 6.8383 1.2133 6.4378 O 0 0 0 0 0 0
20258 5.9593 1.5279 6.6896 H 0 0 0 0 0 0
20259 9.1008 3.5720 4.5501 N 0 3 0 0 0 0
20260 9.7532 4.2150 4.9748 H 0 0 0 0 0 0
20261 9.4275 2.6262 4.6804 H 0 0 0 0 0 0
20262 9.0274 3.7698 3.5640 H 0 0 0 0 0 0
20263 6.7562 2.7647 4.5924 C 0 0 0 0 0 0
20264 6.8490 2.8709 3.1572 O 0 0 0 0 0 0
20265 1.8827 4.4967 0.1399 C 0 0 0 0 0 0
20266 1.1085 4.8807 -1.0628 N 0 3 0 0 0 0
20267 1.4923 5.7279 -1.4536 H 0 0 0 0 0 0
20268 1.1611 4.1407 -1.7474 H 0 0 0 0 0 0
20269 0.1447 5.0344 -0.8075 H 0 0 0 0 0 0
20270 3.3763 4.6125 -0.1430 C 0 0 0 0 0 0
20271 4.1853 4.2184 1.0848 C 0 0 0 0 0 0
20272 5.5962 4.3516 0.7508 N 0 3 0 0 0 0
20273 6.1538 4.1931 1.5765 H 0 0 0 0 0 0
20274 5.8404 3.6733 0.0442 H 0 0 0 0 0 0
20275 5.7720 5.2807 0.3996 H 0 0 0 0 0 0
20276 3.8533 2.7825 1.4841 C 0 0 0 0 0 0
20277 4.6016 2.4270 2.6631 O 0 0 0 0 0 0
20278 2.3524 2.6291 1.7667 C 0 0 0 0 0 0
20279 2.0570 1.2456 2.0375 O 0 0 0 0 0 0
20280 1.5108 3.0804 0.5757 C 0 0 0 0 0 0
20281 0.1336 3.0390 0.9251 O 0 0 0 0 0 0
20282 -0.1492 2.1185 1.0153 H 0 0 0 0 0 0
20283 1 2 1 0 0 0
20284 1 3 1 0 0 0
20285 3 4 1 0 0 0
20286 4 6 1 0 0 0
20287 4 5 1 0 0 0
20288 5 11 1 0 0 0
20289 6 8 1 0 0 0
20290 6 7 1 0 0 0
20291 7 12 1 0 0 0
20292 8 11 1 0 0 0
20293 8 9 1 0 0 0
20294 9 10 1 0 0 0
20295 11 64 1 0 0 0
20296 12 13 1 0 0 0
20297 12 25 1 0 0 0
20298 13 18 1 0 0 0
20299 13 14 1 0 0 0
20300 14 17 1 0 0 0
20301 14 16 1 0 0 0
20302 14 15 1 0 0 0
20303 18 21 1 0 0 0
20304 18 19 1 0 0 0
20305 19 20 1 0 0 0
20306 21 24 1 0 0 0
20307 21 22 1 0 0 0
20308 22 23 1 0 0 0
20309 24 26 1 0 0 0
20310 24 25 1 0 0 0
20311 26 27 1 0 0 0
20312 27 30 1 0 0 0
20313 27 29 1 0 0 0
20314 27 28 1 0 0 0
20315 31 48 1 0 0 0
20316 31 44 1 0 0 0
20317 32 33 1 0 0 0
20318 32 49 1 0 0 0
20319 32 62 1 0 0 0
20320 33 38 1 0 0 0
20321 33 34 1 0 0 0
20322 34 37 1 0 0 0
20323 34 36 1 0 0 0
20324 34 35 1 0 0 0
20325 38 41 1 0 0 0
20326 38 39 1 0 0 0
20327 39 40 1 0 0 0
20328 41 48 1 0 0 0
20329 41 42 1 0 0 0
20330 42 43 1 0 0 0
20331 44 47 1 0 0 0
20332 44 46 1 0 0 0
20333 44 45 1 0 0 0
20334 48 49 1 0 0 0
20335 50 55 1 0 0 0
20336 50 65 1 0 0 0
20337 50 51 1 0 0 0
20338 51 54 1 0 0 0
20339 51 53 1 0 0 0
20340 51 52 1 0 0 0
20341 55 56 1 0 0 0
20342 56 61 1 0 0 0
20343 56 57 1 0 0 0
20344 57 60 1 0 0 0
20345 57 59 1 0 0 0
20346 57 58 1 0 0 0
20347 61 63 1 0 0 0
20348 61 62 1 0 0 0
20349 63 65 1 0 0 0
20350 63 64 1 0 0 0
20351 65 66 1 0 0 0
20352 66 67 1 0 0 0
20353 M END
20354 > <CHROM.0>
20355 58.92107207
20356
20357 > <CHROM.1>
20358 69.17317591,49.34510878,-93.53725181,-143.87740158,-163.19784711,-76.16797901
20359 32.29279044,60.54927447,-165.25351264,-172.25585958,-172.45076602,72.61458573
20360 -179.21515333,-114.83299067,-69.32499571,-70.21982861,-63.69749260,-45.38278256
20361 173.91047755,-80.73390346,-67.33153741,167.84618182,1.90848400,0.21813279
20362 1.89343487,2.76750504,0.48687560,2.59881416
20363
20364 > <Name>
20365 1NEM.B
20366
20367 > <RI>
20368 3.89357e+07
20369
20370 > <Rbt.Current_Directory>
20371 /tmp/tmpkSNM9f/job_working_directory/000/8/working
20372
20373 > <Rbt.Executable>
20374 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
20375
20376 > <Rbt.Library>
20377 libRbt.so (2013.1, Build901 2013/11/27)
20378
20379 > <Rbt.Parameter_File>
20380 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
20381
20382 > <Rbt.Receptor>
20383 new.prm
20384
20385 > <SCORE>
20386 -10.1017
20387
20388 > <SCORE.INTER>
20389 -16.2088
20390
20391 > <SCORE.INTER.CONST>
20392 1
20393
20394 > <SCORE.INTER.POLAR>
20395 -4.5077
20396
20397 > <SCORE.INTER.REPUL>
20398 1.81314
20399
20400 > <SCORE.INTER.ROT>
20401 9
20402
20403 > <SCORE.INTER.VDW>
20404 -24.3483
20405
20406 > <SCORE.INTER.norm>
20407 -0.385924
20408
20409 > <SCORE.INTRA>
20410 5.49665
20411
20412 > <SCORE.INTRA.DIHEDRAL>
20413 5.02607
20414
20415 > <SCORE.INTRA.DIHEDRAL.0>
20416 22.4324
20417
20418 > <SCORE.INTRA.POLAR>
20419 -0.601123
20420
20421 > <SCORE.INTRA.POLAR.0>
20422 -1.83749
20423
20424 > <SCORE.INTRA.REPUL>
20425 0
20426
20427 > <SCORE.INTRA.REPUL.0>
20428 0
20429
20430 > <SCORE.INTRA.VDW>
20431 5.02743
20432
20433 > <SCORE.INTRA.VDW.0>
20434 -7.61953
20435
20436 > <SCORE.INTRA.norm>
20437 0.130873
20438
20439 > <SCORE.RESTR>
20440 0.577093
20441
20442 > <SCORE.RESTR.CAVITY>
20443 0.577093
20444
20445 > <SCORE.RESTR.norm>
20446 0.0137403
20447
20448 > <SCORE.SYSTEM>
20449 0.0334213
20450
20451 > <SCORE.SYSTEM.CONST>
20452 0
20453
20454 > <SCORE.SYSTEM.DIHEDRAL>
20455 0.141633
20456
20457 > <SCORE.SYSTEM.POLAR>
20458 -0.00867639
20459
20460 > <SCORE.SYSTEM.VDW>
20461 -0.00789525
20462
20463 > <SCORE.SYSTEM.norm>
20464 0.000795745
20465
20466 > <SCORE.heavy>
20467 42
20468
20469 > <SCORE.norm>
20470 -0.240516
20471
20472 $$$$
20473 1NEM.B
20474 rDOCK(R) 3D
20475 libRbt.so/2013.1/901 2013/11/27
20476 67 70 0 0 0 0 0 0 0 0999 V2000
20477 3.8323 2.8076 -1.4041 O 0 0 0 0 0 0
20478 3.9212 3.4203 -2.1464 H 0 0 0 0 0 0
20479 3.9191 3.5325 -0.1756 C 0 0 0 0 0 0
20480 3.8203 2.6350 1.0570 C 0 0 0 0 0 0
20481 2.4818 2.1857 1.2468 O 0 0 0 0 0 0
20482 4.6104 1.3394 0.9634 C 0 0 0 0 0 0
20483 5.9948 1.6772 1.0753 O 0 0 0 0 0 0
20484 3.9969 0.6020 2.1389 C 0 0 0 0 0 0
20485 4.3829 1.1707 3.3946 O 0 0 0 0 0 0
20486 4.0044 0.6483 4.1153 H 0 0 0 0 0 0
20487 2.5185 0.8959 1.8581 C 0 0 0 0 0 0
20488 6.3716 2.3666 2.2329 C 0 0 0 0 0 0
20489 7.4365 3.4122 1.8753 C 0 0 0 0 0 0
20490 8.5596 2.7676 1.1449 N 0 3 0 0 0 0
20491 9.1381 3.4783 0.7227 H 0 0 0 0 0 0
20492 9.1130 2.2235 1.7904 H 0 0 0 0 0 0
20493 8.1901 2.1631 0.4260 H 0 0 0 0 0 0
20494 7.9236 4.1455 3.1292 C 0 0 0 0 0 0
20495 6.8951 4.9990 3.6132 O 0 0 0 0 0 0
20496 6.1426 4.4651 3.9024 H 0 0 0 0 0 0
20497 8.3288 3.1560 4.2261 C 0 0 0 0 0 0
20498 9.5030 2.4500 3.8453 O 0 0 0 0 0 0
20499 10.2696 3.0349 3.9208 H 0 0 0 0 0 0
20500 7.1887 2.1730 4.4772 C 0 0 0 0 0 0
20501 6.8516 1.4971 3.2502 O 0 0 0 0 0 0
20502 7.5253 1.1180 5.5162 C 0 0 0 0 0 0
20503 8.6524 0.2602 5.0874 N 0 3 0 0 0 0
20504 9.0231 -0.2320 5.8861 H 0 0 0 0 0 0
20505 8.3263 -0.4065 4.4039 H 0 0 0 0 0 0
20506 9.3752 0.8344 4.6801 H 0 0 0 0 0 0
20507 1.6002 0.5658 -2.9526 C 0 0 0 0 0 0
20508 -0.0207 1.4585 0.2573 C 0 0 0 0 0 0
20509 -0.8642 2.6596 -0.1633 C 0 0 0 0 0 0
20510 -1.9420 2.9011 0.8254 N 0 3 0 0 0 0
20511 -1.5536 2.8876 1.7570 H 0 0 0 0 0 0
20512 -2.3637 3.8003 0.6501 H 0 0 0 0 0 0
20513 -2.6426 2.1791 0.7425 H 0 0 0 0 0 0
20514 -1.4823 2.4130 -1.5330 C 0 0 0 0 0 0
20515 -2.1993 3.5661 -1.9462 O 0 0 0 0 0 0
20516 -2.9897 3.2967 -2.4344 H 0 0 0 0 0 0
20517 -0.3807 2.0904 -2.5401 C 0 0 0 0 0 0
20518 -0.9549 1.7909 -3.8058 O 0 0 0 0 0 0
20519 -1.6606 1.1395 -3.6935 H 0 0 0 0 0 0
20520 2.7926 0.1583 -2.1748 N 0 3 0 0 0 0
20521 3.3345 -0.5032 -2.7114 H 0 0 0 0 0 0
20522 3.3564 0.9706 -1.9738 H 0 0 0 0 0 0
20523 2.4994 -0.2701 -1.3102 H 0 0 0 0 0 0
20524 0.4272 0.8924 -2.0447 C 0 0 0 0 0 0
20525 0.9610 1.1627 -0.7326 O 0 0 0 0 0 0
20526 0.6526 -3.4138 1.7415 C 0 0 0 0 0 0
20527 1.2949 -4.7470 1.6846 N 0 3 0 0 0 0
20528 2.1935 -4.7073 2.1414 H 0 0 0 0 0 0
20529 0.7093 -5.4230 2.1526 H 0 0 0 0 0 0
20530 1.4190 -5.0197 0.7212 H 0 0 0 0 0 0
20531 -0.5505 -3.3746 0.8060 C 0 0 0 0 0 0
20532 -1.2199 -2.0082 0.8526 C 0 0 0 0 0 0
20533 -2.3565 -2.0373 -0.0570 N 0 3 0 0 0 0
20534 -3.1350 -2.4956 0.3919 H 0 0 0 0 0 0
20535 -2.6168 -1.0929 -0.3009 H 0 0 0 0 0 0
20536 -2.1050 -2.5429 -0.8928 H 0 0 0 0 0 0
20537 -0.2213 -0.9286 0.4420 C 0 0 0 0 0 0
20538 -0.8542 0.3638 0.5159 O 0 0 0 0 0 0
20539 1.0090 -0.9476 1.3597 C 0 0 0 0 0 0
20540 1.9745 0.0091 0.8830 O 0 0 0 0 0 0
20541 1.6648 -2.3259 1.3863 C 0 0 0 0 0 0
20542 2.7194 -2.3312 2.3394 O 0 0 0 0 0 0
20543 3.4766 -1.8442 1.9859 H 0 0 0 0 0 0
20544 1 2 1 0 0 0
20545 1 3 1 0 0 0
20546 3 4 1 0 0 0
20547 4 6 1 0 0 0
20548 4 5 1 0 0 0
20549 5 11 1 0 0 0
20550 6 8 1 0 0 0
20551 6 7 1 0 0 0
20552 7 12 1 0 0 0
20553 8 11 1 0 0 0
20554 8 9 1 0 0 0
20555 9 10 1 0 0 0
20556 11 64 1 0 0 0
20557 12 13 1 0 0 0
20558 12 25 1 0 0 0
20559 13 18 1 0 0 0
20560 13 14 1 0 0 0
20561 14 17 1 0 0 0
20562 14 16 1 0 0 0
20563 14 15 1 0 0 0
20564 18 21 1 0 0 0
20565 18 19 1 0 0 0
20566 19 20 1 0 0 0
20567 21 24 1 0 0 0
20568 21 22 1 0 0 0
20569 22 23 1 0 0 0
20570 24 26 1 0 0 0
20571 24 25 1 0 0 0
20572 26 27 1 0 0 0
20573 27 30 1 0 0 0
20574 27 29 1 0 0 0
20575 27 28 1 0 0 0
20576 31 48 1 0 0 0
20577 31 44 1 0 0 0
20578 32 33 1 0 0 0
20579 32 49 1 0 0 0
20580 32 62 1 0 0 0
20581 33 38 1 0 0 0
20582 33 34 1 0 0 0
20583 34 37 1 0 0 0
20584 34 36 1 0 0 0
20585 34 35 1 0 0 0
20586 38 41 1 0 0 0
20587 38 39 1 0 0 0
20588 39 40 1 0 0 0
20589 41 48 1 0 0 0
20590 41 42 1 0 0 0
20591 42 43 1 0 0 0
20592 44 47 1 0 0 0
20593 44 46 1 0 0 0
20594 44 45 1 0 0 0
20595 48 49 1 0 0 0
20596 50 55 1 0 0 0
20597 50 65 1 0 0 0
20598 50 51 1 0 0 0
20599 51 54 1 0 0 0
20600 51 53 1 0 0 0
20601 51 52 1 0 0 0
20602 55 56 1 0 0 0
20603 56 61 1 0 0 0
20604 56 57 1 0 0 0
20605 57 60 1 0 0 0
20606 57 59 1 0 0 0
20607 57 58 1 0 0 0
20608 61 63 1 0 0 0
20609 61 62 1 0 0 0
20610 63 65 1 0 0 0
20611 63 64 1 0 0 0
20612 65 66 1 0 0 0
20613 66 67 1 0 0 0
20614 M END
20615 > <CHROM.0>
20616 59.87169348
20617
20618 > <CHROM.1>
20619 -178.67962421,-73.74529249,57.34191631,-142.19202107,-177.43040874,-134.75086560
20620 166.44641455,64.73497965,74.18724591,-62.73184712,163.30064223,141.39029947
20621 148.88251835,158.20433416,47.91797785,-144.03366260,-49.64039227,167.75396681
20622 79.92386242,175.58094046,131.47488579,163.22533931,2.94612156,1.02483044
20623 1.03147109,0.00495249,-0.50814106,-0.49442383
20624
20625 > <Name>
20626 1NEM.B
20627
20628 > <RI>
20629 3.89357e+07
20630
20631 > <Rbt.Current_Directory>
20632 /tmp/tmpkSNM9f/job_working_directory/000/8/working
20633
20634 > <Rbt.Executable>
20635 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
20636
20637 > <Rbt.Library>
20638 libRbt.so (2013.1, Build901 2013/11/27)
20639
20640 > <Rbt.Parameter_File>
20641 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
20642
20643 > <Rbt.Receptor>
20644 new.prm
20645
20646 > <SCORE>
20647 -9.50087
20648
20649 > <SCORE.INTER>
20650 -20.8832
20651
20652 > <SCORE.INTER.CONST>
20653 1
20654
20655 > <SCORE.INTER.POLAR>
20656 -5.80759
20657
20658 > <SCORE.INTER.REPUL>
20659 0.450805
20660
20661 > <SCORE.INTER.ROT>
20662 9
20663
20664 > <SCORE.INTER.VDW>
20665 -17.7914
20666
20667 > <SCORE.INTER.norm>
20668 -0.497218
20669
20670 > <SCORE.INTRA>
20671 11.3377
20672
20673 > <SCORE.INTRA.DIHEDRAL>
20674 14.9763
20675
20676 > <SCORE.INTRA.DIHEDRAL.0>
20677 22.4324
20678
20679 > <SCORE.INTRA.POLAR>
20680 -1.60906
20681
20682 > <SCORE.INTRA.POLAR.0>
20683 -1.83749
20684
20685 > <SCORE.INTRA.REPUL>
20686 0.0536098
20687
20688 > <SCORE.INTRA.REPUL.0>
20689 0
20690
20691 > <SCORE.INTRA.VDW>
20692 9.05224
20693
20694 > <SCORE.INTRA.VDW.0>
20695 -7.61953
20696
20697 > <SCORE.INTRA.norm>
20698 0.269944
20699
20700 > <SCORE.RESTR>
20701 0
20702
20703 > <SCORE.RESTR.CAVITY>
20704 0
20705
20706 > <SCORE.RESTR.norm>
20707 0
20708
20709 > <SCORE.SYSTEM>
20710 0.0446342
20711
20712 > <SCORE.SYSTEM.CONST>
20713 0
20714
20715 > <SCORE.SYSTEM.DIHEDRAL>
20716 0.136185
20717
20718 > <SCORE.SYSTEM.POLAR>
20719 -0.00639538
20720
20721 > <SCORE.SYSTEM.VDW>
20722 -0.00171389
20723
20724 > <SCORE.SYSTEM.norm>
20725 0.00106272
20726
20727 > <SCORE.heavy>
20728 42
20729
20730 > <SCORE.norm>
20731 -0.226211
20732
20733 $$$$
20734 1NEM.B
20735 rDOCK(R) 3D
20736 libRbt.so/2013.1/901 2013/11/27
20737 67 70 0 0 0 0 0 0 0 0999 V2000
20738 -4.6073 1.0109 1.0468 O 0 0 0 0 0 0
20739 -5.2592 1.7007 0.8635 H 0 0 0 0 0 0
20740 -3.6130 1.0109 0.0204 C 0 0 0 0 0 0
20741 -2.6286 -0.1515 0.1409 C 0 0 0 0 0 0
20742 -1.3739 0.1888 -0.4416 O 0 0 0 0 0 0
20743 -2.2582 -0.5238 1.5677 C 0 0 0 0 0 0
20744 -3.3955 -1.1669 2.1477 O 0 0 0 0 0 0
20745 -1.0571 -1.4046 1.2788 C 0 0 0 0 0 0
20746 -1.4304 -2.6439 0.6674 O 0 0 0 0 0 0
20747 -1.8603 -2.4685 -0.1811 H 0 0 0 0 0 0
20748 -0.3438 -0.5071 0.2608 C 0 0 0 0 0 0
20749 -3.8063 -2.3599 1.5433 C 0 0 0 0 0 0
20750 -4.8730 -2.0496 0.4845 C 0 0 0 0 0 0
20751 -5.9721 -1.2495 1.0864 N 0 3 0 0 0 0
20752 -5.5837 -0.4487 1.5616 H 0 0 0 0 0 0
20753 -6.5988 -0.9376 0.3593 H 0 0 0 0 0 0
20754 -6.4799 -1.8194 1.7468 H 0 0 0 0 0 0
20755 -5.3969 -3.3390 -0.1562 C 0 0 0 0 0 0
20756 -4.3887 -3.9055 -0.9828 O 0 0 0 0 0 0
20757 -3.5691 -3.9933 -0.4773 H 0 0 0 0 0 0
20758 -5.8177 -4.3548 0.9103 C 0 0 0 0 0 0
20759 -6.9755 -3.8980 1.5980 O 0 0 0 0 0 0
20760 -7.7525 -4.0140 1.0338 H 0 0 0 0 0 0
20761 -4.6740 -4.5651 1.8986 C 0 0 0 0 0 0
20762 -4.3013 -3.3029 2.4851 O 0 0 0 0 0 0
20763 -5.0243 -5.5204 3.0258 C 0 0 0 0 0 0
20764 -4.0957 -5.3884 4.1704 N 0 3 0 0 0 0
20765 -4.5459 -5.7225 5.0090 H 0 0 0 0 0 0
20766 -3.2658 -5.9347 3.9946 H 0 0 0 0 0 0
20767 -3.8424 -4.4188 4.2872 H 0 0 0 0 0 0
20768 0.8023 3.6697 3.0688 C 0 0 0 0 0 0
20769 3.6823 1.4614 2.3233 C 0 0 0 0 0 0
20770 4.3194 1.3325 3.7048 C 0 0 0 0 0 0
20771 5.2038 0.1438 3.7532 N 0 3 0 0 0 0
20772 6.0406 0.3248 3.2185 H 0 0 0 0 0 0
20773 5.4525 -0.0515 4.7109 H 0 0 0 0 0 0
20774 4.7202 -0.6515 3.3624 H 0 0 0 0 0 0
20775 3.2395 1.2014 4.7705 C 0 0 0 0 0 0
20776 3.8412 1.1606 6.0554 O 0 0 0 0 0 0
20777 3.1564 1.0453 6.7287 H 0 0 0 0 0 0
20778 2.2819 2.3871 4.6762 C 0 0 0 0 0 0
20779 1.2312 2.2368 5.6222 O 0 0 0 0 0 0
20780 0.7376 3.0656 5.6899 H 0 0 0 0 0 0
20781 0.2006 3.6855 1.7157 N 0 3 0 0 0 0
20782 -0.0675 2.7475 1.4557 H 0 0 0 0 0 0
20783 -0.6145 4.2802 1.7173 H 0 0 0 0 0 0
20784 0.8737 4.0387 1.0529 H 0 0 0 0 0 0
20785 1.6988 2.4598 3.2662 C 0 0 0 0 0 0
20786 2.7607 2.5480 2.2944 O 0 0 0 0 0 0
20787 2.5508 1.2278 -2.1326 C 0 0 0 0 0 0
20788 2.2651 1.0811 -3.5784 N 0 3 0 0 0 0
20789 3.1236 0.8918 -4.0734 H 0 0 0 0 0 0
20790 1.6208 0.3168 -3.7182 H 0 0 0 0 0 0
20791 1.8558 1.9341 -3.9286 H 0 0 0 0 0 0
20792 3.7198 0.3319 -1.7390 C 0 0 0 0 0 0
20793 4.0236 0.4707 -0.2538 C 0 0 0 0 0 0
20794 5.1450 -0.4049 0.0558 N 0 3 0 0 0 0
20795 5.6726 -0.0172 0.8232 H 0 0 0 0 0 0
20796 4.7986 -1.3177 0.3124 H 0 0 0 0 0 0
20797 5.7405 -0.4871 -0.7542 H 0 0 0 0 0 0
20798 2.7922 0.0883 0.5641 C 0 0 0 0 0 0
20799 3.0788 0.2494 1.9670 O 0 0 0 0 0 0
20800 1.5920 0.9667 0.1842 C 0 0 0 0 0 0
20801 0.4246 0.5127 0.8954 O 0 0 0 0 0 0
20802 1.3034 0.9007 -1.3134 C 0 0 0 0 0 0
20803 0.2692 1.8203 -1.6382 O 0 0 0 0 0 0
20804 -0.0128 1.6794 -2.5525 H 0 0 0 0 0 0
20805 1 2 1 0 0 0
20806 1 3 1 0 0 0
20807 3 4 1 0 0 0
20808 4 6 1 0 0 0
20809 4 5 1 0 0 0
20810 5 11 1 0 0 0
20811 6 8 1 0 0 0
20812 6 7 1 0 0 0
20813 7 12 1 0 0 0
20814 8 11 1 0 0 0
20815 8 9 1 0 0 0
20816 9 10 1 0 0 0
20817 11 64 1 0 0 0
20818 12 13 1 0 0 0
20819 12 25 1 0 0 0
20820 13 18 1 0 0 0
20821 13 14 1 0 0 0
20822 14 17 1 0 0 0
20823 14 16 1 0 0 0
20824 14 15 1 0 0 0
20825 18 21 1 0 0 0
20826 18 19 1 0 0 0
20827 19 20 1 0 0 0
20828 21 24 1 0 0 0
20829 21 22 1 0 0 0
20830 22 23 1 0 0 0
20831 24 26 1 0 0 0
20832 24 25 1 0 0 0
20833 26 27 1 0 0 0
20834 27 30 1 0 0 0
20835 27 29 1 0 0 0
20836 27 28 1 0 0 0
20837 31 48 1 0 0 0
20838 31 44 1 0 0 0
20839 32 33 1 0 0 0
20840 32 49 1 0 0 0
20841 32 62 1 0 0 0
20842 33 38 1 0 0 0
20843 33 34 1 0 0 0
20844 34 37 1 0 0 0
20845 34 36 1 0 0 0
20846 34 35 1 0 0 0
20847 38 41 1 0 0 0
20848 38 39 1 0 0 0
20849 39 40 1 0 0 0
20850 41 48 1 0 0 0
20851 41 42 1 0 0 0
20852 42 43 1 0 0 0
20853 44 47 1 0 0 0
20854 44 46 1 0 0 0
20855 44 45 1 0 0 0
20856 48 49 1 0 0 0
20857 50 55 1 0 0 0
20858 50 65 1 0 0 0
20859 50 51 1 0 0 0
20860 51 54 1 0 0 0
20861 51 53 1 0 0 0
20862 51 52 1 0 0 0
20863 55 56 1 0 0 0
20864 56 61 1 0 0 0
20865 56 57 1 0 0 0
20866 57 60 1 0 0 0
20867 57 59 1 0 0 0
20868 57 58 1 0 0 0
20869 61 63 1 0 0 0
20870 61 62 1 0 0 0
20871 63 65 1 0 0 0
20872 63 64 1 0 0 0
20873 65 66 1 0 0 0
20874 66 67 1 0 0 0
20875 M END
20876 > <CHROM.0>
20877 61.92345515
20878
20879 > <CHROM.1>
20880 -173.41715389,-153.17517539,62.19995992,-92.45691704,61.54089495,-94.86755574
20881 51.90333836,52.21916353,75.48018424,-162.19736099,156.80551429,-177.41036332
20882 39.95767920,-162.27164654,72.63900981,-177.97590907,168.20957116,-32.16643936
20883 150.28848461,47.82555578,-88.35817424,66.89162337,-0.49414542,-0.35180229
20884 1.37106481,-3.11722495,0.51358304,1.65564137
20885
20886 > <Name>
20887 1NEM.B
20888
20889 > <RI>
20890 3.89357e+07
20891
20892 > <Rbt.Current_Directory>
20893 /tmp/tmpkSNM9f/job_working_directory/000/8/working
20894
20895 > <Rbt.Executable>
20896 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
20897
20898 > <Rbt.Library>
20899 libRbt.so (2013.1, Build901 2013/11/27)
20900
20901 > <Rbt.Parameter_File>
20902 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
20903
20904 > <Rbt.Receptor>
20905 new.prm
20906
20907 > <SCORE>
20908 -9.31175
20909
20910 > <SCORE.INTER>
20911 -18.6677
20912
20913 > <SCORE.INTER.CONST>
20914 1
20915
20916 > <SCORE.INTER.POLAR>
20917 -4.8617
20918
20919 > <SCORE.INTER.REPUL>
20920 0.824956
20921
20922 > <SCORE.INTER.ROT>
20923 9
20924
20925 > <SCORE.INTER.VDW>
20926 -20.6627
20927
20928 > <SCORE.INTER.norm>
20929 -0.44447
20930
20931 > <SCORE.INTRA>
20932 9.27239
20933
20934 > <SCORE.INTRA.DIHEDRAL>
20935 4.23461
20936
20937 > <SCORE.INTRA.DIHEDRAL.0>
20938 22.4324
20939
20940 > <SCORE.INTRA.POLAR>
20941 -0.323953
20942
20943 > <SCORE.INTRA.POLAR.0>
20944 -1.83749
20945
20946 > <SCORE.INTRA.REPUL>
20947 0
20948
20949 > <SCORE.INTRA.REPUL.0>
20950 0
20951
20952 > <SCORE.INTRA.VDW>
20953 8.25652
20954
20955 > <SCORE.INTRA.VDW.0>
20956 -7.61953
20957
20958 > <SCORE.INTRA.norm>
20959 0.220771
20960
20961 > <SCORE.RESTR>
20962 0
20963
20964 > <SCORE.RESTR.CAVITY>
20965 0
20966
20967 > <SCORE.RESTR.norm>
20968 0
20969
20970 > <SCORE.SYSTEM>
20971 0.0835844
20972
20973 > <SCORE.SYSTEM.CONST>
20974 0
20975
20976 > <SCORE.SYSTEM.DIHEDRAL>
20977 0.153659
20978
20979 > <SCORE.SYSTEM.POLAR>
20980 -0.00253268
20981
20982 > <SCORE.SYSTEM.VDW>
20983 0.0153662
20984
20985 > <SCORE.SYSTEM.norm>
20986 0.00199011
20987
20988 > <SCORE.heavy>
20989 42
20990
20991 > <SCORE.norm>
20992 -0.221708
20993
20994 $$$$
20995 1NEM.B
20996 rDOCK(R) 3D
20997 libRbt.so/2013.1/901 2013/11/27
20998 67 70 0 0 0 0 0 0 0 0999 V2000
20999 -1.8661 -0.7557 -0.5814 O 0 0 0 0 0 0
21000 -1.3068 -0.7328 -1.3695 H 0 0 0 0 0 0
21001 -1.0617 -0.5376 0.5795 C 0 0 0 0 0 0
21002 -0.0207 -1.6340 0.8007 C 0 0 0 0 0 0
21003 1.2979 -1.1053 0.6942 O 0 0 0 0 0 0
21004 -0.0350 -2.2514 2.1900 C 0 0 0 0 0 0
21005 -1.2046 -3.0683 2.2798 O 0 0 0 0 0 0
21006 1.2958 -2.9784 2.1401 C 0 0 0 0 0 0
21007 1.2673 -4.0971 1.2474 O 0 0 0 0 0 0
21008 1.0788 -3.7890 0.3501 H 0 0 0 0 0 0
21009 2.1581 -1.8552 1.5522 C 0 0 0 0 0 0
21010 -2.3649 -2.4382 2.7422 C 0 0 0 0 0 0
21011 -3.0327 -3.3233 3.8035 C 0 0 0 0 0 0
21012 -3.2438 -4.6933 3.2661 N 0 3 0 0 0 0
21013 -4.1623 -4.7546 2.8531 H 0 0 0 0 0 0
21014 -2.5458 -4.8911 2.5643 H 0 0 0 0 0 0
21015 -3.1663 -5.3642 4.0161 H 0 0 0 0 0 0
21016 -4.3441 -2.6973 4.2889 C 0 0 0 0 0 0
21017 -4.0623 -1.5455 5.0727 O 0 0 0 0 0 0
21018 -4.8917 -1.1280 5.3422 H 0 0 0 0 0 0
21019 -5.2415 -2.3094 3.1097 C 0 0 0 0 0 0
21020 -5.7194 -3.4742 2.4486 O 0 0 0 0 0 0
21021 -6.2998 -3.2158 1.7192 H 0 0 0 0 0 0
21022 -4.4562 -1.4407 2.1312 C 0 0 0 0 0 0
21023 -3.2787 -2.1461 1.6931 O 0 0 0 0 0 0
21024 -5.2555 -1.0528 0.8997 C 0 0 0 0 0 0
21025 -4.4735 -0.1961 -0.0192 N 0 3 0 0 0 0
21026 -4.2568 0.6768 0.4375 H 0 0 0 0 0 0
21027 -3.6163 -0.6660 -0.2692 H 0 0 0 0 0 0
21028 -5.0141 -0.0158 -0.8518 H 0 0 0 0 0 0
21029 4.6765 2.5713 -3.1046 C 0 0 0 0 0 0
21030 3.2457 2.3310 0.3046 C 0 0 0 0 0 0
21031 1.7509 2.3989 0.0016 C 0 0 0 0 0 0
21032 0.9710 1.8639 1.1431 N 0 3 0 0 0 0
21033 -0.0149 1.9244 0.9352 H 0 0 0 0 0 0
21034 1.2229 0.9000 1.3001 H 0 0 0 0 0 0
21035 1.1740 2.4037 1.9716 H 0 0 0 0 0 0
21036 1.4318 1.5915 -1.2496 C 0 0 0 0 0 0
21037 0.0544 1.7259 -1.5645 O 0 0 0 0 0 0
21038 -0.1612 1.1585 -2.3176 H 0 0 0 0 0 0
21039 2.2876 2.0905 -2.4118 C 0 0 0 0 0 0
21040 2.0460 1.2966 -3.5662 O 0 0 0 0 0 0
21041 1.5772 1.8238 -4.2275 H 0 0 0 0 0 0
21042 4.3435 2.0264 -4.4407 N 0 3 0 0 0 0
21043 3.5139 2.4818 -4.7927 H 0 0 0 0 0 0
21044 5.1123 2.1926 -5.0726 H 0 0 0 0 0 0
21045 4.1768 1.0345 -4.3669 H 0 0 0 0 0 0
21046 3.7640 2.0075 -2.0293 C 0 0 0 0 0 0
21047 4.0066 2.7583 -0.8222 O 0 0 0 0 0 0
21048 5.9941 -0.2114 3.9797 C 0 0 0 0 0 0
21049 6.5185 -0.3421 5.3585 N 0 3 0 0 0 0
21050 5.9717 0.2322 5.9823 H 0 0 0 0 0 0
21051 6.4597 -1.3064 5.6510 H 0 0 0 0 0 0
21052 7.4813 -0.0419 5.3821 H 0 0 0 0 0 0
21053 6.0674 1.2434 3.5300 C 0 0 0 0 0 0
21054 5.5290 1.3933 2.1140 C 0 0 0 0 0 0
21055 5.6279 2.7985 1.7457 N 0 3 0 0 0 0
21056 5.4274 2.9035 0.7627 H 0 0 0 0 0 0
21057 4.9637 3.3352 2.2841 H 0 0 0 0 0 0
21058 6.5611 3.1308 1.9360 H 0 0 0 0 0 0
21059 4.0796 0.9164 2.0584 C 0 0 0 0 0 0
21060 3.5868 1.0350 0.7095 O 0 0 0 0 0 0
21061 3.9693 -0.5448 2.5154 C 0 0 0 0 0 0
21062 2.5818 -0.9300 2.5511 O 0 0 0 0 0 0
21063 4.5627 -0.7407 3.9083 C 0 0 0 0 0 0
21064 4.5522 -2.1233 4.2383 O 0 0 0 0 0 0
21065 4.9592 -2.6295 3.5217 H 0 0 0 0 0 0
21066 1 2 1 0 0 0
21067 1 3 1 0 0 0
21068 3 4 1 0 0 0
21069 4 6 1 0 0 0
21070 4 5 1 0 0 0
21071 5 11 1 0 0 0
21072 6 8 1 0 0 0
21073 6 7 1 0 0 0
21074 7 12 1 0 0 0
21075 8 11 1 0 0 0
21076 8 9 1 0 0 0
21077 9 10 1 0 0 0
21078 11 64 1 0 0 0
21079 12 13 1 0 0 0
21080 12 25 1 0 0 0
21081 13 18 1 0 0 0
21082 13 14 1 0 0 0
21083 14 17 1 0 0 0
21084 14 16 1 0 0 0
21085 14 15 1 0 0 0
21086 18 21 1 0 0 0
21087 18 19 1 0 0 0
21088 19 20 1 0 0 0
21089 21 24 1 0 0 0
21090 21 22 1 0 0 0
21091 22 23 1 0 0 0
21092 24 26 1 0 0 0
21093 24 25 1 0 0 0
21094 26 27 1 0 0 0
21095 27 30 1 0 0 0
21096 27 29 1 0 0 0
21097 27 28 1 0 0 0
21098 31 48 1 0 0 0
21099 31 44 1 0 0 0
21100 32 33 1 0 0 0
21101 32 49 1 0 0 0
21102 32 62 1 0 0 0
21103 33 38 1 0 0 0
21104 33 34 1 0 0 0
21105 34 37 1 0 0 0
21106 34 36 1 0 0 0
21107 34 35 1 0 0 0
21108 38 41 1 0 0 0
21109 38 39 1 0 0 0
21110 39 40 1 0 0 0
21111 41 48 1 0 0 0
21112 41 42 1 0 0 0
21113 42 43 1 0 0 0
21114 44 47 1 0 0 0
21115 44 46 1 0 0 0
21116 44 45 1 0 0 0
21117 48 49 1 0 0 0
21118 50 55 1 0 0 0
21119 50 65 1 0 0 0
21120 50 51 1 0 0 0
21121 51 54 1 0 0 0
21122 51 53 1 0 0 0
21123 51 52 1 0 0 0
21124 55 56 1 0 0 0
21125 56 61 1 0 0 0
21126 56 57 1 0 0 0
21127 57 60 1 0 0 0
21128 57 59 1 0 0 0
21129 57 58 1 0 0 0
21130 61 63 1 0 0 0
21131 61 62 1 0 0 0
21132 63 65 1 0 0 0
21133 63 64 1 0 0 0
21134 65 66 1 0 0 0
21135 66 67 1 0 0 0
21136 M END
21137 > <CHROM.0>
21138 -175.27557683
21139
21140 > <CHROM.1>
21141 -63.32194395,116.08581218,-89.70721516,-133.52855545,61.32228421,-110.99718756
21142 -92.17999889,177.28292428,178.74609411,179.20162819,-63.98194782,-48.97176194
21143 76.70304030,-116.50579172,179.33230528,-175.61163310,110.70803011,59.56829212
21144 170.39475361,-77.05450737,109.60710660,-70.98410577,0.87487486,-0.44764954
21145 1.28209053,2.72629515,0.26869966,2.10535394
21146
21147 > <Name>
21148 1NEM.B
21149
21150 > <RI>
21151 3.89357e+07
21152
21153 > <Rbt.Current_Directory>
21154 /tmp/tmpkSNM9f/job_working_directory/000/8/working
21155
21156 > <Rbt.Executable>
21157 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
21158
21159 > <Rbt.Library>
21160 libRbt.so (2013.1, Build901 2013/11/27)
21161
21162 > <Rbt.Parameter_File>
21163 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
21164
21165 > <Rbt.Receptor>
21166 new.prm
21167
21168 > <SCORE>
21169 -9.22789
21170
21171 > <SCORE.INTER>
21172 -15.8966
21173
21174 > <SCORE.INTER.CONST>
21175 1
21176
21177 > <SCORE.INTER.POLAR>
21178 -5.27163
21179
21180 > <SCORE.INTER.REPUL>
21181 1.99478
21182
21183 > <SCORE.INTER.ROT>
21184 9
21185
21186 > <SCORE.INTER.VDW>
21187 -22.347
21188
21189 > <SCORE.INTER.norm>
21190 -0.37849
21191
21192 > <SCORE.INTRA>
21193 6.32791
21194
21195 > <SCORE.INTRA.DIHEDRAL>
21196 25.8197
21197
21198 > <SCORE.INTRA.DIHEDRAL.0>
21199 22.4324
21200
21201 > <SCORE.INTRA.POLAR>
21202 -2.62673
21203
21204 > <SCORE.INTRA.POLAR.0>
21205 -1.83749
21206
21207 > <SCORE.INTRA.REPUL>
21208 0.13231
21209
21210 > <SCORE.INTRA.REPUL.0>
21211 0
21212
21213 > <SCORE.INTRA.VDW>
21214 1.68739
21215
21216 > <SCORE.INTRA.VDW.0>
21217 -7.61953
21218
21219 > <SCORE.INTRA.norm>
21220 0.150665
21221
21222 > <SCORE.RESTR>
21223 0.521043
21224
21225 > <SCORE.RESTR.CAVITY>
21226 0.521043
21227
21228 > <SCORE.RESTR.norm>
21229 0.0124058
21230
21231 > <SCORE.SYSTEM>
21232 -0.180279
21233
21234 > <SCORE.SYSTEM.CONST>
21235 0
21236
21237 > <SCORE.SYSTEM.DIHEDRAL>
21238 0.241549
21239
21240 > <SCORE.SYSTEM.VDW>
21241 -0.301054
21242
21243 > <SCORE.SYSTEM.norm>
21244 -0.00429237
21245
21246 > <SCORE.heavy>
21247 42
21248
21249 > <SCORE.norm>
21250 -0.219712
21251
21252 $$$$
21253 1NEM.B
21254 rDOCK(R) 3D
21255 libRbt.so/2013.1/901 2013/11/27
21256 67 70 0 0 0 0 0 0 0 0999 V2000
21257 -1.2406 0.6039 -0.0894 O 0 0 0 0 0 0
21258 -0.7417 0.9313 0.6711 H 0 0 0 0 0 0
21259 -1.5155 -0.7876 0.0851 C 0 0 0 0 0 0
21260 -0.2699 -1.6058 0.4224 C 0 0 0 0 0 0
21261 0.9121 -0.8868 0.0828 O 0 0 0 0 0 0
21262 -0.0842 -1.8976 1.9029 C 0 0 0 0 0 0
21263 -1.0652 -2.8703 2.2704 O 0 0 0 0 0 0
21264 1.3576 -2.3689 1.8728 C 0 0 0 0 0 0
21265 1.4967 -3.6421 1.2334 O 0 0 0 0 0 0
21266 1.2876 -3.5555 0.2931 H 0 0 0 0 0 0
21267 1.9495 -1.2658 0.9876 C 0 0 0 0 0 0
21268 -2.2670 -2.3725 2.7854 C 0 0 0 0 0 0
21269 -2.8608 -3.3956 3.7632 C 0 0 0 0 0 0
21270 -2.9716 -4.7247 3.1063 N 0 3 0 0 0 0
21271 -3.8627 -4.7954 2.6387 H 0 0 0 0 0 0
21272 -2.2285 -4.8298 2.4313 H 0 0 0 0 0 0
21273 -2.8983 -5.4512 3.8032 H 0 0 0 0 0 0
21274 -4.2128 -2.9153 4.3006 C 0 0 0 0 0 0
21275 -4.0138 -1.8193 5.1836 O 0 0 0 0 0 0
21276 -3.8654 -1.0139 4.6695 H 0 0 0 0 0 0
21277 -5.1430 -2.4932 3.1592 C 0 0 0 0 0 0
21278 -5.5359 -3.6276 2.3970 O 0 0 0 0 0 0
21279 -6.1994 -4.1319 2.8879 H 0 0 0 0 0 0
21280 -4.4303 -1.4848 2.2624 C 0 0 0 0 0 0
21281 -3.2057 -2.0582 1.7650 O 0 0 0 0 0 0
21282 -5.2632 -1.0508 1.0691 C 0 0 0 0 0 0
21283 -4.4220 -0.5296 -0.0313 N 0 3 0 0 0 0
21284 -3.7675 -1.2408 -0.3200 H 0 0 0 0 0 0
21285 -5.0088 -0.2766 -0.8121 H 0 0 0 0 0 0
21286 -3.9172 0.2834 0.2882 H 0 0 0 0 0 0
21287 1.5095 3.4225 2.2372 C 0 0 0 0 0 0
21288 4.3289 1.8502 4.0555 C 0 0 0 0 0 0
21289 3.9409 2.1368 5.5041 C 0 0 0 0 0 0
21290 4.6607 1.2193 6.4193 N 0 3 0 0 0 0
21291 4.3349 0.2750 6.2741 H 0 0 0 0 0 0
21292 5.6506 1.2658 6.2319 H 0 0 0 0 0 0
21293 4.4861 1.4923 7.3753 H 0 0 0 0 0 0
21294 2.4399 1.9596 5.6902 C 0 0 0 0 0 0
21295 2.0811 2.3037 7.0196 O 0 0 0 0 0 0
21296 1.1231 2.2239 7.1262 H 0 0 0 0 0 0
21297 1.6935 2.8485 4.6978 C 0 0 0 0 0 0
21298 0.2926 2.6374 4.8179 O 0 0 0 0 0 0
21299 -0.0147 2.9885 5.6648 H 0 0 0 0 0 0
21300 0.8694 4.6022 2.8630 N 0 3 0 0 0 0
21301 0.3989 5.1455 2.1539 H 0 0 0 0 0 0
21302 0.1990 4.2950 3.5516 H 0 0 0 0 0 0
21303 1.5740 5.1695 3.3089 H 0 0 0 0 0 0
21304 2.1445 2.5157 3.2769 C 0 0 0 0 0 0
21305 3.5743 2.6653 3.1626 O 0 0 0 0 0 0
21306 5.3100 0.7285 -0.2991 C 0 0 0 0 0 0
21307 5.7096 0.3181 -1.6648 N 0 3 0 0 0 0
21308 6.4866 0.8834 -1.9722 H 0 0 0 0 0 0
21309 5.9828 -0.6537 -1.6578 H 0 0 0 0 0 0
21310 4.9319 0.4439 -2.2950 H 0 0 0 0 0 0
21311 6.3285 0.2224 0.7161 C 0 0 0 0 0 0
21312 5.9291 0.6354 2.1258 C 0 0 0 0 0 0
21313 6.9385 0.1251 3.0428 N 0 3 0 0 0 0
21314 7.1105 -0.8491 2.8454 H 0 0 0 0 0 0
21315 7.7939 0.6484 2.9269 H 0 0 0 0 0 0
21316 6.6106 0.2232 3.9916 H 0 0 0 0 0 0
21317 4.5520 0.0671 2.4607 C 0 0 0 0 0 0
21318 4.1693 0.4858 3.7853 O 0 0 0 0 0 0
21319 3.5030 0.5504 1.4497 C 0 0 0 0 0 0
21320 2.2412 -0.0846 1.7312 O 0 0 0 0 0 0
21321 3.9085 0.2093 0.0179 C 0 0 0 0 0 0
21322 2.9752 0.7818 -0.8886 O 0 0 0 0 0 0
21323 3.0204 1.7463 -0.8324 H 0 0 0 0 0 0
21324 1 2 1 0 0 0
21325 1 3 1 0 0 0
21326 3 4 1 0 0 0
21327 4 6 1 0 0 0
21328 4 5 1 0 0 0
21329 5 11 1 0 0 0
21330 6 8 1 0 0 0
21331 6 7 1 0 0 0
21332 7 12 1 0 0 0
21333 8 11 1 0 0 0
21334 8 9 1 0 0 0
21335 9 10 1 0 0 0
21336 11 64 1 0 0 0
21337 12 13 1 0 0 0
21338 12 25 1 0 0 0
21339 13 18 1 0 0 0
21340 13 14 1 0 0 0
21341 14 17 1 0 0 0
21342 14 16 1 0 0 0
21343 14 15 1 0 0 0
21344 18 21 1 0 0 0
21345 18 19 1 0 0 0
21346 19 20 1 0 0 0
21347 21 24 1 0 0 0
21348 21 22 1 0 0 0
21349 22 23 1 0 0 0
21350 24 26 1 0 0 0
21351 24 25 1 0 0 0
21352 26 27 1 0 0 0
21353 27 30 1 0 0 0
21354 27 29 1 0 0 0
21355 27 28 1 0 0 0
21356 31 48 1 0 0 0
21357 31 44 1 0 0 0
21358 32 33 1 0 0 0
21359 32 49 1 0 0 0
21360 32 62 1 0 0 0
21361 33 38 1 0 0 0
21362 33 34 1 0 0 0
21363 34 37 1 0 0 0
21364 34 36 1 0 0 0
21365 34 35 1 0 0 0
21366 38 41 1 0 0 0
21367 38 39 1 0 0 0
21368 39 40 1 0 0 0
21369 41 48 1 0 0 0
21370 41 42 1 0 0 0
21371 42 43 1 0 0 0
21372 44 47 1 0 0 0
21373 44 46 1 0 0 0
21374 44 45 1 0 0 0
21375 48 49 1 0 0 0
21376 50 55 1 0 0 0
21377 50 65 1 0 0 0
21378 50 51 1 0 0 0
21379 51 54 1 0 0 0
21380 51 53 1 0 0 0
21381 51 52 1 0 0 0
21382 55 56 1 0 0 0
21383 56 61 1 0 0 0
21384 56 57 1 0 0 0
21385 57 60 1 0 0 0
21386 57 59 1 0 0 0
21387 57 58 1 0 0 0
21388 61 63 1 0 0 0
21389 61 62 1 0 0 0
21390 63 65 1 0 0 0
21391 63 64 1 0 0 0
21392 65 66 1 0 0 0
21393 66 67 1 0 0 0
21394 M END
21395 > <CHROM.0>
21396 -56.72191276
21397
21398 > <CHROM.1>
21399 -51.22320673,-18.01474517,-93.60950841,-150.51059092,67.08449547,-108.92661052
21400 -88.62493437,78.77317995,75.51726796,-157.54029418,58.50922478,13.62461824
21401 -175.76842560,-177.68478684,-67.00849572,177.80177545,69.13193124,-74.30838838
21402 -48.89729009,48.27754143,-95.15181934,-57.24424476,0.83970274,-0.20855320
21403 2.39708966,-2.91027729,0.35680688,1.04653735
21404
21405 > <Name>
21406 1NEM.B
21407
21408 > <RI>
21409 3.89357e+07
21410
21411 > <Rbt.Current_Directory>
21412 /tmp/tmpkSNM9f/job_working_directory/000/8/working
21413
21414 > <Rbt.Executable>
21415 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
21416
21417 > <Rbt.Library>
21418 libRbt.so (2013.1, Build901 2013/11/27)
21419
21420 > <Rbt.Parameter_File>
21421 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
21422
21423 > <Rbt.Receptor>
21424 new.prm
21425
21426 > <SCORE>
21427 -8.61271
21428
21429 > <SCORE.INTER>
21430 -29.5109
21431
21432 > <SCORE.INTER.CONST>
21433 1
21434
21435 > <SCORE.INTER.POLAR>
21436 -6.02211
21437
21438 > <SCORE.INTER.REPUL>
21439 0.7929
21440
21441 > <SCORE.INTER.ROT>
21442 9
21443
21444 > <SCORE.INTER.VDW>
21445 -27.4003
21446
21447 > <SCORE.INTER.norm>
21448 -0.702641
21449
21450 > <SCORE.INTRA>
21451 20.9378
21452
21453 > <SCORE.INTRA.DIHEDRAL>
21454 14.3614
21455
21456 > <SCORE.INTRA.DIHEDRAL.0>
21457 22.4324
21458
21459 > <SCORE.INTRA.POLAR>
21460 0.904561
21461
21462 > <SCORE.INTRA.POLAR.0>
21463 -1.83749
21464
21465 > <SCORE.INTRA.REPUL>
21466 0
21467
21468 > <SCORE.INTRA.REPUL.0>
21469 0
21470
21471 > <SCORE.INTRA.VDW>
21472 10.6816
21473
21474 > <SCORE.INTRA.VDW.0>
21475 -7.61953
21476
21477 > <SCORE.INTRA.norm>
21478 0.498519
21479
21480 > <SCORE.RESTR>
21481 0
21482
21483 > <SCORE.RESTR.CAVITY>
21484 0
21485
21486 > <SCORE.RESTR.norm>
21487 0
21488
21489 > <SCORE.SYSTEM>
21490 -0.0395929
21491
21492 > <SCORE.SYSTEM.CONST>
21493 0
21494
21495 > <SCORE.SYSTEM.DIHEDRAL>
21496 0.187005
21497
21498 > <SCORE.SYSTEM.VDW>
21499 -0.133096
21500
21501 > <SCORE.SYSTEM.norm>
21502 -0.000942687
21503
21504 > <SCORE.heavy>
21505 42
21506
21507 > <SCORE.norm>
21508 -0.205064
21509
21510 $$$$
21511 1NEM.B
21512 rDOCK(R) 3D
21513 libRbt.so/2013.1/901 2013/11/27
21514 67 70 0 0 0 0 0 0 0 0999 V2000
21515 -4.6631 0.4093 1.8400 O 0 0 0 0 0 0
21516 -5.2820 1.1254 1.6436 H 0 0 0 0 0 0
21517 -5.3096 -0.8484 1.6343 C 0 0 0 0 0 0
21518 -4.3588 -2.0378 1.7614 C 0 0 0 0 0 0
21519 -3.3014 -1.9410 0.8116 O 0 0 0 0 0 0
21520 -3.6241 -2.1235 3.0897 C 0 0 0 0 0 0
21521 -4.5767 -2.5256 4.0768 O 0 0 0 0 0 0
21522 -2.5690 -3.1462 2.7117 C 0 0 0 0 0 0
21523 -3.1253 -4.4514 2.5216 O 0 0 0 0 0 0
21524 -3.6769 -4.4545 1.7271 H 0 0 0 0 0 0
21525 -2.1370 -2.5548 1.3647 C 0 0 0 0 0 0
21526 -4.9007 -3.8862 4.1054 C 0 0 0 0 0 0
21527 -6.4185 -4.0485 3.9466 C 0 0 0 0 0 0
21528 -7.1287 -3.2211 4.9573 N 0 3 0 0 0 0
21529 -8.0562 -3.0056 4.6237 H 0 0 0 0 0 0
21530 -7.1940 -3.7322 5.8252 H 0 0 0 0 0 0
21531 -6.6177 -2.3641 5.1091 H 0 0 0 0 0 0
21532 -6.8218 -5.5237 4.0382 C 0 0 0 0 0 0
21533 -6.3789 -6.2130 2.8766 O 0 0 0 0 0 0
21534 -6.8033 -5.8335 2.0951 H 0 0 0 0 0 0
21535 -6.2259 -6.1834 5.2857 C 0 0 0 0 0 0
21536 -6.8322 -5.6579 6.4597 O 0 0 0 0 0 0
21537 -6.5054 -6.1372 7.2336 H 0 0 0 0 0 0
21538 -4.7197 -5.9413 5.3244 C 0 0 0 0 0 0
21539 -4.4549 -4.5253 5.2946 O 0 0 0 0 0 0
21540 -4.0520 -6.5169 6.5609 C 0 0 0 0 0 0
21541 -2.9735 -5.6384 7.0659 N 0 3 0 0 0 0
21542 -3.2992 -4.6839 7.0863 H 0 0 0 0 0 0
21543 -2.7154 -5.9250 7.9982 H 0 0 0 0 0 0
21544 -2.1715 -5.7079 6.4578 H 0 0 0 0 0 0
21545 2.7105 2.3469 -2.9824 C 0 0 0 0 0 0
21546 0.5887 1.6930 -0.0163 C 0 0 0 0 0 0
21547 -0.6851 2.4449 -0.3945 C 0 0 0 0 0 0
21548 -1.8289 1.9541 0.4107 N 0 3 0 0 0 0
21549 -1.6465 2.1182 1.3898 H 0 0 0 0 0 0
21550 -2.6670 2.4445 0.1382 H 0 0 0 0 0 0
21551 -1.9518 0.9647 0.2525 H 0 0 0 0 0 0
21552 -0.9896 2.2506 -1.8739 C 0 0 0 0 0 0
21553 -2.1306 3.0163 -2.2296 O 0 0 0 0 0 0
21554 -1.8896 3.9519 -2.2761 H 0 0 0 0 0 0
21555 0.2152 2.6859 -2.7050 C 0 0 0 0 0 0
21556 -0.0347 2.4430 -4.0834 O 0 0 0 0 0 0
21557 0.3531 3.1543 -4.6114 H 0 0 0 0 0 0
21558 2.8048 1.7422 -4.3309 N 0 3 0 0 0 0
21559 3.1617 0.8010 -4.2535 H 0 0 0 0 0 0
21560 1.8892 1.7212 -4.7545 H 0 0 0 0 0 0
21561 3.4276 2.2920 -4.9028 H 0 0 0 0 0 0
21562 1.4499 1.9045 -2.2600 C 0 0 0 0 0 0
21563 1.6744 2.0938 -0.8481 O 0 0 0 0 0 0
21564 2.2724 -2.8967 1.9396 C 0 0 0 0 0 0
21565 2.8715 -3.7045 3.0267 N 0 3 0 0 0 0
21566 3.8734 -3.7324 2.9122 H 0 0 0 0 0 0
21567 2.6464 -3.2884 3.9184 H 0 0 0 0 0 0
21568 2.5026 -4.6428 2.9911 H 0 0 0 0 0 0
21569 3.0127 -1.5706 1.8073 C 0 0 0 0 0 0
21570 2.4058 -0.7280 0.6941 C 0 0 0 0 0 0
21571 3.1553 0.5181 0.6188 N 0 3 0 0 0 0
21572 2.8287 1.0600 -0.1669 H 0 0 0 0 0 0
21573 3.0206 1.0439 1.4698 H 0 0 0 0 0 0
21574 4.1361 0.3135 0.5019 H 0 0 0 0 0 0
21575 0.9325 -0.4602 0.9925 C 0 0 0 0 0 0
21576 0.3587 0.3135 -0.0791 O 0 0 0 0 0 0
21577 0.1590 -1.7776 1.1419 C 0 0 0 0 0 0
21578 -1.1998 -1.4921 1.5250 O 0 0 0 0 0 0
21579 0.7846 -2.6750 2.2068 C 0 0 0 0 0 0
21580 0.1148 -3.9286 2.2239 O 0 0 0 0 0 0
21581 0.4844 -4.4828 2.9251 H 0 0 0 0 0 0
21582 1 2 1 0 0 0
21583 1 3 1 0 0 0
21584 3 4 1 0 0 0
21585 4 6 1 0 0 0
21586 4 5 1 0 0 0
21587 5 11 1 0 0 0
21588 6 8 1 0 0 0
21589 6 7 1 0 0 0
21590 7 12 1 0 0 0
21591 8 11 1 0 0 0
21592 8 9 1 0 0 0
21593 9 10 1 0 0 0
21594 11 64 1 0 0 0
21595 12 13 1 0 0 0
21596 12 25 1 0 0 0
21597 13 18 1 0 0 0
21598 13 14 1 0 0 0
21599 14 17 1 0 0 0
21600 14 16 1 0 0 0
21601 14 15 1 0 0 0
21602 18 21 1 0 0 0
21603 18 19 1 0 0 0
21604 19 20 1 0 0 0
21605 21 24 1 0 0 0
21606 21 22 1 0 0 0
21607 22 23 1 0 0 0
21608 24 26 1 0 0 0
21609 24 25 1 0 0 0
21610 26 27 1 0 0 0
21611 27 30 1 0 0 0
21612 27 29 1 0 0 0
21613 27 28 1 0 0 0
21614 31 48 1 0 0 0
21615 31 44 1 0 0 0
21616 32 33 1 0 0 0
21617 32 49 1 0 0 0
21618 32 62 1 0 0 0
21619 33 38 1 0 0 0
21620 33 34 1 0 0 0
21621 34 37 1 0 0 0
21622 34 36 1 0 0 0
21623 34 35 1 0 0 0
21624 38 41 1 0 0 0
21625 38 39 1 0 0 0
21626 39 40 1 0 0 0
21627 41 48 1 0 0 0
21628 41 42 1 0 0 0
21629 42 43 1 0 0 0
21630 44 47 1 0 0 0
21631 44 46 1 0 0 0
21632 44 45 1 0 0 0
21633 48 49 1 0 0 0
21634 50 55 1 0 0 0
21635 50 65 1 0 0 0
21636 50 51 1 0 0 0
21637 51 54 1 0 0 0
21638 51 53 1 0 0 0
21639 51 52 1 0 0 0
21640 55 56 1 0 0 0
21641 56 61 1 0 0 0
21642 56 57 1 0 0 0
21643 57 60 1 0 0 0
21644 57 59 1 0 0 0
21645 57 58 1 0 0 0
21646 61 63 1 0 0 0
21647 61 62 1 0 0 0
21648 63 65 1 0 0 0
21649 63 64 1 0 0 0
21650 65 66 1 0 0 0
21651 66 67 1 0 0 0
21652 M END
21653 > <CHROM.0>
21654 59.69941913
21655
21656 > <CHROM.1>
21657 173.20486177,-59.41360648,78.51745870,-123.84042237,68.80140066,-137.32975963
21658 155.59141787,-61.56889442,174.96989042,-142.34720064,45.90873140,-80.24171055
21659 -81.00845307,-138.43403315,61.17263955,74.42596422,143.19602015,-48.93137551
21660 174.81978501,-81.87682816,163.98160792,60.34313409,-1.82155728,-1.66856422
21661 1.68057114,2.18600430,-0.07625565,2.41245273
21662
21663 > <Name>
21664 1NEM.B
21665
21666 > <RI>
21667 3.89357e+07
21668
21669 > <Rbt.Current_Directory>
21670 /tmp/tmpkSNM9f/job_working_directory/000/8/working
21671
21672 > <Rbt.Executable>
21673 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
21674
21675 > <Rbt.Library>
21676 libRbt.so (2013.1, Build901 2013/11/27)
21677
21678 > <Rbt.Parameter_File>
21679 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
21680
21681 > <Rbt.Receptor>
21682 new.prm
21683
21684 > <SCORE>
21685 -8.35781
21686
21687 > <SCORE.INTER>
21688 -23.8693
21689
21690 > <SCORE.INTER.CONST>
21691 1
21692
21693 > <SCORE.INTER.POLAR>
21694 -5.93368
21695
21696 > <SCORE.INTER.REPUL>
21697 1.28916
21698
21699 > <SCORE.INTER.ROT>
21700 9
21701
21702 > <SCORE.INTER.VDW>
21703 -24.5406
21704
21705 > <SCORE.INTER.norm>
21706 -0.568317
21707
21708 > <SCORE.INTRA>
21709 13.779
21710
21711 > <SCORE.INTRA.DIHEDRAL>
21712 16.2315
21713
21714 > <SCORE.INTRA.DIHEDRAL.0>
21715 22.4324
21716
21717 > <SCORE.INTRA.POLAR>
21718 -0.551514
21719
21720 > <SCORE.INTRA.POLAR.0>
21721 -1.83749
21722
21723 > <SCORE.INTRA.REPUL>
21724 0.037579
21725
21726 > <SCORE.INTRA.REPUL.0>
21727 0
21728
21729 > <SCORE.INTRA.VDW>
21730 7.35051
21731
21732 > <SCORE.INTRA.VDW.0>
21733 -7.61953
21734
21735 > <SCORE.INTRA.norm>
21736 0.328071
21737
21738 > <SCORE.RESTR>
21739 1.69025
21740
21741 > <SCORE.RESTR.CAVITY>
21742 1.69025
21743
21744 > <SCORE.RESTR.norm>
21745 0.0402441
21746
21747 > <SCORE.SYSTEM>
21748 0.0422759
21749
21750 > <SCORE.SYSTEM.CONST>
21751 0
21752
21753 > <SCORE.SYSTEM.DIHEDRAL>
21754 0.136536
21755
21756 > <SCORE.SYSTEM.POLAR>
21757 -0.00678703
21758
21759 > <SCORE.SYSTEM.VDW>
21760 -0.00291603
21761
21762 > <SCORE.SYSTEM.norm>
21763 0.00100657
21764
21765 > <SCORE.heavy>
21766 42
21767
21768 > <SCORE.norm>
21769 -0.198995
21770
21771 $$$$
21772 1NEM.B
21773 rDOCK(R) 3D
21774 libRbt.so/2013.1/901 2013/11/27
21775 67 70 0 0 0 0 0 0 0 0999 V2000
21776 5.8654 2.8440 0.4907 O 0 0 0 0 0 0
21777 5.3727 3.3019 -0.2036 H 0 0 0 0 0 0
21778 5.6419 3.4965 1.7423 C 0 0 0 0 0 0
21779 4.2331 3.2733 2.2902 C 0 0 0 0 0 0
21780 3.3592 2.8170 1.2618 O 0 0 0 0 0 0
21781 4.1275 2.1821 3.3436 C 0 0 0 0 0 0
21782 4.7270 2.6865 4.5392 O 0 0 0 0 0 0
21783 2.6197 2.0147 3.3614 C 0 0 0 0 0 0
21784 1.9576 3.1430 3.9425 O 0 0 0 0 0 0
21785 2.1310 3.9297 3.4073 H 0 0 0 0 0 0
21786 2.3673 1.9750 1.8496 C 0 0 0 0 0 0
21787 5.0475 1.7391 5.5175 C 0 0 0 0 0 0
21788 5.5122 2.4621 6.7890 C 0 0 0 0 0 0
21789 6.6086 3.4122 6.4640 N 0 3 0 0 0 0
21790 7.2410 3.4765 7.2475 H 0 0 0 0 0 0
21791 7.1107 3.0824 5.6529 H 0 0 0 0 0 0
21792 6.2181 4.3227 6.2708 H 0 0 0 0 0 0
21793 5.9351 1.4563 7.8646 C 0 0 0 0 0 0
21794 4.7877 0.7860 8.3694 O 0 0 0 0 0 0
21795 4.3637 0.2905 7.6555 H 0 0 0 0 0 0
21796 6.9243 0.4300 7.3035 C 0 0 0 0 0 0
21797 8.1668 1.0537 7.0048 O 0 0 0 0 0 0
21798 8.0915 1.5403 6.1722 H 0 0 0 0 0 0
21799 6.3445 -0.2058 6.0432 C 0 0 0 0 0 0
21800 6.0391 0.8199 5.0786 O 0 0 0 0 0 0
21801 7.2854 -1.2010 5.3871 C 0 0 0 0 0 0
21802 6.6735 -1.8407 4.2013 N 0 3 0 0 0 0
21803 6.3698 -2.7723 4.4409 H 0 0 0 0 0 0
21804 5.8798 -1.2966 3.8979 H 0 0 0 0 0 0
21805 7.3534 -1.8887 3.4574 H 0 0 0 0 0 0
21806 -4.3352 -0.2013 0.0827 C 0 0 0 0 0 0
21807 -0.7011 0.0739 -0.5844 C 0 0 0 0 0 0
21808 -0.6186 1.4726 -1.1910 C 0 0 0 0 0 0
21809 0.7703 1.9847 -1.1127 N 0 3 0 0 0 0
21810 1.2763 1.7142 -1.9432 H 0 0 0 0 0 0
21811 0.7543 2.9907 -1.0417 H 0 0 0 0 0 0
21812 1.2264 1.5974 -0.2997 H 0 0 0 0 0 0
21813 -1.5489 2.4224 -0.4484 C 0 0 0 0 0 0
21814 -1.5216 3.6982 -1.0697 O 0 0 0 0 0 0
21815 -1.9853 4.3384 -0.5123 H 0 0 0 0 0 0
21816 -2.9692 1.8615 -0.4625 C 0 0 0 0 0 0
21817 -3.8309 2.7075 0.2880 O 0 0 0 0 0 0
21818 -3.7185 2.5268 1.2313 H 0 0 0 0 0 0
21819 -4.2511 -1.6516 0.3700 N 0 3 0 0 0 0
21820 -5.1338 -2.0899 0.1505 H 0 0 0 0 0 0
21821 -3.5217 -2.0638 -0.1922 H 0 0 0 0 0 0
21822 -4.0414 -1.7889 1.3469 H 0 0 0 0 0 0
21823 -2.9688 0.4591 0.1431 C 0 0 0 0 0 0
21824 -2.0487 -0.3899 -0.5726 O 0 0 0 0 0 0
21825 2.2209 -2.7500 2.8123 C 0 0 0 0 0 0
21826 3.2180 -3.8095 3.0892 N 0 3 0 0 0 0
21827 3.9424 -3.7813 2.3877 H 0 0 0 0 0 0
21828 3.6258 -3.6581 4.0001 H 0 0 0 0 0 0
21829 2.7653 -4.7109 3.0693 H 0 0 0 0 0 0
21830 1.1814 -3.2592 1.8202 C 0 0 0 0 0 0
21831 0.1505 -2.1790 1.5242 C 0 0 0 0 0 0
21832 -0.8097 -2.7266 0.5763 N 0 3 0 0 0 0
21833 -1.4813 -2.0156 0.3292 H 0 0 0 0 0 0
21834 -0.3249 -3.0350 -0.2537 H 0 0 0 0 0 0
21835 -1.2876 -3.5092 0.9967 H 0 0 0 0 0 0
21836 0.8433 -0.9468 0.9470 C 0 0 0 0 0 0
21837 -0.1352 0.0807 0.6961 O 0 0 0 0 0 0
21838 1.9052 -0.4139 1.9190 C 0 0 0 0 0 0
21839 2.6097 0.6808 1.3025 O 0 0 0 0 0 0
21840 2.9175 -1.4954 2.2881 C 0 0 0 0 0 0
21841 3.8041 -0.9963 3.2808 O 0 0 0 0 0 0
21842 3.3742 -1.0343 4.1463 H 0 0 0 0 0 0
21843 1 2 1 0 0 0
21844 1 3 1 0 0 0
21845 3 4 1 0 0 0
21846 4 6 1 0 0 0
21847 4 5 1 0 0 0
21848 5 11 1 0 0 0
21849 6 8 1 0 0 0
21850 6 7 1 0 0 0
21851 7 12 1 0 0 0
21852 8 11 1 0 0 0
21853 8 9 1 0 0 0
21854 9 10 1 0 0 0
21855 11 64 1 0 0 0
21856 12 13 1 0 0 0
21857 12 25 1 0 0 0
21858 13 18 1 0 0 0
21859 13 14 1 0 0 0
21860 14 17 1 0 0 0
21861 14 16 1 0 0 0
21862 14 15 1 0 0 0
21863 18 21 1 0 0 0
21864 18 19 1 0 0 0
21865 19 20 1 0 0 0
21866 21 24 1 0 0 0
21867 21 22 1 0 0 0
21868 22 23 1 0 0 0
21869 24 26 1 0 0 0
21870 24 25 1 0 0 0
21871 26 27 1 0 0 0
21872 27 30 1 0 0 0
21873 27 29 1 0 0 0
21874 27 28 1 0 0 0
21875 31 48 1 0 0 0
21876 31 44 1 0 0 0
21877 32 33 1 0 0 0
21878 32 49 1 0 0 0
21879 32 62 1 0 0 0
21880 33 38 1 0 0 0
21881 33 34 1 0 0 0
21882 34 37 1 0 0 0
21883 34 36 1 0 0 0
21884 34 35 1 0 0 0
21885 38 41 1 0 0 0
21886 38 39 1 0 0 0
21887 39 40 1 0 0 0
21888 41 48 1 0 0 0
21889 41 42 1 0 0 0
21890 42 43 1 0 0 0
21891 44 47 1 0 0 0
21892 44 46 1 0 0 0
21893 44 45 1 0 0 0
21894 48 49 1 0 0 0
21895 50 55 1 0 0 0
21896 50 65 1 0 0 0
21897 50 51 1 0 0 0
21898 51 54 1 0 0 0
21899 51 53 1 0 0 0
21900 51 52 1 0 0 0
21901 55 56 1 0 0 0
21902 56 61 1 0 0 0
21903 56 57 1 0 0 0
21904 57 60 1 0 0 0
21905 57 59 1 0 0 0
21906 57 58 1 0 0 0
21907 61 63 1 0 0 0
21908 61 62 1 0 0 0
21909 63 65 1 0 0 0
21910 63 64 1 0 0 0
21911 65 66 1 0 0 0
21912 66 67 1 0 0 0
21913 M END
21914 > <CHROM.0>
21915 -63.68731971
21916
21917 > <CHROM.1>
21918 71.61733862,-17.48743842,-163.99136084,-172.95219836,62.70480217,168.76416225
21919 -147.73113699,62.14302341,-77.73111385,177.63915320,-102.65651203,166.47929561
21920 -169.22438894,-129.50754201,89.54675933,-170.07183567,-79.48061885,85.63212075
21921 -177.37499759,-91.01556004,110.33015968,-42.69587680,2.34552662,0.67216391
21922 2.57886685,-0.06444793,-0.62682731,-0.21465243
21923
21924 > <Name>
21925 1NEM.B
21926
21927 > <RI>
21928 3.89357e+07
21929
21930 > <Rbt.Current_Directory>
21931 /tmp/tmpkSNM9f/job_working_directory/000/8/working
21932
21933 > <Rbt.Executable>
21934 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
21935
21936 > <Rbt.Library>
21937 libRbt.so (2013.1, Build901 2013/11/27)
21938
21939 > <Rbt.Parameter_File>
21940 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
21941
21942 > <Rbt.Receptor>
21943 new.prm
21944
21945 > <SCORE>
21946 -8.01467
21947
21948 > <SCORE.INTER>
21949 -17.3393
21950
21951 > <SCORE.INTER.CONST>
21952 1
21953
21954 > <SCORE.INTER.POLAR>
21955 -4.70528
21956
21957 > <SCORE.INTER.REPUL>
21958 0.646506
21959
21960 > <SCORE.INTER.ROT>
21961 9
21962
21963 > <SCORE.INTER.VDW>
21964 -18.9738
21965
21966 > <SCORE.INTER.norm>
21967 -0.41284
21968
21969 > <SCORE.INTRA>
21970 9.37494
21971
21972 > <SCORE.INTRA.DIHEDRAL>
21973 16.5959
21974
21975 > <SCORE.INTRA.DIHEDRAL.0>
21976 22.4324
21977
21978 > <SCORE.INTRA.POLAR>
21979 -0.658439
21980
21981 > <SCORE.INTRA.POLAR.0>
21982 -1.83749
21983
21984 > <SCORE.INTRA.REPUL>
21985 0.0512163
21986
21987 > <SCORE.INTRA.REPUL.0>
21988 0
21989
21990 > <SCORE.INTRA.VDW>
21991 3.05959
21992
21993 > <SCORE.INTRA.VDW.0>
21994 -7.61953
21995
21996 > <SCORE.INTRA.norm>
21997 0.223213
21998
21999 > <SCORE.RESTR>
22000 0.049046
22001
22002 > <SCORE.RESTR.CAVITY>
22003 0.049046
22004
22005 > <SCORE.RESTR.norm>
22006 0.00116776
22007
22008 > <SCORE.SYSTEM>
22009 -0.0993883
22010
22011 > <SCORE.SYSTEM.CONST>
22012 0
22013
22014 > <SCORE.SYSTEM.DIHEDRAL>
22015 0.200465
22016
22017 > <SCORE.SYSTEM.VDW>
22018 -0.199621
22019
22020 > <SCORE.SYSTEM.norm>
22021 -0.00236639
22022
22023 > <SCORE.heavy>
22024 42
22025
22026 > <SCORE.norm>
22027 -0.190826
22028
22029 $$$$
22030 1NEM.B
22031 rDOCK(R) 3D
22032 libRbt.so/2013.1/901 2013/11/27
22033 67 70 0 0 0 0 0 0 0 0999 V2000
22034 -4.4157 -2.1018 -0.5907 O 0 0 0 0 0 0
22035 -4.4453 -2.9510 -1.0514 H 0 0 0 0 0 0
22036 -4.1267 -2.3201 0.7917 C 0 0 0 0 0 0
22037 -2.8327 -3.1010 1.0165 C 0 0 0 0 0 0
22038 -1.7767 -2.5642 0.2251 O 0 0 0 0 0 0
22039 -2.2807 -3.0206 2.4308 C 0 0 0 0 0 0
22040 -3.1339 -3.8075 3.2651 O 0 0 0 0 0 0
22041 -0.8903 -3.5711 2.1744 C 0 0 0 0 0 0
22042 -0.9102 -4.9704 1.8733 O 0 0 0 0 0 0
22043 -0.0528 -5.3600 2.0937 H 0 0 0 0 0 0
22044 -0.5440 -2.7651 0.9169 C 0 0 0 0 0 0
22045 -4.4709 -3.4023 3.3395 C 0 0 0 0 0 0
22046 -4.5927 -2.2396 4.3338 C 0 0 0 0 0 0
22047 -3.9864 -2.6175 5.6376 N 0 3 0 0 0 0
22048 -3.8358 -1.7877 6.1915 H 0 0 0 0 0 0
22049 -4.6083 -3.2419 6.1299 H 0 0 0 0 0 0
22050 -3.1038 -3.0798 5.4765 H 0 0 0 0 0 0
22051 -6.0545 -1.8090 4.4929 C 0 0 0 0 0 0
22052 -6.4940 -1.1629 3.3055 O 0 0 0 0 0 0
22053 -6.4329 -1.7783 2.5621 H 0 0 0 0 0 0
22054 -6.9562 -3.0117 4.7875 C 0 0 0 0 0 0
22055 -6.6790 -3.5317 6.0817 O 0 0 0 0 0 0
22056 -7.0322 -2.9314 6.7528 H 0 0 0 0 0 0
22057 -6.7317 -4.0920 3.7333 C 0 0 0 0 0 0
22058 -5.3401 -4.4648 3.7092 O 0 0 0 0 0 0
22059 -7.5491 -5.3479 3.9789 C 0 0 0 0 0 0
22060 -7.0335 -6.1269 5.1266 N 0 3 0 0 0 0
22061 -6.1366 -6.5227 4.8886 H 0 0 0 0 0 0
22062 -6.9311 -5.5200 5.9260 H 0 0 0 0 0 0
22063 -7.6812 -6.8684 5.3472 H 0 0 0 0 0 0
22064 -0.6584 3.4904 1.5006 C 0 0 0 0 0 0
22065 -0.1309 0.6154 -0.7761 C 0 0 0 0 0 0
22066 -0.3539 1.2725 -2.1361 C 0 0 0 0 0 0
22067 0.2485 0.4469 -3.2099 N 0 3 0 0 0 0
22068 0.3459 1.0023 -4.0471 H 0 0 0 0 0 0
22069 1.1565 0.1218 -2.9148 H 0 0 0 0 0 0
22070 -0.3473 -0.3456 -3.3992 H 0 0 0 0 0 0
22071 0.2712 2.6610 -2.1568 C 0 0 0 0 0 0
22072 -0.0096 3.2910 -3.3973 O 0 0 0 0 0 0
22073 -0.9668 3.3791 -3.5050 H 0 0 0 0 0 0
22074 -0.2919 3.4921 -1.0061 C 0 0 0 0 0 0
22075 0.3375 4.7666 -0.9766 O 0 0 0 0 0 0
22076 0.1308 5.2470 -1.7900 H 0 0 0 0 0 0
22077 -1.0285 4.8820 1.1551 N 0 3 0 0 0 0
22078 -0.2640 5.3214 0.6634 H 0 0 0 0 0 0
22079 -1.8478 4.8755 0.5662 H 0 0 0 0 0 0
22080 -1.2252 5.3968 1.9997 H 0 0 0 0 0 0
22081 -0.0460 2.7655 0.3148 C 0 0 0 0 0 0
22082 -0.6264 1.4461 0.2705 O 0 0 0 0 0 0
22083 3.3647 -1.1831 2.7369 C 0 0 0 0 0 0
22084 3.8346 -1.3571 4.1306 N 0 3 0 0 0 0
22085 4.8359 -1.2388 4.1653 H 0 0 0 0 0 0
22086 3.3939 -0.6687 4.7227 H 0 0 0 0 0 0
22087 3.5937 -2.2820 4.4538 H 0 0 0 0 0 0
22088 3.6480 0.2386 2.2652 C 0 0 0 0 0 0
22089 3.1678 0.4328 0.8338 C 0 0 0 0 0 0
22090 3.4677 1.8036 0.4449 N 0 3 0 0 0 0
22091 3.0383 2.4403 1.0990 H 0 0 0 0 0 0
22092 4.4675 1.9428 0.4462 H 0 0 0 0 0 0
22093 3.1055 1.9771 -0.4804 H 0 0 0 0 0 0
22094 1.6682 0.1585 0.7494 C 0 0 0 0 0 0
22095 1.2272 0.3168 -0.6133 O 0 0 0 0 0 0
22096 1.3471 -1.2643 1.2276 C 0 0 0 0 0 0
22097 -0.0806 -1.4545 1.2345 O 0 0 0 0 0 0
22098 1.8760 -1.5122 2.6381 C 0 0 0 0 0 0
22099 1.6676 -2.8734 2.9905 O 0 0 0 0 0 0
22100 2.1963 -3.4411 2.4130 H 0 0 0 0 0 0
22101 1 2 1 0 0 0
22102 1 3 1 0 0 0
22103 3 4 1 0 0 0
22104 4 6 1 0 0 0
22105 4 5 1 0 0 0
22106 5 11 1 0 0 0
22107 6 8 1 0 0 0
22108 6 7 1 0 0 0
22109 7 12 1 0 0 0
22110 8 11 1 0 0 0
22111 8 9 1 0 0 0
22112 9 10 1 0 0 0
22113 11 64 1 0 0 0
22114 12 13 1 0 0 0
22115 12 25 1 0 0 0
22116 13 18 1 0 0 0
22117 13 14 1 0 0 0
22118 14 17 1 0 0 0
22119 14 16 1 0 0 0
22120 14 15 1 0 0 0
22121 18 21 1 0 0 0
22122 18 19 1 0 0 0
22123 19 20 1 0 0 0
22124 21 24 1 0 0 0
22125 21 22 1 0 0 0
22126 22 23 1 0 0 0
22127 24 26 1 0 0 0
22128 24 25 1 0 0 0
22129 26 27 1 0 0 0
22130 27 30 1 0 0 0
22131 27 29 1 0 0 0
22132 27 28 1 0 0 0
22133 31 48 1 0 0 0
22134 31 44 1 0 0 0
22135 32 33 1 0 0 0
22136 32 49 1 0 0 0
22137 32 62 1 0 0 0
22138 33 38 1 0 0 0
22139 33 34 1 0 0 0
22140 34 37 1 0 0 0
22141 34 36 1 0 0 0
22142 34 35 1 0 0 0
22143 38 41 1 0 0 0
22144 38 39 1 0 0 0
22145 39 40 1 0 0 0
22146 41 48 1 0 0 0
22147 41 42 1 0 0 0
22148 42 43 1 0 0 0
22149 44 47 1 0 0 0
22150 44 46 1 0 0 0
22151 44 45 1 0 0 0
22152 48 49 1 0 0 0
22153 50 55 1 0 0 0
22154 50 65 1 0 0 0
22155 50 51 1 0 0 0
22156 51 54 1 0 0 0
22157 51 53 1 0 0 0
22158 51 52 1 0 0 0
22159 55 56 1 0 0 0
22160 56 61 1 0 0 0
22161 56 57 1 0 0 0
22162 57 60 1 0 0 0
22163 57 59 1 0 0 0
22164 57 58 1 0 0 0
22165 61 63 1 0 0 0
22166 61 62 1 0 0 0
22167 63 65 1 0 0 0
22168 63 64 1 0 0 0
22169 65 66 1 0 0 0
22170 66 67 1 0 0 0
22171 M END
22172 > <CHROM.0>
22173 -178.86109060
22174
22175 > <CHROM.1>
22176 56.14616388,47.32495964,-61.13002516,-80.66999009,-155.45047040,-146.25687130
22177 164.28603173,60.95554326,73.25491160,-72.30535325,-68.76775243,-15.04511934
22178 -46.80664507,158.23815016,-163.05914885,60.78779559,63.32388152,-63.36678941
22179 -56.36880873,-155.99747026,146.30015024,-57.40040564,-1.53402610,-1.03411491
22180 1.64164815,2.33164879,-0.00625032,2.49093461
22181
22182 > <Name>
22183 1NEM.B
22184
22185 > <RI>
22186 3.89357e+07
22187
22188 > <Rbt.Current_Directory>
22189 /tmp/tmpkSNM9f/job_working_directory/000/8/working
22190
22191 > <Rbt.Executable>
22192 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
22193
22194 > <Rbt.Library>
22195 libRbt.so (2013.1, Build901 2013/11/27)
22196
22197 > <Rbt.Parameter_File>
22198 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
22199
22200 > <Rbt.Receptor>
22201 new.prm
22202
22203 > <SCORE>
22204 -7.95413
22205
22206 > <SCORE.INTER>
22207 -15.1643
22208
22209 > <SCORE.INTER.CONST>
22210 1
22211
22212 > <SCORE.INTER.POLAR>
22213 -3.2198
22214
22215 > <SCORE.INTER.REPUL>
22216 0.995015
22217
22218 > <SCORE.INTER.ROT>
22219 9
22220
22221 > <SCORE.INTER.VDW>
22222 -23.5921
22223
22224 > <SCORE.INTER.norm>
22225 -0.361056
22226
22227 > <SCORE.INTRA>
22228 7.38168
22229
22230 > <SCORE.INTRA.DIHEDRAL>
22231 4.29012
22232
22233 > <SCORE.INTRA.DIHEDRAL.0>
22234 22.4324
22235
22236 > <SCORE.INTRA.POLAR>
22237 -0.172546
22238
22239 > <SCORE.INTRA.POLAR.0>
22240 -1.83749
22241
22242 > <SCORE.INTRA.REPUL>
22243 0
22244
22245 > <SCORE.INTRA.REPUL.0>
22246 0
22247
22248 > <SCORE.INTRA.VDW>
22249 5.82328
22250
22251 > <SCORE.INTRA.VDW.0>
22252 -7.61953
22253
22254 > <SCORE.INTRA.norm>
22255 0.175754
22256
22257 > <SCORE.RESTR>
22258 0.0338289
22259
22260 > <SCORE.RESTR.CAVITY>
22261 0.0338289
22262
22263 > <SCORE.RESTR.norm>
22264 0.00080545
22265
22266 > <SCORE.SYSTEM>
22267 -0.205305
22268
22269 > <SCORE.SYSTEM.CONST>
22270 0
22271
22272 > <SCORE.SYSTEM.DIHEDRAL>
22273 0.142264
22274
22275 > <SCORE.SYSTEM.VDW>
22276 -0.276437
22277
22278 > <SCORE.SYSTEM.norm>
22279 -0.00488821
22280
22281 > <SCORE.heavy>
22282 42
22283
22284 > <SCORE.norm>
22285 -0.189384
22286
22287 $$$$
22288 1NEM.B
22289 rDOCK(R) 3D
22290 libRbt.so/2013.1/901 2013/11/27
22291 67 70 0 0 0 0 0 0 0 0999 V2000
22292 -0.5036 -5.1241 1.9863 O 0 0 0 0 0 0
22293 0.1984 -4.5464 1.6580 H 0 0 0 0 0 0
22294 -1.7357 -4.7877 1.3453 C 0 0 0 0 0 0
22295 -2.0294 -3.2883 1.3630 C 0 0 0 0 0 0
22296 -0.8415 -2.5455 1.6207 O 0 0 0 0 0 0
22297 -2.5120 -2.7207 0.0377 C 0 0 0 0 0 0
22298 -3.8505 -3.1820 -0.1598 O 0 0 0 0 0 0
22299 -2.3430 -1.2430 0.3369 C 0 0 0 0 0 0
22300 -3.2941 -0.7741 1.2985 O 0 0 0 0 0 0
22301 -4.1868 -0.8537 0.9347 H 0 0 0 0 0 0
22302 -0.9415 -1.2851 0.9574 C 0 0 0 0 0 0
22303 -4.5504 -3.5600 0.9911 C 0 0 0 0 0 0
22304 -5.9373 -4.0818 0.5914 C 0 0 0 0 0 0
22305 -6.6347 -3.0794 -0.2566 N 0 3 0 0 0 0
22306 -6.4400 -2.1521 0.0899 H 0 0 0 0 0 0
22307 -6.3083 -3.1580 -1.2085 H 0 0 0 0 0 0
22308 -7.6294 -3.2480 -0.2270 H 0 0 0 0 0 0
22309 -6.7610 -4.4458 1.8310 C 0 0 0 0 0 0
22310 -6.2240 -5.6152 2.4348 O 0 0 0 0 0 0
22311 -5.2809 -5.4864 2.6046 H 0 0 0 0 0 0
22312 -6.7672 -3.2995 2.8469 C 0 0 0 0 0 0
22313 -7.5045 -2.1942 2.3401 O 0 0 0 0 0 0
22314 -8.4331 -2.4453 2.2388 H 0 0 0 0 0 0
22315 -5.3332 -2.8740 3.1494 C 0 0 0 0 0 0
22316 -4.6708 -2.4965 1.9268 O 0 0 0 0 0 0
22317 -5.2462 -1.7017 4.1108 C 0 0 0 0 0 0
22318 -5.4988 -0.4111 3.4323 N 0 3 0 0 0 0
22319 -4.7329 -0.2029 2.8097 H 0 0 0 0 0 0
22320 -6.3551 -0.4718 2.9022 H 0 0 0 0 0 0
22321 -5.5807 0.3205 4.1222 H 0 0 0 0 0 0
22322 -2.8765 1.6546 -1.4079 C 0 0 0 0 0 0
22323 0.6516 0.5347 -1.5681 C 0 0 0 0 0 0
22324 1.0769 1.0956 -2.9229 C 0 0 0 0 0 0
22325 2.5549 1.1771 -3.0035 N 0 3 0 0 0 0
22326 2.9247 1.4753 -2.1129 H 0 0 0 0 0 0
22327 2.9295 0.2700 -3.2362 H 0 0 0 0 0 0
22328 2.8168 1.8421 -3.7163 H 0 0 0 0 0 0
22329 0.4835 2.4833 -3.1260 C 0 0 0 0 0 0
22330 0.8216 2.9610 -4.4191 O 0 0 0 0 0 0
22331 0.4234 3.8319 -4.5556 H 0 0 0 0 0 0
22332 -1.0341 2.4179 -2.9703 C 0 0 0 0 0 0
22333 -1.5894 3.7213 -3.0898 O 0 0 0 0 0 0
22334 -2.5242 3.6528 -3.3273 H 0 0 0 0 0 0
22335 -3.5275 2.9207 -1.0005 N 0 3 0 0 0 0
22336 -3.2252 3.6661 -1.6107 H 0 0 0 0 0 0
22337 -4.5293 2.8192 -1.0642 H 0 0 0 0 0 0
22338 -3.2711 3.1396 -0.0499 H 0 0 0 0 0 0
22339 -1.3809 1.8339 -1.6021 C 0 0 0 0 0 0
22340 -0.7683 0.5377 -1.4464 O 0 0 0 0 0 0
22341 3.0588 -1.3710 2.2723 C 0 0 0 0 0 0
22342 3.3013 -2.1197 3.5269 N 0 3 0 0 0 0
22343 3.9195 -2.8951 3.3418 H 0 0 0 0 0 0
22344 3.7251 -1.5069 4.2079 H 0 0 0 0 0 0
22345 2.4248 -2.4666 3.8863 H 0 0 0 0 0 0
22346 3.0989 0.1285 2.5443 C 0 0 0 0 0 0
22347 2.8488 0.9113 1.2629 C 0 0 0 0 0 0
22348 2.9015 2.3294 1.5892 N 0 3 0 0 0 0
22349 3.8120 2.5556 1.9599 H 0 0 0 0 0 0
22350 2.7326 2.8731 0.7557 H 0 0 0 0 0 0
22351 2.1957 2.5420 2.2778 H 0 0 0 0 0 0
22352 1.4864 0.5358 0.6848 C 0 0 0 0 0 0
22353 1.2696 1.2596 -0.5421 O 0 0 0 0 0 0
22354 1.4091 -0.9721 0.4082 C 0 0 0 0 0 0
22355 0.0809 -1.3081 -0.0362 O 0 0 0 0 0 0
22356 1.7216 -1.7865 1.6611 C 0 0 0 0 0 0
22357 1.7609 -3.1685 1.3310 O 0 0 0 0 0 0
22358 2.4927 -3.3341 0.7207 H 0 0 0 0 0 0
22359 1 2 1 0 0 0
22360 1 3 1 0 0 0
22361 3 4 1 0 0 0
22362 4 6 1 0 0 0
22363 4 5 1 0 0 0
22364 5 11 1 0 0 0
22365 6 8 1 0 0 0
22366 6 7 1 0 0 0
22367 7 12 1 0 0 0
22368 8 11 1 0 0 0
22369 8 9 1 0 0 0
22370 9 10 1 0 0 0
22371 11 64 1 0 0 0
22372 12 13 1 0 0 0
22373 12 25 1 0 0 0
22374 13 18 1 0 0 0
22375 13 14 1 0 0 0
22376 14 17 1 0 0 0
22377 14 16 1 0 0 0
22378 14 15 1 0 0 0
22379 18 21 1 0 0 0
22380 18 19 1 0 0 0
22381 19 20 1 0 0 0
22382 21 24 1 0 0 0
22383 21 22 1 0 0 0
22384 22 23 1 0 0 0
22385 24 26 1 0 0 0
22386 24 25 1 0 0 0
22387 26 27 1 0 0 0
22388 27 30 1 0 0 0
22389 27 29 1 0 0 0
22390 27 28 1 0 0 0
22391 31 48 1 0 0 0
22392 31 44 1 0 0 0
22393 32 33 1 0 0 0
22394 32 49 1 0 0 0
22395 32 62 1 0 0 0
22396 33 38 1 0 0 0
22397 33 34 1 0 0 0
22398 34 37 1 0 0 0
22399 34 36 1 0 0 0
22400 34 35 1 0 0 0
22401 38 41 1 0 0 0
22402 38 39 1 0 0 0
22403 39 40 1 0 0 0
22404 41 48 1 0 0 0
22405 41 42 1 0 0 0
22406 42 43 1 0 0 0
22407 44 47 1 0 0 0
22408 44 46 1 0 0 0
22409 44 45 1 0 0 0
22410 48 49 1 0 0 0
22411 50 55 1 0 0 0
22412 50 65 1 0 0 0
22413 50 51 1 0 0 0
22414 51 54 1 0 0 0
22415 51 53 1 0 0 0
22416 51 52 1 0 0 0
22417 55 56 1 0 0 0
22418 56 61 1 0 0 0
22419 56 57 1 0 0 0
22420 57 60 1 0 0 0
22421 57 59 1 0 0 0
22422 57 58 1 0 0 0
22423 61 63 1 0 0 0
22424 61 62 1 0 0 0
22425 63 65 1 0 0 0
22426 63 64 1 0 0 0
22427 65 66 1 0 0 0
22428 66 67 1 0 0 0
22429 M END
22430 > <CHROM.0>
22431 58.39043275
22432
22433 > <CHROM.1>
22434 -48.63104816,18.60666528,22.63876260,-177.59282345,-63.96765728,-82.25422826
22435 -38.73866965,53.67047156,64.85397600,-79.49901822,-69.07698547,-81.87785185
22436 48.44715514,-152.40412792,-38.95162364,178.43584194,158.59654088,-138.02309575
22437 60.32109397,140.35070294,-72.68521602,-57.73397958,-1.58582473,-0.99907614
22438 0.48128356,-2.47297946,-0.11407611,-0.71930919
22439
22440 > <Name>
22441 1NEM.B
22442
22443 > <RI>
22444 3.89357e+07
22445
22446 > <Rbt.Current_Directory>
22447 /tmp/tmpkSNM9f/job_working_directory/000/8/working
22448
22449 > <Rbt.Executable>
22450 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
22451
22452 > <Rbt.Library>
22453 libRbt.so (2013.1, Build901 2013/11/27)
22454
22455 > <Rbt.Parameter_File>
22456 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
22457
22458 > <Rbt.Receptor>
22459 new.prm
22460
22461 > <SCORE>
22462 -7.59868
22463
22464 > <SCORE.INTER>
22465 -25.1659
22466
22467 > <SCORE.INTER.CONST>
22468 1
22469
22470 > <SCORE.INTER.POLAR>
22471 -4.81527
22472
22473 > <SCORE.INTER.REPUL>
22474 1.66639
22475
22476 > <SCORE.INTER.ROT>
22477 9
22478
22479 > <SCORE.INTER.VDW>
22480 -31.5259
22481
22482 > <SCORE.INTER.norm>
22483 -0.599187
22484
22485 > <SCORE.INTRA>
22486 17.5381
22487
22488 > <SCORE.INTRA.DIHEDRAL>
22489 9.6889
22490
22491 > <SCORE.INTRA.DIHEDRAL.0>
22492 22.4324
22493
22494 > <SCORE.INTRA.POLAR>
22495 -1.14025
22496
22497 > <SCORE.INTRA.POLAR.0>
22498 -1.83749
22499
22500 > <SCORE.INTRA.REPUL>
22501 0
22502
22503 > <SCORE.INTRA.REPUL.0>
22504 0
22505
22506 > <SCORE.INTRA.VDW>
22507 16.5705
22508
22509 > <SCORE.INTRA.VDW.0>
22510 -7.61953
22511
22512 > <SCORE.INTRA.norm>
22513 0.417573
22514
22515 > <SCORE.RESTR>
22516 0
22517
22518 > <SCORE.RESTR.CAVITY>
22519 0
22520
22521 > <SCORE.RESTR.norm>
22522 0
22523
22524 > <SCORE.SYSTEM>
22525 0.0290912
22526
22527 > <SCORE.SYSTEM.CONST>
22528 0
22529
22530 > <SCORE.SYSTEM.DIHEDRAL>
22531 0.148401
22532
22533 > <SCORE.SYSTEM.POLAR>
22534 -0.0100722
22535
22536 > <SCORE.SYSTEM.VDW>
22537 -0.0108637
22538
22539 > <SCORE.SYSTEM.norm>
22540 0.000692647
22541
22542 > <SCORE.heavy>
22543 42
22544
22545 > <SCORE.norm>
22546 -0.180921
22547
22548 $$$$
22549 1NEM.B
22550 rDOCK(R) 3D
22551 libRbt.so/2013.1/901 2013/11/27
22552 67 70 0 0 0 0 0 0 0 0999 V2000
22553 3.2472 -3.5662 2.6194 O 0 0 0 0 0 0
22554 3.7956 -3.9474 3.3182 H 0 0 0 0 0 0
22555 2.1811 -2.8171 3.2063 C 0 0 0 0 0 0
22556 1.5696 -1.7956 2.2485 C 0 0 0 0 0 0
22557 2.2548 -0.5498 2.3362 O 0 0 0 0 0 0
22558 1.6910 -2.1546 0.7761 C 0 0 0 0 0 0
22559 0.7831 -3.2296 0.5247 O 0 0 0 0 0 0
22560 1.3304 -0.8097 0.1736 C 0 0 0 0 0 0
22561 -0.0532 -0.4899 0.3546 O 0 0 0 0 0 0
22562 -0.2565 0.3356 -0.1066 H 0 0 0 0 0 0
22563 2.2006 0.0888 1.0604 C 0 0 0 0 0 0
22564 -0.4218 -3.2004 1.2351 C 0 0 0 0 0 0
22565 -0.5296 -4.4630 2.1010 C 0 0 0 0 0 0
22566 -0.3340 -5.6750 1.2625 N 0 3 0 0 0 0
22567 -0.1938 -6.4770 1.8584 H 0 0 0 0 0 0
22568 -1.1504 -5.8221 0.6875 H 0 0 0 0 0 0
22569 0.4749 -5.5485 0.6723 H 0 0 0 0 0 0
22570 -1.8675 -4.5004 2.8466 C 0 0 0 0 0 0
22571 -1.8764 -3.5055 3.8619 O 0 0 0 0 0 0
22572 -1.7137 -2.6388 3.4654 H 0 0 0 0 0 0
22573 -3.0406 -4.2682 1.8894 C 0 0 0 0 0 0
22574 -3.1849 -5.3743 1.0075 O 0 0 0 0 0 0
22575 -3.8539 -5.1693 0.3398 H 0 0 0 0 0 0
22576 -2.8043 -2.9910 1.0883 C 0 0 0 0 0 0
22577 -1.5526 -3.0862 0.3811 O 0 0 0 0 0 0
22578 -3.8969 -2.7108 0.0716 C 0 0 0 0 0 0
22579 -3.5137 -1.6342 -0.8686 N 0 3 0 0 0 0
22580 -2.8088 -1.9774 -1.5035 H 0 0 0 0 0 0
22581 -4.3243 -1.3418 -1.3934 H 0 0 0 0 0 0
22582 -3.1471 -0.8503 -0.3500 H 0 0 0 0 0 0
22583 7.7692 3.6405 5.0645 C 0 0 0 0 0 0
22584 6.4420 1.0996 2.7173 C 0 0 0 0 0 0
22585 5.8332 0.0914 3.6888 C 0 0 0 0 0 0
22586 4.8504 -0.7684 2.9870 N 0 3 0 0 0 0
22587 5.1590 -1.7289 3.0204 H 0 0 0 0 0 0
22588 3.9515 -0.6884 3.4375 H 0 0 0 0 0 0
22589 4.7718 -0.4734 2.0249 H 0 0 0 0 0 0
22590 5.1404 0.8182 4.8337 C 0 0 0 0 0 0
22591 4.6466 -0.1283 5.7690 O 0 0 0 0 0 0
22592 4.0611 -0.7523 5.3180 H 0 0 0 0 0 0
22593 6.1304 1.7614 5.5136 C 0 0 0 0 0 0
22594 5.4736 2.4948 6.5393 O 0 0 0 0 0 0
22595 4.9295 3.1882 6.1417 H 0 0 0 0 0 0
22596 8.9010 2.8687 5.6269 N 0 3 0 0 0 0
22597 9.3462 2.3397 4.8912 H 0 0 0 0 0 0
22598 9.5697 3.5034 6.0369 H 0 0 0 0 0 0
22599 8.5584 2.2375 6.3348 H 0 0 0 0 0 0
22600 6.7071 2.7261 4.4792 C 0 0 0 0 0 0
22601 7.3200 1.9895 3.4015 O 0 0 0 0 0 0
22602 4.5804 2.6089 -2.0370 C 0 0 0 0 0 0
22603 4.5902 2.5053 -3.5143 N 0 3 0 0 0 0
22604 3.6477 2.5916 -3.8638 H 0 0 0 0 0 0
22605 5.1606 3.2436 -3.8997 H 0 0 0 0 0 0
22606 4.9694 1.6109 -3.7863 H 0 0 0 0 0 0
22607 5.9969 2.8364 -1.5213 C 0 0 0 0 0 0
22608 6.0026 2.9426 -0.0027 C 0 0 0 0 0 0
22609 7.3777 3.1599 0.4240 N 0 3 0 0 0 0
22610 7.6422 4.1145 0.2331 H 0 0 0 0 0 0
22611 7.4552 2.9805 1.4143 H 0 0 0 0 0 0
22612 7.9884 2.5346 -0.0796 H 0 0 0 0 0 0
22613 5.4390 1.6615 0.6076 C 0 0 0 0 0 0
22614 5.4215 1.7812 2.0435 O 0 0 0 0 0 0
22615 4.0146 1.3974 0.1001 C 0 0 0 0 0 0
22616 3.5531 0.1322 0.6110 O 0 0 0 0 0 0
22617 3.9645 1.3518 -1.4250 C 0 0 0 0 0 0
22618 2.6141 1.2303 -1.8519 O 0 0 0 0 0 0
22619 2.5873 1.1265 -2.8130 H 0 0 0 0 0 0
22620 1 2 1 0 0 0
22621 1 3 1 0 0 0
22622 3 4 1 0 0 0
22623 4 6 1 0 0 0
22624 4 5 1 0 0 0
22625 5 11 1 0 0 0
22626 6 8 1 0 0 0
22627 6 7 1 0 0 0
22628 7 12 1 0 0 0
22629 8 11 1 0 0 0
22630 8 9 1 0 0 0
22631 9 10 1 0 0 0
22632 11 64 1 0 0 0
22633 12 13 1 0 0 0
22634 12 25 1 0 0 0
22635 13 18 1 0 0 0
22636 13 14 1 0 0 0
22637 14 17 1 0 0 0
22638 14 16 1 0 0 0
22639 14 15 1 0 0 0
22640 18 21 1 0 0 0
22641 18 19 1 0 0 0
22642 19 20 1 0 0 0
22643 21 24 1 0 0 0
22644 21 22 1 0 0 0
22645 22 23 1 0 0 0
22646 24 26 1 0 0 0
22647 24 25 1 0 0 0
22648 26 27 1 0 0 0
22649 27 30 1 0 0 0
22650 27 29 1 0 0 0
22651 27 28 1 0 0 0
22652 31 48 1 0 0 0
22653 31 44 1 0 0 0
22654 32 33 1 0 0 0
22655 32 49 1 0 0 0
22656 32 62 1 0 0 0
22657 33 38 1 0 0 0
22658 33 34 1 0 0 0
22659 34 37 1 0 0 0
22660 34 36 1 0 0 0
22661 34 35 1 0 0 0
22662 38 41 1 0 0 0
22663 38 39 1 0 0 0
22664 39 40 1 0 0 0
22665 41 48 1 0 0 0
22666 41 42 1 0 0 0
22667 42 43 1 0 0 0
22668 44 47 1 0 0 0
22669 44 46 1 0 0 0
22670 44 45 1 0 0 0
22671 48 49 1 0 0 0
22672 50 55 1 0 0 0
22673 50 65 1 0 0 0
22674 50 51 1 0 0 0
22675 51 54 1 0 0 0
22676 51 53 1 0 0 0
22677 51 52 1 0 0 0
22678 55 56 1 0 0 0
22679 56 61 1 0 0 0
22680 56 57 1 0 0 0
22681 57 60 1 0 0 0
22682 57 59 1 0 0 0
22683 57 58 1 0 0 0
22684 61 63 1 0 0 0
22685 61 62 1 0 0 0
22686 63 65 1 0 0 0
22687 63 64 1 0 0 0
22688 65 66 1 0 0 0
22689 66 67 1 0 0 0
22690 M END
22691 > <CHROM.0>
22692 57.28592226
22693
22694 > <CHROM.1>
22695 159.64392704,-89.10348830,35.55495060,-119.60318381,-175.25542971,-132.29817735
22696 167.04567056,57.24581784,-172.99454800,-168.45433609,72.12075445,59.31475475
22697 62.10212856,-121.10038513,117.76625957,-56.12729354,-75.74399480,-165.67543119
22698 75.55912963,-102.79417606,138.59795377,62.53826287,2.72739819,-0.45785843
22699 1.71902906,-3.08877906,-0.63247605,-1.19743947
22700
22701 > <Name>
22702 1NEM.B
22703
22704 > <RI>
22705 3.89357e+07
22706
22707 > <Rbt.Current_Directory>
22708 /tmp/tmpkSNM9f/job_working_directory/000/8/working
22709
22710 > <Rbt.Executable>
22711 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
22712
22713 > <Rbt.Library>
22714 libRbt.so (2013.1, Build901 2013/11/27)
22715
22716 > <Rbt.Parameter_File>
22717 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
22718
22719 > <Rbt.Receptor>
22720 new.prm
22721
22722 > <SCORE>
22723 -6.58898
22724
22725 > <SCORE.INTER>
22726 -19.9798
22727
22728 > <SCORE.INTER.CONST>
22729 1
22730
22731 > <SCORE.INTER.POLAR>
22732 -6.51046
22733
22734 > <SCORE.INTER.REPUL>
22735 2.38073
22736
22737 > <SCORE.INTER.ROT>
22738 9
22739
22740 > <SCORE.INTER.VDW>
22741 -24.1479
22742
22743 > <SCORE.INTER.norm>
22744 -0.475711
22745
22746 > <SCORE.INTRA>
22747 13.0275
22748
22749 > <SCORE.INTRA.DIHEDRAL>
22750 24.7083
22751
22752 > <SCORE.INTRA.DIHEDRAL.0>
22753 22.4324
22754
22755 > <SCORE.INTRA.POLAR>
22756 -1.1703
22757
22758 > <SCORE.INTRA.POLAR.0>
22759 -1.83749
22760
22761 > <SCORE.INTRA.REPUL>
22762 0
22763
22764 > <SCORE.INTRA.REPUL.0>
22765 0
22766
22767 > <SCORE.INTRA.VDW>
22768 4.6523
22769
22770 > <SCORE.INTRA.VDW.0>
22771 -7.61953
22772
22773 > <SCORE.INTRA.norm>
22774 0.310177
22775
22776 > <SCORE.RESTR>
22777 0.320052
22778
22779 > <SCORE.RESTR.CAVITY>
22780 0.320052
22781
22782 > <SCORE.RESTR.norm>
22783 0.00762029
22784
22785 > <SCORE.SYSTEM>
22786 0.0433614
22787
22788 > <SCORE.SYSTEM.CONST>
22789 0
22790
22791 > <SCORE.SYSTEM.DIHEDRAL>
22792 0.171024
22793
22794 > <SCORE.SYSTEM.POLAR>
22795 -0.0132368
22796
22797 > <SCORE.SYSTEM.VDW>
22798 0.00285449
22799
22800 > <SCORE.SYSTEM.norm>
22801 0.00103242
22802
22803 > <SCORE.heavy>
22804 42
22805
22806 > <SCORE.norm>
22807 -0.15688
22808
22809 $$$$
22810 1NEM.B
22811 rDOCK(R) 3D
22812 libRbt.so/2013.1/901 2013/11/27
22813 67 70 0 0 0 0 0 0 0 0999 V2000
22814 -4.3489 2.6898 0.1668 O 0 0 0 0 0 0
22815 -3.4488 2.8857 -0.1264 H 0 0 0 0 0 0
22816 -4.3330 1.5421 1.0180 C 0 0 0 0 0 0
22817 -3.7863 0.2931 0.3282 C 0 0 0 0 0 0
22818 -2.4313 0.4879 -0.0661 O 0 0 0 0 0 0
22819 -3.7152 -0.9409 1.2136 C 0 0 0 0 0 0
22820 -5.0549 -1.3967 1.4152 O 0 0 0 0 0 0
22821 -2.8295 -1.8090 0.3398 C 0 0 0 0 0 0
22822 -3.5040 -2.2513 -0.8428 O 0 0 0 0 0 0
22823 -2.8632 -2.6426 -1.4526 H 0 0 0 0 0 0
22824 -1.7596 -0.7711 -0.0192 C 0 0 0 0 0 0
22825 -5.2338 -2.3750 2.3992 C 0 0 0 0 0 0
22826 -6.6307 -2.9931 2.2502 C 0 0 0 0 0 0
22827 -7.6638 -1.9240 2.2445 N 0 3 0 0 0 0
22828 -7.5920 -1.3917 1.3904 H 0 0 0 0 0 0
22829 -8.5808 -2.3416 2.3042 H 0 0 0 0 0 0
22830 -7.5200 -1.3134 3.0351 H 0 0 0 0 0 0
22831 -6.8905 -4.0254 3.3521 C 0 0 0 0 0 0
22832 -6.0879 -5.1768 3.1269 O 0 0 0 0 0 0
22833 -6.4178 -5.9099 3.6641 H 0 0 0 0 0 0
22834 -6.5816 -3.4465 4.7362 C 0 0 0 0 0 0
22835 -7.5274 -2.4393 5.0727 O 0 0 0 0 0 0
22836 -8.4212 -2.7650 4.8980 H 0 0 0 0 0 0
22837 -5.1723 -2.8610 4.7448 C 0 0 0 0 0 0
22838 -5.0555 -1.8621 3.7130 O 0 0 0 0 0 0
22839 -4.8002 -2.2144 6.0674 C 0 0 0 0 0 0
22840 -4.9576 -3.1498 7.2032 N 0 3 0 0 0 0
22841 -4.6755 -2.6926 8.0570 H 0 0 0 0 0 0
22842 -5.9240 -3.4303 7.2762 H 0 0 0 0 0 0
22843 -4.3811 -3.9636 7.0503 H 0 0 0 0 0 0
22844 4.6073 3.2435 2.1556 C 0 0 0 0 0 0
22845 1.3979 1.7773 1.0257 C 0 0 0 0 0 0
22846 1.0074 2.7467 -0.0873 C 0 0 0 0 0 0
22847 0.0105 2.1197 -0.9876 N 0 3 0 0 0 0
22848 -0.3456 2.8121 -1.6300 H 0 0 0 0 0 0
22849 0.4482 1.3736 -1.5064 H 0 0 0 0 0 0
22850 -0.7504 1.7466 -0.4392 H 0 0 0 0 0 0
22851 2.2369 3.1424 -0.8939 C 0 0 0 0 0 0
22852 1.8743 4.1021 -1.8747 O 0 0 0 0 0 0
22853 1.2119 3.7222 -2.4684 H 0 0 0 0 0 0
22854 3.2968 3.7211 0.0408 C 0 0 0 0 0 0
22855 4.4741 4.0290 -0.6944 O 0 0 0 0 0 0
22856 4.7656 3.2448 -1.1792 H 0 0 0 0 0 0
22857 4.8639 2.2614 3.2339 N 0 3 0 0 0 0
22858 3.9851 1.9085 3.5838 H 0 0 0 0 0 0
22859 5.4120 1.4970 2.8687 H 0 0 0 0 0 0
22860 5.3686 2.7095 3.9833 H 0 0 0 0 0 0
22861 3.6227 2.7040 1.1328 C 0 0 0 0 0 0
22862 2.4224 2.3371 1.8430 O 0 0 0 0 0 0
22863 1.5496 -3.5080 1.7046 C 0 0 0 0 0 0
22864 1.3964 -4.6974 2.5736 N 0 3 0 0 0 0
22865 2.2972 -5.1293 2.7145 H 0 0 0 0 0 0
22866 1.0151 -4.4162 3.4649 H 0 0 0 0 0 0
22867 0.7722 -5.3569 2.1341 H 0 0 0 0 0 0
22868 2.7278 -2.6646 2.1786 C 0 0 0 0 0 0
22869 2.8959 -1.4363 1.2952 C 0 0 0 0 0 0
22870 4.0329 -0.6780 1.7976 N 0 3 0 0 0 0
22871 4.8588 -1.2570 1.7774 H 0 0 0 0 0 0
22872 4.1777 0.1355 1.2178 H 0 0 0 0 0 0
22873 3.8497 -0.3865 2.7458 H 0 0 0 0 0 0
22874 1.6220 -0.5953 1.3306 C 0 0 0 0 0 0
22875 1.7790 0.5499 0.4703 O 0 0 0 0 0 0
22876 0.4126 -1.4194 0.8677 C 0 0 0 0 0 0
22877 -0.7847 -0.6318 1.0120 O 0 0 0 0 0 0
22878 0.2565 -2.6943 1.6929 C 0 0 0 0 0 0
22879 -0.7947 -3.4836 1.1523 O 0 0 0 0 0 0
22880 -0.8821 -4.2995 1.6642 H 0 0 0 0 0 0
22881 1 2 1 0 0 0
22882 1 3 1 0 0 0
22883 3 4 1 0 0 0
22884 4 6 1 0 0 0
22885 4 5 1 0 0 0
22886 5 11 1 0 0 0
22887 6 8 1 0 0 0
22888 6 7 1 0 0 0
22889 7 12 1 0 0 0
22890 8 11 1 0 0 0
22891 8 9 1 0 0 0
22892 9 10 1 0 0 0
22893 11 64 1 0 0 0
22894 12 13 1 0 0 0
22895 12 25 1 0 0 0
22896 13 18 1 0 0 0
22897 13 14 1 0 0 0
22898 14 17 1 0 0 0
22899 14 16 1 0 0 0
22900 14 15 1 0 0 0
22901 18 21 1 0 0 0
22902 18 19 1 0 0 0
22903 19 20 1 0 0 0
22904 21 24 1 0 0 0
22905 21 22 1 0 0 0
22906 22 23 1 0 0 0
22907 24 26 1 0 0 0
22908 24 25 1 0 0 0
22909 26 27 1 0 0 0
22910 27 30 1 0 0 0
22911 27 29 1 0 0 0
22912 27 28 1 0 0 0
22913 31 48 1 0 0 0
22914 31 44 1 0 0 0
22915 32 33 1 0 0 0
22916 32 49 1 0 0 0
22917 32 62 1 0 0 0
22918 33 38 1 0 0 0
22919 33 34 1 0 0 0
22920 34 37 1 0 0 0
22921 34 36 1 0 0 0
22922 34 35 1 0 0 0
22923 38 41 1 0 0 0
22924 38 39 1 0 0 0
22925 39 40 1 0 0 0
22926 41 48 1 0 0 0
22927 41 42 1 0 0 0
22928 42 43 1 0 0 0
22929 44 47 1 0 0 0
22930 44 46 1 0 0 0
22931 44 45 1 0 0 0
22932 48 49 1 0 0 0
22933 50 55 1 0 0 0
22934 50 65 1 0 0 0
22935 50 51 1 0 0 0
22936 51 54 1 0 0 0
22937 51 53 1 0 0 0
22938 51 52 1 0 0 0
22939 55 56 1 0 0 0
22940 56 61 1 0 0 0
22941 56 57 1 0 0 0
22942 57 60 1 0 0 0
22943 57 59 1 0 0 0
22944 57 58 1 0 0 0
22945 61 63 1 0 0 0
22946 61 62 1 0 0 0
22947 63 65 1 0 0 0
22948 63 64 1 0 0 0
22949 65 66 1 0 0 0
22950 66 67 1 0 0 0
22951 M END
22952 > <CHROM.0>
22953 -176.22472682
22954
22955 > <CHROM.1>
22956 -59.92583532,62.11624132,-168.66238055,-166.09935496,168.49677554,-150.69448106
22957 69.54068304,-164.65487724,47.90358163,55.43165749,178.33524633,177.61782655
22958 -48.81944109,-154.48595609,171.29049517,-60.17413262,-54.20922468,-46.42834524
22959 58.93044052,-132.57233659,141.55238942,56.69204206,-1.28646714,-0.56251414
22960 1.65939329,2.57597552,0.03014403,2.55432494
22961
22962 > <Name>
22963 1NEM.B
22964
22965 > <RI>
22966 3.89357e+07
22967
22968 > <Rbt.Current_Directory>
22969 /tmp/tmpkSNM9f/job_working_directory/000/8/working
22970
22971 > <Rbt.Executable>
22972 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
22973
22974 > <Rbt.Library>
22975 libRbt.so (2013.1, Build901 2013/11/27)
22976
22977 > <Rbt.Parameter_File>
22978 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
22979
22980 > <Rbt.Receptor>
22981 new.prm
22982
22983 > <SCORE>
22984 -6.3229
22985
22986 > <SCORE.INTER>
22987 -9.80502
22988
22989 > <SCORE.INTER.CONST>
22990 1
22991
22992 > <SCORE.INTER.POLAR>
22993 -3.93327
22994
22995 > <SCORE.INTER.REPUL>
22996 2.46398
22997
22998 > <SCORE.INTER.ROT>
22999 9
23000
23001 > <SCORE.INTER.VDW>
23002 -23.1518
23003
23004 > <SCORE.INTER.norm>
23005 -0.233453
23006
23007 > <SCORE.INTRA>
23008 3.16764
23009
23010 > <SCORE.INTRA.DIHEDRAL>
23011 1.55473
23012
23013 > <SCORE.INTRA.DIHEDRAL.0>
23014 22.4324
23015
23016 > <SCORE.INTRA.POLAR>
23017 0.564497
23018
23019 > <SCORE.INTRA.POLAR.0>
23020 -1.83749
23021
23022 > <SCORE.INTRA.REPUL>
23023 0
23024
23025 > <SCORE.INTRA.REPUL.0>
23026 0
23027
23028 > <SCORE.INTRA.VDW>
23029 0.470985
23030
23031 > <SCORE.INTRA.VDW.0>
23032 -7.61953
23033
23034 > <SCORE.INTRA.norm>
23035 0.07542
23036
23037 > <SCORE.RESTR>
23038 0.507833
23039
23040 > <SCORE.RESTR.CAVITY>
23041 0.507833
23042
23043 > <SCORE.RESTR.norm>
23044 0.0120913
23045
23046 > <SCORE.SYSTEM>
23047 -0.193357
23048
23049 > <SCORE.SYSTEM.CONST>
23050 0
23051
23052 > <SCORE.SYSTEM.DIHEDRAL>
23053 0.203562
23054
23055 > <SCORE.SYSTEM.VDW>
23056 -0.295137
23057
23058 > <SCORE.SYSTEM.norm>
23059 -0.00460373
23060
23061 > <SCORE.heavy>
23062 42
23063
23064 > <SCORE.norm>
23065 -0.150545
23066
23067 $$$$
23068 1NEM.B
23069 rDOCK(R) 3D
23070 libRbt.so/2013.1/901 2013/11/27
23071 67 70 0 0 0 0 0 0 0 0999 V2000
23072 -6.1392 -2.0607 2.0439 O 0 0 0 0 0 0
23073 -6.7724 -1.4673 2.4698 H 0 0 0 0 0 0
23074 -4.8825 -1.3948 1.9042 C 0 0 0 0 0 0
23075 -3.8325 -2.2427 1.1878 C 0 0 0 0 0 0
23076 -2.8472 -1.4144 0.5774 O 0 0 0 0 0 0
23077 -3.0125 -3.1411 2.1000 C 0 0 0 0 0 0
23078 -3.8665 -4.2044 2.5284 O 0 0 0 0 0 0
23079 -1.9035 -3.5119 1.1333 C 0 0 0 0 0 0
23080 -2.3629 -4.3784 0.0905 O 0 0 0 0 0 0
23081 -2.5176 -5.2627 0.4506 H 0 0 0 0 0 0
23082 -1.6049 -2.1180 0.5686 C 0 0 0 0 0 0
23083 -4.7350 -3.9123 3.5855 C 0 0 0 0 0 0
23084 -3.9170 -3.4557 4.8011 C 0 0 0 0 0 0
23085 -2.8705 -4.4626 5.1194 N 0 3 0 0 0 0
23086 -2.7807 -4.5493 6.1205 H 0 0 0 0 0 0
23087 -3.1314 -5.3552 4.7268 H 0 0 0 0 0 0
23088 -1.9891 -4.1670 4.7264 H 0 0 0 0 0 0
23089 -4.8290 -3.1881 6.0028 C 0 0 0 0 0 0
23090 -5.5956 -2.0142 5.7686 O 0 0 0 0 0 0
23091 -5.0093 -1.2457 5.7442 H 0 0 0 0 0 0
23092 -5.7670 -4.3716 6.2595 C 0 0 0 0 0 0
23093 -5.0284 -5.4967 6.7185 O 0 0 0 0 0 0
23094 -4.4793 -5.8374 5.9988 H 0 0 0 0 0 0
23095 -6.5102 -4.7256 4.9745 C 0 0 0 0 0 0
23096 -5.5616 -5.0166 3.9297 O 0 0 0 0 0 0
23097 -7.4261 -5.9276 5.1239 C 0 0 0 0 0 0
23098 -8.2952 -6.1103 3.9402 N 0 3 0 0 0 0
23099 -7.7266 -6.3281 3.1359 H 0 0 0 0 0 0
23100 -8.9401 -6.8673 4.1102 H 0 0 0 0 0 0
23101 -8.8110 -5.2605 3.7680 H 0 0 0 0 0 0
23102 0.9528 4.7921 0.9391 C 0 0 0 0 0 0
23103 -0.2680 1.3377 0.3872 C 0 0 0 0 0 0
23104 -1.0351 1.5027 -0.9225 C 0 0 0 0 0 0
23105 -1.2205 0.1860 -1.5780 N 0 3 0 0 0 0
23106 -0.3268 -0.2747 -1.6668 H 0 0 0 0 0 0
23107 -1.8381 -0.3834 -1.0199 H 0 0 0 0 0 0
23108 -1.6226 0.3200 -2.4941 H 0 0 0 0 0 0
23109 -0.2767 2.4312 -1.8615 C 0 0 0 0 0 0
23110 -1.0363 2.6379 -3.0426 O 0 0 0 0 0 0
23111 -0.5359 3.1954 -3.6545 H 0 0 0 0 0 0
23112 -0.0181 3.7643 -1.1631 C 0 0 0 0 0 0
23113 0.7497 4.6120 -2.0077 O 0 0 0 0 0 0
23114 0.2606 4.7818 -2.8244 H 0 0 0 0 0 0
23115 0.9767 4.5249 2.3955 N 0 3 0 0 0 0
23116 1.0897 3.5342 2.5541 H 0 0 0 0 0 0
23117 1.7470 5.0230 2.8159 H 0 0 0 0 0 0
23118 0.1102 4.8348 2.8081 H 0 0 0 0 0 0
23119 0.7363 3.5175 0.1420 C 0 0 0 0 0 0
23120 -0.0056 2.6073 0.9791 O 0 0 0 0 0 0
23121 2.7097 -2.5935 2.2847 C 0 0 0 0 0 0
23122 3.1956 -3.4255 3.4094 N 0 3 0 0 0 0
23123 2.8980 -3.0175 4.2828 H 0 0 0 0 0 0
23124 2.8162 -4.3573 3.3271 H 0 0 0 0 0 0
23125 4.2031 -3.4695 3.3846 H 0 0 0 0 0 0
23126 3.3745 -1.2221 2.3260 C 0 0 0 0 0 0
23127 2.8825 -0.3545 1.1761 C 0 0 0 0 0 0
23128 3.5532 0.9344 1.2713 N 0 3 0 0 0 0
23129 3.3710 1.3424 2.1757 H 0 0 0 0 0 0
23130 4.5475 0.8060 1.1539 H 0 0 0 0 0 0
23131 3.2061 1.5478 0.5496 H 0 0 0 0 0 0
23132 1.3673 -0.1878 1.2652 C 0 0 0 0 0 0
23133 0.9063 0.6108 0.1579 O 0 0 0 0 0 0
23134 0.6667 -1.5533 1.2362 C 0 0 0 0 0 0
23135 -0.7488 -1.3673 1.4268 O 0 0 0 0 0 0
23136 1.1877 -2.4719 2.3387 C 0 0 0 0 0 0
23137 0.6046 -3.7605 2.1974 O 0 0 0 0 0 0
23138 0.9321 -4.3417 2.8976 H 0 0 0 0 0 0
23139 1 2 1 0 0 0
23140 1 3 1 0 0 0
23141 3 4 1 0 0 0
23142 4 6 1 0 0 0
23143 4 5 1 0 0 0
23144 5 11 1 0 0 0
23145 6 8 1 0 0 0
23146 6 7 1 0 0 0
23147 7 12 1 0 0 0
23148 8 11 1 0 0 0
23149 8 9 1 0 0 0
23150 9 10 1 0 0 0
23151 11 64 1 0 0 0
23152 12 13 1 0 0 0
23153 12 25 1 0 0 0
23154 13 18 1 0 0 0
23155 13 14 1 0 0 0
23156 14 17 1 0 0 0
23157 14 16 1 0 0 0
23158 14 15 1 0 0 0
23159 18 21 1 0 0 0
23160 18 19 1 0 0 0
23161 19 20 1 0 0 0
23162 21 24 1 0 0 0
23163 21 22 1 0 0 0
23164 22 23 1 0 0 0
23165 24 26 1 0 0 0
23166 24 25 1 0 0 0
23167 26 27 1 0 0 0
23168 27 30 1 0 0 0
23169 27 29 1 0 0 0
23170 27 28 1 0 0 0
23171 31 48 1 0 0 0
23172 31 44 1 0 0 0
23173 32 33 1 0 0 0
23174 32 49 1 0 0 0
23175 32 62 1 0 0 0
23176 33 38 1 0 0 0
23177 33 34 1 0 0 0
23178 34 37 1 0 0 0
23179 34 36 1 0 0 0
23180 34 35 1 0 0 0
23181 38 41 1 0 0 0
23182 38 39 1 0 0 0
23183 39 40 1 0 0 0
23184 41 48 1 0 0 0
23185 41 42 1 0 0 0
23186 42 43 1 0 0 0
23187 44 47 1 0 0 0
23188 44 46 1 0 0 0
23189 44 45 1 0 0 0
23190 48 49 1 0 0 0
23191 50 55 1 0 0 0
23192 50 65 1 0 0 0
23193 50 51 1 0 0 0
23194 51 54 1 0 0 0
23195 51 53 1 0 0 0
23196 51 52 1 0 0 0
23197 55 56 1 0 0 0
23198 56 61 1 0 0 0
23199 56 57 1 0 0 0
23200 57 60 1 0 0 0
23201 57 59 1 0 0 0
23202 57 58 1 0 0 0
23203 61 63 1 0 0 0
23204 61 62 1 0 0 0
23205 63 65 1 0 0 0
23206 63 64 1 0 0 0
23207 65 66 1 0 0 0
23208 66 67 1 0 0 0
23209 M END
23210 > <CHROM.0>
23211 -60.38919772
23212
23213 > <CHROM.1>
23214 -177.72511284,155.39994550,-80.84948043,-58.05287000,-72.90081294,-158.31878324
23215 -141.54980607,-66.50989952,-69.06066266,170.56077848,64.83452741,149.03422613
23216 14.93692629,-149.83364568,-52.84577164,-177.46926028,60.83813239,65.12991792
23217 -56.87028775,-152.54029452,135.85877216,58.00795197,-1.72431076,-1.35924644
23218 1.94661927,2.24811280,0.02605855,2.52175119
23219
23220 > <Name>
23221 1NEM.B
23222
23223 > <RI>
23224 3.89357e+07
23225
23226 > <Rbt.Current_Directory>
23227 /tmp/tmpkSNM9f/job_working_directory/000/8/working
23228
23229 > <Rbt.Executable>
23230 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
23231
23232 > <Rbt.Library>
23233 libRbt.so (2013.1, Build901 2013/11/27)
23234
23235 > <Rbt.Parameter_File>
23236 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
23237
23238 > <Rbt.Receptor>
23239 new.prm
23240
23241 > <SCORE>
23242 -4.84058
23243
23244 > <SCORE.INTER>
23245 -15.0972
23246
23247 > <SCORE.INTER.CONST>
23248 1
23249
23250 > <SCORE.INTER.POLAR>
23251 -4.29323
23252
23253 > <SCORE.INTER.REPUL>
23254 1.80693
23255
23256 > <SCORE.INTER.ROT>
23257 9
23258
23259 > <SCORE.INTER.VDW>
23260 -23.9349
23261
23262 > <SCORE.INTER.norm>
23263 -0.359457
23264
23265 > <SCORE.INTRA>
23266 9.53977
23267
23268 > <SCORE.INTRA.DIHEDRAL>
23269 7.32162
23270
23271 > <SCORE.INTRA.DIHEDRAL.0>
23272 22.4324
23273
23274 > <SCORE.INTRA.POLAR>
23275 0.539361
23276
23277 > <SCORE.INTRA.POLAR.0>
23278 -1.83749
23279
23280 > <SCORE.INTRA.REPUL>
23281 0
23282
23283 > <SCORE.INTRA.REPUL.0>
23284 0
23285
23286 > <SCORE.INTRA.VDW>
23287 4.04514
23288
23289 > <SCORE.INTRA.VDW.0>
23290 -7.61953
23291
23292 > <SCORE.INTRA.norm>
23293 0.227137
23294
23295 > <SCORE.RESTR>
23296 0.819638
23297
23298 > <SCORE.RESTR.CAVITY>
23299 0.819638
23300
23301 > <SCORE.RESTR.norm>
23302 0.0195152
23303
23304 > <SCORE.SYSTEM>
23305 -0.10278
23306
23307 > <SCORE.SYSTEM.CONST>
23308 0
23309
23310 > <SCORE.SYSTEM.DIHEDRAL>
23311 0.136826
23312
23313 > <SCORE.SYSTEM.VDW>
23314 -0.171193
23315
23316 > <SCORE.SYSTEM.norm>
23317 -0.00244714
23318
23319 > <SCORE.heavy>
23320 42
23321
23322 > <SCORE.norm>
23323 -0.115252
23324
23325 $$$$
23326 1NEM.B
23327 rDOCK(R) 3D
23328 libRbt.so/2013.1/901 2013/11/27
23329 67 70 0 0 0 0 0 0 0 0999 V2000
23330 1.8776 -5.8050 2.0603 O 0 0 0 0 0 0
23331 2.2263 -5.6516 1.1719 H 0 0 0 0 0 0
23332 1.6010 -4.5505 2.6863 C 0 0 0 0 0 0
23333 1.0885 -3.4941 1.7085 C 0 0 0 0 0 0
23334 -0.3168 -3.6263 1.5154 O 0 0 0 0 0 0
23335 1.2385 -2.0593 2.1886 C 0 0 0 0 0 0
23336 2.6285 -1.7324 2.1222 O 0 0 0 0 0 0
23337 0.3339 -1.3760 1.1804 C 0 0 0 0 0 0
23338 0.8948 -1.3768 -0.1366 O 0 0 0 0 0 0
23339 0.1829 -1.3463 -0.7906 H 0 0 0 0 0 0
23340 -0.8613 -2.3342 1.2460 C 0 0 0 0 0 0
23341 3.0149 -0.5439 2.7510 C 0 0 0 0 0 0
23342 2.6118 0.6479 1.8722 C 0 0 0 0 0 0
23343 3.1479 0.4721 0.4967 N 0 3 0 0 0 0
23344 4.1281 0.2380 0.5452 H 0 0 0 0 0 0
23345 2.6473 -0.2713 0.0326 H 0 0 0 0 0 0
23346 3.0319 1.3305 -0.0215 H 0 0 0 0 0 0
23347 3.0765 1.9677 2.4965 C 0 0 0 0 0 0
23348 2.3032 2.2459 3.6563 O 0 0 0 0 0 0
23349 2.5264 3.1258 3.9892 H 0 0 0 0 0 0
23350 4.5608 1.9101 2.8703 C 0 0 0 0 0 0
23351 5.3639 1.8613 1.6977 O 0 0 0 0 0 0
23352 5.3545 2.7259 1.2642 H 0 0 0 0 0 0
23353 4.8253 0.6801 3.7340 C 0 0 0 0 0 0
23354 4.4084 -0.5060 3.0302 O 0 0 0 0 0 0
23355 6.2877 0.5136 4.1077 C 0 0 0 0 0 0
23356 7.1195 0.1550 2.9376 N 0 3 0 0 0 0
23357 8.0825 0.3897 3.1249 H 0 0 0 0 0 0
23358 7.0435 -0.8357 2.7621 H 0 0 0 0 0 0
23359 6.7992 0.6660 2.1287 H 0 0 0 0 0 0
23360 -7.5121 -5.4953 3.3368 C 0 0 0 0 0 0
23361 -4.8485 -3.3804 4.8064 C 0 0 0 0 0 0
23362 -4.1817 -4.3681 5.7607 C 0 0 0 0 0 0
23363 -2.8204 -3.9001 6.1150 N 0 3 0 0 0 0
23364 -2.6682 -2.9815 5.7253 H 0 0 0 0 0 0
23365 -2.7297 -3.8587 7.1186 H 0 0 0 0 0 0
23366 -2.1364 -4.5417 5.7416 H 0 0 0 0 0 0
23367 -4.0896 -5.7431 5.1127 C 0 0 0 0 0 0
23368 -3.5395 -6.6691 6.0371 O 0 0 0 0 0 0
23369 -2.6679 -6.3615 6.3220 H 0 0 0 0 0 0
23370 -5.4812 -6.1977 4.6786 C 0 0 0 0 0 0
23371 -5.3947 -7.4498 4.0106 O 0 0 0 0 0 0
23372 -6.2820 -7.8178 3.8996 H 0 0 0 0 0 0
23373 -8.4189 -5.5209 4.5073 N 0 3 0 0 0 0
23374 -9.3200 -5.8799 4.2271 H 0 0 0 0 0 0
23375 -8.0276 -6.1152 5.2227 H 0 0 0 0 0 0
23376 -8.5272 -4.5856 4.8688 H 0 0 0 0 0 0
23377 -6.0884 -5.1551 3.7419 C 0 0 0 0 0 0
23378 -6.1214 -3.8666 4.3887 O 0 0 0 0 0 0
23379 -4.4285 0.3307 1.2908 C 0 0 0 0 0 0
23380 -4.3654 1.7414 0.8445 N 0 3 0 0 0 0
23381 -3.8065 1.8046 0.0070 H 0 0 0 0 0 0
23382 -5.2982 2.0756 0.6523 H 0 0 0 0 0 0
23383 -3.9492 2.3055 1.5700 H 0 0 0 0 0 0
23384 -5.2615 0.2234 2.5631 C 0 0 0 0 0 0
23385 -5.3332 -1.2220 3.0351 C 0 0 0 0 0 0
23386 -6.1400 -1.2560 4.2467 N 0 3 0 0 0 0
23387 -6.1452 -2.1927 4.6212 H 0 0 0 0 0 0
23388 -5.7495 -0.6227 4.9290 H 0 0 0 0 0 0
23389 -7.0842 -0.9753 4.0295 H 0 0 0 0 0 0
23390 -3.9255 -1.7492 3.3031 C 0 0 0 0 0 0
23391 -4.0003 -3.1259 3.7221 O 0 0 0 0 0 0
23392 -3.0562 -1.6460 2.0423 C 0 0 0 0 0 0
23393 -1.7104 -2.0521 2.3563 O 0 0 0 0 0 0
23394 -3.0186 -0.2174 1.5052 C 0 0 0 0 0 0
23395 -2.3084 -0.1920 0.2741 O 0 0 0 0 0 0
23396 -1.3644 -0.0739 0.4482 H 0 0 0 0 0 0
23397 1 2 1 0 0 0
23398 1 3 1 0 0 0
23399 3 4 1 0 0 0
23400 4 6 1 0 0 0
23401 4 5 1 0 0 0
23402 5 11 1 0 0 0
23403 6 8 1 0 0 0
23404 6 7 1 0 0 0
23405 7 12 1 0 0 0
23406 8 11 1 0 0 0
23407 8 9 1 0 0 0
23408 9 10 1 0 0 0
23409 11 64 1 0 0 0
23410 12 13 1 0 0 0
23411 12 25 1 0 0 0
23412 13 18 1 0 0 0
23413 13 14 1 0 0 0
23414 14 17 1 0 0 0
23415 14 16 1 0 0 0
23416 14 15 1 0 0 0
23417 18 21 1 0 0 0
23418 18 19 1 0 0 0
23419 19 20 1 0 0 0
23420 21 24 1 0 0 0
23421 21 22 1 0 0 0
23422 22 23 1 0 0 0
23423 24 26 1 0 0 0
23424 24 25 1 0 0 0
23425 26 27 1 0 0 0
23426 27 30 1 0 0 0
23427 27 29 1 0 0 0
23428 27 28 1 0 0 0
23429 31 48 1 0 0 0
23430 31 44 1 0 0 0
23431 32 33 1 0 0 0
23432 32 49 1 0 0 0
23433 32 62 1 0 0 0
23434 33 38 1 0 0 0
23435 33 34 1 0 0 0
23436 34 37 1 0 0 0
23437 34 36 1 0 0 0
23438 34 35 1 0 0 0
23439 38 41 1 0 0 0
23440 38 39 1 0 0 0
23441 39 40 1 0 0 0
23442 41 48 1 0 0 0
23443 41 42 1 0 0 0
23444 42 43 1 0 0 0
23445 44 47 1 0 0 0
23446 44 46 1 0 0 0
23447 44 45 1 0 0 0
23448 48 49 1 0 0 0
23449 50 55 1 0 0 0
23450 50 65 1 0 0 0
23451 50 51 1 0 0 0
23452 51 54 1 0 0 0
23453 51 53 1 0 0 0
23454 51 52 1 0 0 0
23455 55 56 1 0 0 0
23456 56 61 1 0 0 0
23457 56 57 1 0 0 0
23458 57 60 1 0 0 0
23459 57 59 1 0 0 0
23460 57 58 1 0 0 0
23461 61 63 1 0 0 0
23462 61 62 1 0 0 0
23463 63 65 1 0 0 0
23464 63 64 1 0 0 0
23465 65 66 1 0 0 0
23466 66 67 1 0 0 0
23467 M END
23468 > <CHROM.0>
23469 -158.67072793
23470
23471 > <CHROM.1>
23472 35.39233749,84.11315012,-168.57579221,-76.55110175,152.81294473,-128.39461688
23473 -49.30582816,-173.45142449,72.33846365,-69.24411718,158.73510220,62.71931348
23474 -171.75220889,-138.05795331,5.95114200,-58.06080588,168.50482237,179.53937402
23475 -175.67290349,-53.75949982,164.90607754,150.16440332,-1.09182153,-2.00646055
23476 2.89419120,-0.47730171,0.00784069,2.76661856
23477
23478 > <Name>
23479 1NEM.B
23480
23481 > <RI>
23482 3.89357e+07
23483
23484 > <Rbt.Current_Directory>
23485 /tmp/tmpkSNM9f/job_working_directory/000/8/working
23486
23487 > <Rbt.Executable>
23488 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
23489
23490 > <Rbt.Library>
23491 libRbt.so (2013.1, Build901 2013/11/27)
23492
23493 > <Rbt.Parameter_File>
23494 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
23495
23496 > <Rbt.Receptor>
23497 new.prm
23498
23499 > <SCORE>
23500 -4.82366
23501
23502 > <SCORE.INTER>
23503 -22.6902
23504
23505 > <SCORE.INTER.CONST>
23506 1
23507
23508 > <SCORE.INTER.POLAR>
23509 -7.32078
23510
23511 > <SCORE.INTER.REPUL>
23512 3.20455
23513
23514 > <SCORE.INTER.ROT>
23515 9
23516
23517 > <SCORE.INTER.VDW>
23518 -28.2223
23519
23520 > <SCORE.INTER.norm>
23521 -0.540244
23522
23523 > <SCORE.INTRA>
23524 16.8447
23525
23526 > <SCORE.INTRA.DIHEDRAL>
23527 11.6461
23528
23529 > <SCORE.INTRA.DIHEDRAL.0>
23530 22.4324
23531
23532 > <SCORE.INTRA.POLAR>
23533 -1.42047
23534
23535 > <SCORE.INTRA.POLAR.0>
23536 -1.83749
23537
23538 > <SCORE.INTRA.REPUL>
23539 0
23540
23541 > <SCORE.INTRA.REPUL.0>
23542 0
23543
23544 > <SCORE.INTRA.VDW>
23545 15.8513
23546
23547 > <SCORE.INTRA.VDW.0>
23548 -7.61953
23549
23550 > <SCORE.INTRA.norm>
23551 0.401065
23552
23553 > <SCORE.RESTR>
23554 0.333165
23555
23556 > <SCORE.RESTR.CAVITY>
23557 0.333165
23558
23559 > <SCORE.RESTR.norm>
23560 0.00793251
23561
23562 > <SCORE.SYSTEM>
23563 0.688684
23564
23565 > <SCORE.SYSTEM.CONST>
23566 0
23567
23568 > <SCORE.SYSTEM.DIHEDRAL>
23569 2.08087
23570
23571 > <SCORE.SYSTEM.VDW>
23572 -0.35175
23573
23574 > <SCORE.SYSTEM.norm>
23575 0.0163972
23576
23577 > <SCORE.heavy>
23578 42
23579
23580 > <SCORE.norm>
23581 -0.114849
23582
23583 $$$$
23584 1NEM.B
23585 rDOCK(R) 3D
23586 libRbt.so/2013.1/901 2013/11/27
23587 67 70 0 0 0 0 0 0 0 0999 V2000
23588 0.4467 4.9276 2.1462 O 0 0 0 0 0 0
23589 1.3336 5.2524 1.9403 H 0 0 0 0 0 0
23590 -0.3175 4.8345 0.9423 C 0 0 0 0 0 0
23591 0.1480 3.7056 0.0239 C 0 0 0 0 0 0
23592 1.5670 3.7124 -0.1031 O 0 0 0 0 0 0
23593 -0.1466 2.3059 0.5395 C 0 0 0 0 0 0
23594 -1.5548 2.0948 0.4140 O 0 0 0 0 0 0
23595 0.7426 1.5146 -0.4013 C 0 0 0 0 0 0
23596 0.2462 1.5169 -1.7439 O 0 0 0 0 0 0
23597 0.3079 2.4104 -2.1092 H 0 0 0 0 0 0
23598 2.0110 2.3707 -0.3056 C 0 0 0 0 0 0
23599 -1.9609 0.7871 0.1274 C 0 0 0 0 0 0
23600 -3.4939 0.7319 0.0812 C 0 0 0 0 0 0
23601 -4.0628 1.2969 1.3332 N 0 3 0 0 0 0
23602 -3.8131 0.7066 2.1123 H 0 0 0 0 0 0
23603 -3.6937 2.2244 1.4823 H 0 0 0 0 0 0
23604 -5.0680 1.3434 1.2545 H 0 0 0 0 0 0
23605 -3.9809 -0.6996 -0.1663 C 0 0 0 0 0 0
23606 -3.6817 -1.0816 -1.5024 O 0 0 0 0 0 0
23607 -4.0644 -1.9511 -1.6824 H 0 0 0 0 0 0
23608 -3.3254 -1.6828 0.8083 C 0 0 0 0 0 0
23609 -3.7965 -1.4556 2.1307 O 0 0 0 0 0 0
23610 -4.7267 -1.7139 2.1905 H 0 0 0 0 0 0
23611 -1.8089 -1.5190 0.7604 C 0 0 0 0 0 0
23612 -1.4583 -0.1553 1.0657 O 0 0 0 0 0 0
23613 -1.0777 -2.4212 1.7389 C 0 0 0 0 0 0
23614 -1.8778 -2.6786 2.9568 N 0 3 0 0 0 0
23615 -1.2612 -2.9022 3.7232 H 0 0 0 0 0 0
23616 -2.4143 -1.8556 3.1868 H 0 0 0 0 0 0
23617 -2.5030 -3.4528 2.7904 H 0 0 0 0 0 0
23618 6.6428 1.0183 2.3305 C 0 0 0 0 0 0
23619 3.5378 -0.1057 4.0106 C 0 0 0 0 0 0
23620 3.6138 0.6740 5.3211 C 0 0 0 0 0 0
23621 2.2747 0.7478 5.9527 N 0 3 0 0 0 0
23622 2.2565 0.1599 6.7730 H 0 0 0 0 0 0
23623 2.0802 1.7012 6.2181 H 0 0 0 0 0 0
23624 1.5755 0.4320 5.2967 H 0 0 0 0 0 0
23625 4.1284 2.0839 5.0638 C 0 0 0 0 0 0
23626 4.2681 2.7722 6.2972 O 0 0 0 0 0 0
23627 3.4000 2.8696 6.7124 H 0 0 0 0 0 0
23628 5.4745 2.0136 4.3460 C 0 0 0 0 0 0
23629 5.9290 3.3256 4.0404 O 0 0 0 0 0 0
23630 6.0624 3.8197 4.8609 H 0 0 0 0 0 0
23631 7.5777 0.1768 3.1121 N 0 3 0 0 0 0
23632 7.3785 -0.7977 2.9388 H 0 0 0 0 0 0
23633 8.5260 0.3809 2.8343 H 0 0 0 0 0 0
23634 7.4652 0.3734 4.0948 H 0 0 0 0 0 0
23635 5.3228 1.2078 3.0572 C 0 0 0 0 0 0
23636 4.8012 -0.1041 3.3511 O 0 0 0 0 0 0
23637 3.7381 -1.3418 -0.4624 C 0 0 0 0 0 0
23638 3.6735 -1.9094 -1.8288 N 0 3 0 0 0 0
23639 3.7864 -2.9108 -1.7827 H 0 0 0 0 0 0
23640 2.7791 -1.6905 -2.2422 H 0 0 0 0 0 0
23641 4.4103 -1.5133 -2.3927 H 0 0 0 0 0 0
23642 2.8515 -2.1486 0.4794 C 0 0 0 0 0 0
23643 2.9063 -1.5747 1.8883 C 0 0 0 0 0 0
23644 2.0439 -2.3872 2.7346 N 0 3 0 0 0 0
23645 1.2347 -1.8490 3.0053 H 0 0 0 0 0 0
23646 1.7482 -3.2071 2.2254 H 0 0 0 0 0 0
23647 2.5517 -2.6689 3.5594 H 0 0 0 0 0 0
23648 2.4409 -0.1206 1.8731 C 0 0 0 0 0 0
23649 2.5225 0.4235 3.2048 O 0 0 0 0 0 0
23650 3.3083 0.7188 0.9248 C 0 0 0 0 0 0
23651 2.7798 2.0568 0.8536 O 0 0 0 0 0 0
23652 3.3273 0.1296 -0.4835 C 0 0 0 0 0 0
23653 4.2369 0.8636 -1.2925 O 0 0 0 0 0 0
23654 5.1438 0.6170 -1.0641 H 0 0 0 0 0 0
23655 1 2 1 0 0 0
23656 1 3 1 0 0 0
23657 3 4 1 0 0 0
23658 4 6 1 0 0 0
23659 4 5 1 0 0 0
23660 5 11 1 0 0 0
23661 6 8 1 0 0 0
23662 6 7 1 0 0 0
23663 7 12 1 0 0 0
23664 8 11 1 0 0 0
23665 8 9 1 0 0 0
23666 9 10 1 0 0 0
23667 11 64 1 0 0 0
23668 12 13 1 0 0 0
23669 12 25 1 0 0 0
23670 13 18 1 0 0 0
23671 13 14 1 0 0 0
23672 14 17 1 0 0 0
23673 14 16 1 0 0 0
23674 14 15 1 0 0 0
23675 18 21 1 0 0 0
23676 18 19 1 0 0 0
23677 19 20 1 0 0 0
23678 21 24 1 0 0 0
23679 21 22 1 0 0 0
23680 22 23 1 0 0 0
23681 24 26 1 0 0 0
23682 24 25 1 0 0 0
23683 26 27 1 0 0 0
23684 27 30 1 0 0 0
23685 27 29 1 0 0 0
23686 27 28 1 0 0 0
23687 31 48 1 0 0 0
23688 31 44 1 0 0 0
23689 32 33 1 0 0 0
23690 32 49 1 0 0 0
23691 32 62 1 0 0 0
23692 33 38 1 0 0 0
23693 33 34 1 0 0 0
23694 34 37 1 0 0 0
23695 34 36 1 0 0 0
23696 34 35 1 0 0 0
23697 38 41 1 0 0 0
23698 38 39 1 0 0 0
23699 39 40 1 0 0 0
23700 41 48 1 0 0 0
23701 41 42 1 0 0 0
23702 42 43 1 0 0 0
23703 44 47 1 0 0 0
23704 44 46 1 0 0 0
23705 44 45 1 0 0 0
23706 48 49 1 0 0 0
23707 50 55 1 0 0 0
23708 50 65 1 0 0 0
23709 50 51 1 0 0 0
23710 51 54 1 0 0 0
23711 51 53 1 0 0 0
23712 51 52 1 0 0 0
23713 55 56 1 0 0 0
23714 56 61 1 0 0 0
23715 56 57 1 0 0 0
23716 57 60 1 0 0 0
23717 57 59 1 0 0 0
23718 57 58 1 0 0 0
23719 61 63 1 0 0 0
23720 61 62 1 0 0 0
23721 63 65 1 0 0 0
23722 63 64 1 0 0 0
23723 65 66 1 0 0 0
23724 66 67 1 0 0 0
23725 M END
23726 > <CHROM.0>
23727 45.56146026
23728
23729 > <CHROM.1>
23730 70.48905541,-46.15213963,146.70684464,177.86002496,67.34863679,177.63600262
23731 -65.73770582,-174.59486166,69.02314110,-31.21399892,-154.75518318,66.03853253
23732 84.02502119,173.21490807,108.71274910,-63.63027307,62.15329721,-47.15587534
23733 -110.78336154,30.93078780,-101.68547456,-46.46928163,1.42164119,0.63686801
23734 1.58936090,0.16049785,-0.37666596,-0.00776439
23735
23736 > <Name>
23737 1NEM.B
23738
23739 > <RI>
23740 3.89357e+07
23741
23742 > <Rbt.Current_Directory>
23743 /tmp/tmpkSNM9f/job_working_directory/000/8/working
23744
23745 > <Rbt.Executable>
23746 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
23747
23748 > <Rbt.Library>
23749 libRbt.so (2013.1, Build901 2013/11/27)
23750
23751 > <Rbt.Parameter_File>
23752 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
23753
23754 > <Rbt.Receptor>
23755 new.prm
23756
23757 > <SCORE>
23758 -3.98984
23759
23760 > <SCORE.INTER>
23761 -24.097
23762
23763 > <SCORE.INTER.CONST>
23764 1
23765
23766 > <SCORE.INTER.POLAR>
23767 -5.44531
23768
23769 > <SCORE.INTER.REPUL>
23770 1.0081
23771
23772 > <SCORE.INTER.ROT>
23773 9
23774
23775 > <SCORE.INTER.VDW>
23776 -25.0234
23777
23778 > <SCORE.INTER.norm>
23779 -0.573737
23780
23781 > <SCORE.INTRA>
23782 19.2061
23783
23784 > <SCORE.INTRA.DIHEDRAL>
23785 7.0101
23786
23787 > <SCORE.INTRA.DIHEDRAL.0>
23788 22.4324
23789
23790 > <SCORE.INTRA.POLAR>
23791 0.874476
23792
23793 > <SCORE.INTRA.POLAR.0>
23794 -1.83749
23795
23796 > <SCORE.INTRA.REPUL>
23797 0
23798
23799 > <SCORE.INTRA.REPUL.0>
23800 0
23801
23802 > <SCORE.INTRA.VDW>
23803 12.7278
23804
23805 > <SCORE.INTRA.VDW.0>
23806 -7.61953
23807
23808 > <SCORE.INTRA.norm>
23809 0.457288
23810
23811 > <SCORE.RESTR>
23812 0.504177
23813
23814 > <SCORE.RESTR.CAVITY>
23815 0.504177
23816
23817 > <SCORE.RESTR.norm>
23818 0.0120042
23819
23820 > <SCORE.SYSTEM>
23821 0.396818
23822
23823 > <SCORE.SYSTEM.CONST>
23824 0
23825
23826 > <SCORE.SYSTEM.DIHEDRAL>
23827 1.07972
23828
23829 > <SCORE.SYSTEM.POLAR>
23830 -0.0584503
23831
23832 > <SCORE.SYSTEM.VDW>
23833 0.0556886
23834
23835 > <SCORE.SYSTEM.norm>
23836 0.00944805
23837
23838 > <SCORE.heavy>
23839 42
23840
23841 > <SCORE.norm>
23842 -0.0949962
23843
23844 $$$$
23845 1NEM.B
23846 rDOCK(R) 3D
23847 libRbt.so/2013.1/901 2013/11/27
23848 67 70 0 0 0 0 0 0 0 0999 V2000
23849 6.8317 0.4983 -0.7061 O 0 0 0 0 0 0
23850 7.5485 0.4662 -1.3538 H 0 0 0 0 0 0
23851 7.2951 1.1367 0.4855 C 0 0 0 0 0 0
23852 6.2336 1.1985 1.5828 C 0 0 0 0 0 0
23853 5.0223 1.7555 1.0808 O 0 0 0 0 0 0
23854 5.7960 -0.1552 2.1191 C 0 0 0 0 0 0
23855 6.8704 -0.6655 2.9119 O 0 0 0 0 0 0
23856 4.5493 0.2779 2.8675 C 0 0 0 0 0 0
23857 4.8594 1.0460 4.0350 O 0 0 0 0 0 0
23858 5.2896 1.8718 3.7731 H 0 0 0 0 0 0
23859 3.9279 1.1778 1.7929 C 0 0 0 0 0 0
23860 7.1684 0.0446 4.0799 C 0 0 0 0 0 0
23861 8.6432 -0.1752 4.4434 C 0 0 0 0 0 0
23862 8.9410 -1.6303 4.5099 N 0 3 0 0 0 0
23863 8.6365 -1.9954 5.3998 H 0 0 0 0 0 0
23864 8.4539 -2.1081 3.7661 H 0 0 0 0 0 0
23865 9.9348 -1.7750 4.4087 H 0 0 0 0 0 0
23866 8.9933 0.5348 5.7551 C 0 0 0 0 0 0
23867 8.9986 1.9414 5.5503 O 0 0 0 0 0 0
23868 9.2396 2.3863 6.3743 H 0 0 0 0 0 0
23869 7.9932 0.1801 6.8598 C 0 0 0 0 0 0
23870 8.1367 -1.1834 7.2369 O 0 0 0 0 0 0
23871 7.5882 -1.3628 8.0131 H 0 0 0 0 0 0
23872 6.5719 0.4373 6.3672 C 0 0 0 0 0 0
23873 6.3292 -0.3224 5.1672 O 0 0 0 0 0 0
23874 5.5083 0.0604 7.3835 C 0 0 0 0 0 0
23875 4.1631 0.5192 6.9712 N 0 3 0 0 0 0
23876 4.0967 0.5047 5.9647 H 0 0 0 0 0 0
23877 3.4641 -0.0942 7.3625 H 0 0 0 0 0 0
23878 4.0119 1.4591 7.3054 H 0 0 0 0 0 0
23879 -1.0743 3.5393 -3.1218 C 0 0 0 0 0 0
23880 1.4537 2.4312 -0.6503 C 0 0 0 0 0 0
23881 1.8923 3.7685 -0.0585 C 0 0 0 0 0 0
23882 2.5488 3.5583 1.2539 N 0 3 0 0 0 0
23883 3.5069 3.2753 1.1096 H 0 0 0 0 0 0
23884 2.5280 4.4175 1.7817 H 0 0 0 0 0 0
23885 2.0584 2.8383 1.7639 H 0 0 0 0 0 0
23886 0.6881 4.6833 0.1207 C 0 0 0 0 0 0
23887 1.1185 5.9488 0.5979 O 0 0 0 0 0 0
23888 1.3885 5.8699 1.5233 H 0 0 0 0 0 0
23889 -0.0351 4.8435 -1.2146 C 0 0 0 0 0 0
23890 -1.1999 5.6402 -1.0414 O 0 0 0 0 0 0
23891 -1.7647 5.5591 -1.8221 H 0 0 0 0 0 0
23892 -0.1310 4.0523 -4.1416 N 0 3 0 0 0 0
23893 0.6656 3.4352 -4.2039 H 0 0 0 0 0 0
23894 -0.5945 4.0948 -5.0369 H 0 0 0 0 0 0
23895 0.1785 4.9754 -3.8787 H 0 0 0 0 0 0
23896 -0.4271 3.4675 -1.7497 C 0 0 0 0 0 0
23897 0.7410 2.6303 -1.8683 O 0 0 0 0 0 0
23898 0.7456 -2.3133 1.6141 C 0 0 0 0 0 0
23899 0.8910 -3.7870 1.5980 N 0 3 0 0 0 0
23900 -0.0102 -4.2156 1.7465 H 0 0 0 0 0 0
23901 1.2592 -4.0791 0.7047 H 0 0 0 0 0 0
23902 1.5233 -4.0706 2.3311 H 0 0 0 0 0 0
23903 -0.3206 -1.8839 0.6125 C 0 0 0 0 0 0
23904 -0.4794 -0.3700 0.6165 C 0 0 0 0 0 0
23905 -1.5081 -0.0269 -0.3552 N 0 3 0 0 0 0
23906 -1.5057 0.9699 -0.5098 H 0 0 0 0 0 0
23907 -1.3215 -0.5032 -1.2254 H 0 0 0 0 0 0
23908 -2.4101 -0.3106 -0.0037 H 0 0 0 0 0 0
23909 0.8498 0.2906 0.2585 C 0 0 0 0 0 0
23910 0.6982 1.7232 0.2921 O 0 0 0 0 0 0
23911 1.9494 -0.1295 1.2437 C 0 0 0 0 0 0
23912 3.2085 0.4256 0.8183 O 0 0 0 0 0 0
23913 2.0875 -1.6483 1.3121 C 0 0 0 0 0 0
23914 3.0254 -1.9944 2.3227 O 0 0 0 0 0 0
23915 3.2967 -2.9158 2.2097 H 0 0 0 0 0 0
23916 1 2 1 0 0 0
23917 1 3 1 0 0 0
23918 3 4 1 0 0 0
23919 4 6 1 0 0 0
23920 4 5 1 0 0 0
23921 5 11 1 0 0 0
23922 6 8 1 0 0 0
23923 6 7 1 0 0 0
23924 7 12 1 0 0 0
23925 8 11 1 0 0 0
23926 8 9 1 0 0 0
23927 9 10 1 0 0 0
23928 11 64 1 0 0 0
23929 12 13 1 0 0 0
23930 12 25 1 0 0 0
23931 13 18 1 0 0 0
23932 13 14 1 0 0 0
23933 14 17 1 0 0 0
23934 14 16 1 0 0 0
23935 14 15 1 0 0 0
23936 18 21 1 0 0 0
23937 18 19 1 0 0 0
23938 19 20 1 0 0 0
23939 21 24 1 0 0 0
23940 21 22 1 0 0 0
23941 22 23 1 0 0 0
23942 24 26 1 0 0 0
23943 24 25 1 0 0 0
23944 26 27 1 0 0 0
23945 27 30 1 0 0 0
23946 27 29 1 0 0 0
23947 27 28 1 0 0 0
23948 31 48 1 0 0 0
23949 31 44 1 0 0 0
23950 32 33 1 0 0 0
23951 32 49 1 0 0 0
23952 32 62 1 0 0 0
23953 33 38 1 0 0 0
23954 33 34 1 0 0 0
23955 34 37 1 0 0 0
23956 34 36 1 0 0 0
23957 34 35 1 0 0 0
23958 38 41 1 0 0 0
23959 38 39 1 0 0 0
23960 39 40 1 0 0 0
23961 41 48 1 0 0 0
23962 41 42 1 0 0 0
23963 42 43 1 0 0 0
23964 44 47 1 0 0 0
23965 44 46 1 0 0 0
23966 44 45 1 0 0 0
23967 48 49 1 0 0 0
23968 50 55 1 0 0 0
23969 50 65 1 0 0 0
23970 50 51 1 0 0 0
23971 51 54 1 0 0 0
23972 51 53 1 0 0 0
23973 51 52 1 0 0 0
23974 55 56 1 0 0 0
23975 56 61 1 0 0 0
23976 56 57 1 0 0 0
23977 57 60 1 0 0 0
23978 57 59 1 0 0 0
23979 57 58 1 0 0 0
23980 61 63 1 0 0 0
23981 61 62 1 0 0 0
23982 63 65 1 0 0 0
23983 63 64 1 0 0 0
23984 65 66 1 0 0 0
23985 66 67 1 0 0 0
23986 M END
23987 > <CHROM.0>
23988 -54.81256484
23989
23990 > <CHROM.1>
23991 -178.47685089,-51.71890743,65.87529783,-153.67072351,64.11095529,-172.45488740
23992 -80.66116055,-178.71023505,172.31381244,170.79580857,31.91088395,64.12113857
23993 60.50499769,-146.00321432,80.64949872,-72.37114653,-166.05394020,-53.87602049
23994 -168.67903607,-145.68608780,126.99185976,73.23503384,3.56661820,0.99401446
23995 1.88427844,-0.54632989,-0.56079882,-0.41361352
23996
23997 > <Name>
23998 1NEM.B
23999
24000 > <RI>
24001 3.89357e+07
24002
24003 > <Rbt.Current_Directory>
24004 /tmp/tmpkSNM9f/job_working_directory/000/8/working
24005
24006 > <Rbt.Executable>
24007 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
24008
24009 > <Rbt.Library>
24010 libRbt.so (2013.1, Build901 2013/11/27)
24011
24012 > <Rbt.Parameter_File>
24013 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
24014
24015 > <Rbt.Receptor>
24016 new.prm
24017
24018 > <SCORE>
24019 -3.95551
24020
24021 > <SCORE.INTER>
24022 -11.1113
24023
24024 > <SCORE.INTER.CONST>
24025 1
24026
24027 > <SCORE.INTER.POLAR>
24028 -4.04582
24029
24030 > <SCORE.INTER.REPUL>
24031 0.505818
24032
24033 > <SCORE.INTER.ROT>
24034 9
24035
24036 > <SCORE.INTER.VDW>
24037 -14.2846
24038
24039 > <SCORE.INTER.norm>
24040 -0.264555
24041
24042 > <SCORE.INTRA>
24043 6.27371
24044
24045 > <SCORE.INTRA.DIHEDRAL>
24046 4.92926
24047
24048 > <SCORE.INTRA.DIHEDRAL.0>
24049 22.4324
24050
24051 > <SCORE.INTRA.POLAR>
24052 -1.50873
24053
24054 > <SCORE.INTRA.POLAR.0>
24055 -1.83749
24056
24057 > <SCORE.INTRA.REPUL>
24058 0.0669969
24059
24060 > <SCORE.INTRA.REPUL.0>
24061 0
24062
24063 > <SCORE.INTRA.VDW>
24064 8.60378
24065
24066 > <SCORE.INTRA.VDW.0>
24067 -7.61953
24068
24069 > <SCORE.INTRA.norm>
24070 0.149374
24071
24072 > <SCORE.RESTR>
24073 0.860915
24074
24075 > <SCORE.RESTR.CAVITY>
24076 0.860915
24077
24078 > <SCORE.RESTR.norm>
24079 0.020498
24080
24081 > <SCORE.SYSTEM>
24082 0.0211927
24083
24084 > <SCORE.SYSTEM.CONST>
24085 0
24086
24087 > <SCORE.SYSTEM.DIHEDRAL>
24088 0.263095
24089
24090 > <SCORE.SYSTEM.VDW>
24091 -0.110355
24092
24093 > <SCORE.SYSTEM.norm>
24094 0.000504588
24095
24096 > <SCORE.heavy>
24097 42
24098
24099 > <SCORE.norm>
24100 -0.0941788
24101
24102 $$$$
24103 1NEM.B
24104 rDOCK(R) 3D
24105 libRbt.so/2013.1/901 2013/11/27
24106 67 70 0 0 0 0 0 0 0 0999 V2000
24107 3.2818 -4.5415 2.1864 O 0 0 0 0 0 0
24108 3.8879 -3.7885 2.1786 H 0 0 0 0 0 0
24109 1.9675 -4.0912 2.5209 C 0 0 0 0 0 0
24110 1.4251 -3.0495 1.5434 C 0 0 0 0 0 0
24111 0.0268 -3.2304 1.3394 O 0 0 0 0 0 0
24112 1.5209 -1.6123 2.0300 C 0 0 0 0 0 0
24113 2.8989 -1.2363 1.9751 O 0 0 0 0 0 0
24114 0.6000 -0.9573 1.0177 C 0 0 0 0 0 0
24115 1.1702 -0.9330 -0.2951 O 0 0 0 0 0 0
24116 1.3866 -1.8348 -0.5697 H 0 0 0 0 0 0
24117 -0.5610 -1.9573 1.0709 C 0 0 0 0 0 0
24118 3.4844 -0.8542 3.1868 C 0 0 0 0 0 0
24119 3.0244 0.5653 3.5458 C 0 0 0 0 0 0
24120 3.2885 1.4895 2.4116 N 0 3 0 0 0 0
24121 3.0090 1.0498 1.5476 H 0 0 0 0 0 0
24122 2.7620 2.3408 2.5412 H 0 0 0 0 0 0
24123 4.2739 1.7053 2.3763 H 0 0 0 0 0 0
24124 3.6961 1.0463 4.8361 C 0 0 0 0 0 0
24125 3.1686 0.3301 5.9449 O 0 0 0 0 0 0
24126 2.2214 0.5081 6.0225 H 0 0 0 0 0 0
24127 5.2143 0.8525 4.7745 C 0 0 0 0 0 0
24128 5.7867 1.7365 3.8190 O 0 0 0 0 0 0
24129 6.7397 1.5799 3.7650 H 0 0 0 0 0 0
24130 5.5326 -0.5930 4.4028 C 0 0 0 0 0 0
24131 4.9040 -0.9212 3.1485 O 0 0 0 0 0 0
24132 7.0207 -0.8626 4.2658 C 0 0 0 0 0 0
24133 7.6928 -0.9333 5.5823 N 0 3 0 0 0 0
24134 7.3700 -1.7484 6.0813 H 0 0 0 0 0 0
24135 8.6907 -0.9957 5.4474 H 0 0 0 0 0 0
24136 7.4759 -0.1043 6.1149 H 0 0 0 0 0 0
24137 -5.7825 -0.3945 3.2866 C 0 0 0 0 0 0
24138 -4.5607 -0.8393 -0.1828 C 0 0 0 0 0 0
24139 -4.5426 0.6057 -0.6756 C 0 0 0 0 0 0
24140 -3.6637 0.7319 -1.8627 N 0 3 0 0 0 0
24141 -3.7786 1.6480 -2.2708 H 0 0 0 0 0 0
24142 -2.7025 0.6062 -1.5843 H 0 0 0 0 0 0
24143 -3.9121 0.0274 -2.5417 H 0 0 0 0 0 0
24144 -4.0388 1.5294 0.4253 C 0 0 0 0 0 0
24145 -4.1000 2.8762 -0.0182 O 0 0 0 0 0 0
24146 -3.3888 3.3847 0.3954 H 0 0 0 0 0 0
24147 -4.8961 1.3486 1.6760 C 0 0 0 0 0 0
24148 -4.3897 2.1566 2.7306 O 0 0 0 0 0 0
24149 -4.7647 3.0454 2.6641 H 0 0 0 0 0 0
24150 -5.5846 -1.7638 3.8148 N 0 3 0 0 0 0
24151 -6.2705 -1.9503 4.5318 H 0 0 0 0 0 0
24152 -5.6905 -2.4315 3.0658 H 0 0 0 0 0 0
24153 -4.6587 -1.8419 4.2069 H 0 0 0 0 0 0
24154 -4.8782 -0.1194 2.0979 C 0 0 0 0 0 0
24155 -5.3301 -0.9531 1.0114 O 0 0 0 0 0 0
24156 -3.9589 -4.4406 2.7557 C 0 0 0 0 0 0
24157 -3.8421 -5.7438 3.4495 N 0 3 0 0 0 0
24158 -3.8231 -5.5934 4.4469 H 0 0 0 0 0 0
24159 -4.6335 -6.3236 3.2119 H 0 0 0 0 0 0
24160 -2.9910 -6.2028 3.1621 H 0 0 0 0 0 0
24161 -4.3151 -4.6607 1.2898 C 0 0 0 0 0 0
24162 -4.4363 -3.3287 0.5630 C 0 0 0 0 0 0
24163 -4.7779 -3.6073 -0.8247 N 0 3 0 0 0 0
24164 -5.0965 -2.7597 -1.2694 H 0 0 0 0 0 0
24165 -3.9633 -3.9558 -1.3085 H 0 0 0 0 0 0
24166 -5.5102 -4.3002 -0.8577 H 0 0 0 0 0 0
24167 -3.1167 -2.5664 0.6565 C 0 0 0 0 0 0
24168 -3.2485 -1.2952 -0.0092 O 0 0 0 0 0 0
24169 -2.7234 -2.3364 2.1223 C 0 0 0 0 0 0
24170 -1.4276 -1.7098 2.1759 O 0 0 0 0 0 0
24171 -2.6586 -3.6509 2.8960 C 0 0 0 0 0 0
24172 -2.4146 -3.3810 4.2701 O 0 0 0 0 0 0
24173 -1.4886 -3.1291 4.3904 H 0 0 0 0 0 0
24174 1 2 1 0 0 0
24175 1 3 1 0 0 0
24176 3 4 1 0 0 0
24177 4 6 1 0 0 0
24178 4 5 1 0 0 0
24179 5 11 1 0 0 0
24180 6 8 1 0 0 0
24181 6 7 1 0 0 0
24182 7 12 1 0 0 0
24183 8 11 1 0 0 0
24184 8 9 1 0 0 0
24185 9 10 1 0 0 0
24186 11 64 1 0 0 0
24187 12 13 1 0 0 0
24188 12 25 1 0 0 0
24189 13 18 1 0 0 0
24190 13 14 1 0 0 0
24191 14 17 1 0 0 0
24192 14 16 1 0 0 0
24193 14 15 1 0 0 0
24194 18 21 1 0 0 0
24195 18 19 1 0 0 0
24196 19 20 1 0 0 0
24197 21 24 1 0 0 0
24198 21 22 1 0 0 0
24199 22 23 1 0 0 0
24200 24 26 1 0 0 0
24201 24 25 1 0 0 0
24202 26 27 1 0 0 0
24203 27 30 1 0 0 0
24204 27 29 1 0 0 0
24205 27 28 1 0 0 0
24206 31 48 1 0 0 0
24207 31 44 1 0 0 0
24208 32 33 1 0 0 0
24209 32 49 1 0 0 0
24210 32 62 1 0 0 0
24211 33 38 1 0 0 0
24212 33 34 1 0 0 0
24213 34 37 1 0 0 0
24214 34 36 1 0 0 0
24215 34 35 1 0 0 0
24216 38 41 1 0 0 0
24217 38 39 1 0 0 0
24218 39 40 1 0 0 0
24219 41 48 1 0 0 0
24220 41 42 1 0 0 0
24221 42 43 1 0 0 0
24222 44 47 1 0 0 0
24223 44 46 1 0 0 0
24224 44 45 1 0 0 0
24225 48 49 1 0 0 0
24226 50 55 1 0 0 0
24227 50 65 1 0 0 0
24228 50 51 1 0 0 0
24229 51 54 1 0 0 0
24230 51 53 1 0 0 0
24231 51 52 1 0 0 0
24232 55 56 1 0 0 0
24233 56 61 1 0 0 0
24234 56 57 1 0 0 0
24235 57 60 1 0 0 0
24236 57 59 1 0 0 0
24237 57 58 1 0 0 0
24238 61 63 1 0 0 0
24239 61 62 1 0 0 0
24240 63 65 1 0 0 0
24241 63 64 1 0 0 0
24242 65 66 1 0 0 0
24243 66 67 1 0 0 0
24244 M END
24245 > <CHROM.0>
24246 64.78474515
24247
24248 > <CHROM.1>
24249 59.22056170,143.37290049,-120.16845730,-76.31415027,57.04529090,-81.68865823
24250 44.21799559,-62.05593974,-177.79012486,74.76636570,67.18330110,-170.74314340
24251 -173.56875415,170.36167975,170.59282162,-148.76827562,86.06378009,-166.80095880
24252 165.45351070,20.27213169,-26.56786353,162.95070954,-0.52912411,-1.21154117
24253 2.17251929,-0.05303609,0.29516573,3.00577664
24254
24255 > <Name>
24256 1NEM.B
24257
24258 > <RI>
24259 3.89357e+07
24260
24261 > <Rbt.Current_Directory>
24262 /tmp/tmpkSNM9f/job_working_directory/000/8/working
24263
24264 > <Rbt.Executable>
24265 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
24266
24267 > <Rbt.Library>
24268 libRbt.so (2013.1, Build901 2013/11/27)
24269
24270 > <Rbt.Parameter_File>
24271 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
24272
24273 > <Rbt.Receptor>
24274 new.prm
24275
24276 > <SCORE>
24277 -2.87581
24278
24279 > <SCORE.INTER>
24280 -22.1253
24281
24282 > <SCORE.INTER.CONST>
24283 1
24284
24285 > <SCORE.INTER.POLAR>
24286 -4.84639
24287
24288 > <SCORE.INTER.REPUL>
24289 0.657658
24290
24291 > <SCORE.INTER.ROT>
24292 9
24293
24294 > <SCORE.INTER.VDW>
24295 -23.3359
24296
24297 > <SCORE.INTER.norm>
24298 -0.526794
24299
24300 > <SCORE.INTRA>
24301 19.0602
24302
24303 > <SCORE.INTRA.DIHEDRAL>
24304 12.9333
24305
24306 > <SCORE.INTRA.DIHEDRAL.0>
24307 22.4324
24308
24309 > <SCORE.INTRA.POLAR>
24310 1.02364
24311
24312 > <SCORE.INTRA.POLAR.0>
24313 -1.83749
24314
24315 > <SCORE.INTRA.REPUL>
24316 0
24317
24318 > <SCORE.INTRA.REPUL.0>
24319 0
24320
24321 > <SCORE.INTRA.VDW>
24322 9.11313
24323
24324 > <SCORE.INTRA.VDW.0>
24325 -7.61953
24326
24327 > <SCORE.INTRA.norm>
24328 0.453813
24329
24330 > <SCORE.RESTR>
24331 0.0197305
24332
24333 > <SCORE.RESTR.CAVITY>
24334 0.0197305
24335
24336 > <SCORE.RESTR.norm>
24337 0.000469773
24338
24339 > <SCORE.SYSTEM>
24340 0.169645
24341
24342 > <SCORE.SYSTEM.CONST>
24343 0
24344
24345 > <SCORE.SYSTEM.DIHEDRAL>
24346 0.244244
24347
24348 > <SCORE.SYSTEM.VDW>
24349 0.0475227
24350
24351 > <SCORE.SYSTEM.norm>
24352 0.00403916
24353
24354 > <SCORE.heavy>
24355 42
24356
24357 > <SCORE.norm>
24358 -0.0684716
24359
24360 $$$$
24361 1NEM.B
24362 rDOCK(R) 3D
24363 libRbt.so/2013.1/901 2013/11/27
24364 67 70 0 0 0 0 0 0 0 0999 V2000
24365 6.5248 1.7270 0.4765 O 0 0 0 0 0 0
24366 6.4448 1.2734 1.3264 H 0 0 0 0 0 0
24367 5.3123 1.5691 -0.2632 C 0 0 0 0 0 0
24368 4.0665 1.5765 0.6214 C 0 0 0 0 0 0
24369 2.9336 1.1020 -0.1004 O 0 0 0 0 0 0
24370 4.1320 0.6401 1.8173 C 0 0 0 0 0 0
24371 5.0445 1.2136 2.7563 O 0 0 0 0 0 0
24372 2.6656 0.6497 2.2067 C 0 0 0 0 0 0
24373 2.2603 1.9083 2.7551 O 0 0 0 0 0 0
24374 2.9812 2.2767 3.2844 H 0 0 0 0 0 0
24375 2.0494 0.4564 0.8161 C 0 0 0 0 0 0
24376 4.6859 1.1171 4.1052 C 0 0 0 0 0 0
24377 4.7864 2.5033 4.7560 C 0 0 0 0 0 0
24378 6.1330 3.0847 4.5130 N 0 3 0 0 0 0
24379 6.8077 2.6317 5.1109 H 0 0 0 0 0 0
24380 6.3914 2.9439 3.5475 H 0 0 0 0 0 0
24381 6.1138 4.0734 4.7154 H 0 0 0 0 0 0
24382 4.4638 2.4282 6.2519 C 0 0 0 0 0 0
24383 3.0765 2.1744 6.4292 O 0 0 0 0 0 0
24384 2.8445 1.3386 6.0020 H 0 0 0 0 0 0
24385 5.2793 1.3284 6.9388 C 0 0 0 0 0 0
24386 6.6564 1.6814 6.9706 O 0 0 0 0 0 0
24387 7.1384 1.0504 7.5229 H 0 0 0 0 0 0
24388 5.0967 0.0109 6.1907 C 0 0 0 0 0 0
24389 5.4841 0.1773 4.8129 O 0 0 0 0 0 0
24390 5.9155 -1.1275 6.7735 C 0 0 0 0 0 0
24391 5.5958 -1.3646 8.1988 N 0 3 0 0 0 0
24392 6.0656 -2.1997 8.5143 H 0 0 0 0 0 0
24393 5.9056 -0.5772 8.7483 H 0 0 0 0 0 0
24394 4.5989 -1.4782 8.3048 H 0 0 0 0 0 0
24395 -4.9416 -0.1766 1.4250 C 0 0 0 0 0 0
24396 -1.7755 -0.3476 -0.4915 C 0 0 0 0 0 0
24397 -1.6670 1.0848 -1.0086 C 0 0 0 0 0 0
24398 -0.2707 1.3818 -1.4082 N 0 3 0 0 0 0
24399 -0.0414 0.8617 -2.2424 H 0 0 0 0 0 0
24400 -0.1760 2.3691 -1.5911 H 0 0 0 0 0 0
24401 0.3563 1.1162 -0.6630 H 0 0 0 0 0 0
24402 -2.1022 2.0668 0.0710 C 0 0 0 0 0 0
24403 -2.0710 3.3880 -0.4466 O 0 0 0 0 0 0
24404 -2.3330 4.0116 0.2448 H 0 0 0 0 0 0
24405 -3.5135 1.7191 0.5391 C 0 0 0 0 0 0
24406 -3.9008 2.5883 1.5955 O 0 0 0 0 0 0
24407 -4.8623 2.5655 1.6954 H 0 0 0 0 0 0
24408 -5.2519 0.1959 2.8243 N 0 3 0 0 0 0
24409 -4.5246 -0.1492 3.4336 H 0 0 0 0 0 0
24410 -5.3061 1.2006 2.9004 H 0 0 0 0 0 0
24411 -6.1355 -0.2100 3.0920 H 0 0 0 0 0 0
24412 -3.5466 0.2713 1.0250 C 0 0 0 0 0 0
24413 -3.0939 -0.6131 -0.0202 O 0 0 0 0 0 0
24414 0.9111 -4.1833 1.9139 C 0 0 0 0 0 0
24415 1.5439 -5.5223 1.9167 N 0 3 0 0 0 0
24416 2.3782 -5.4989 2.4834 H 0 0 0 0 0 0
24417 0.8982 -6.1988 2.2966 H 0 0 0 0 0 0
24418 1.7857 -5.7820 0.9724 H 0 0 0 0 0 0
24419 -0.4336 -4.2439 1.1983 C 0 0 0 0 0 0
24420 -1.0950 -2.8729 1.1857 C 0 0 0 0 0 0
24421 -2.3694 -2.9989 0.4927 N 0 3 0 0 0 0
24422 -2.8974 -3.7585 0.8951 H 0 0 0 0 0 0
24423 -2.8904 -2.1395 0.5871 H 0 0 0 0 0 0
24424 -2.2032 -3.1855 -0.4846 H 0 0 0 0 0 0
24425 -0.1883 -1.8675 0.4797 C 0 0 0 0 0 0
24426 -0.8086 -0.5670 0.4970 O 0 0 0 0 0 0
24427 1.1801 -1.7894 1.1708 C 0 0 0 0 0 0
24428 2.0438 -0.9138 0.4212 O 0 0 0 0 0 0
24429 1.8406 -3.1630 1.2588 C 0 0 0 0 0 0
24430 3.0418 -3.0643 2.0124 O 0 0 0 0 0 0
24431 3.6443 -2.4435 1.5801 H 0 0 0 0 0 0
24432 1 2 1 0 0 0
24433 1 3 1 0 0 0
24434 3 4 1 0 0 0
24435 4 6 1 0 0 0
24436 4 5 1 0 0 0
24437 5 11 1 0 0 0
24438 6 8 1 0 0 0
24439 6 7 1 0 0 0
24440 7 12 1 0 0 0
24441 8 11 1 0 0 0
24442 8 9 1 0 0 0
24443 9 10 1 0 0 0
24444 11 64 1 0 0 0
24445 12 13 1 0 0 0
24446 12 25 1 0 0 0
24447 13 18 1 0 0 0
24448 13 14 1 0 0 0
24449 14 17 1 0 0 0
24450 14 16 1 0 0 0
24451 14 15 1 0 0 0
24452 18 21 1 0 0 0
24453 18 19 1 0 0 0
24454 19 20 1 0 0 0
24455 21 24 1 0 0 0
24456 21 22 1 0 0 0
24457 22 23 1 0 0 0
24458 24 26 1 0 0 0
24459 24 25 1 0 0 0
24460 26 27 1 0 0 0
24461 27 30 1 0 0 0
24462 27 29 1 0 0 0
24463 27 28 1 0 0 0
24464 31 48 1 0 0 0
24465 31 44 1 0 0 0
24466 32 33 1 0 0 0
24467 32 49 1 0 0 0
24468 32 62 1 0 0 0
24469 33 38 1 0 0 0
24470 33 34 1 0 0 0
24471 34 37 1 0 0 0
24472 34 36 1 0 0 0
24473 34 35 1 0 0 0
24474 38 41 1 0 0 0
24475 38 39 1 0 0 0
24476 39 40 1 0 0 0
24477 41 48 1 0 0 0
24478 41 42 1 0 0 0
24479 42 43 1 0 0 0
24480 44 47 1 0 0 0
24481 44 46 1 0 0 0
24482 44 45 1 0 0 0
24483 48 49 1 0 0 0
24484 50 55 1 0 0 0
24485 50 65 1 0 0 0
24486 50 51 1 0 0 0
24487 51 54 1 0 0 0
24488 51 53 1 0 0 0
24489 51 52 1 0 0 0
24490 55 56 1 0 0 0
24491 56 61 1 0 0 0
24492 56 57 1 0 0 0
24493 57 60 1 0 0 0
24494 57 59 1 0 0 0
24495 57 58 1 0 0 0
24496 61 63 1 0 0 0
24497 61 62 1 0 0 0
24498 63 65 1 0 0 0
24499 63 64 1 0 0 0
24500 65 66 1 0 0 0
24501 66 67 1 0 0 0
24502 M END
24503 > <CHROM.0>
24504 68.53446376
24505
24506 > <CHROM.1>
24507 35.69646792,-166.04610844,140.25308405,-129.35742783,-36.31982696,-177.98873938
24508 -75.28940221,59.51211854,171.31687546,57.72794815,172.55622736,-85.06074557
24509 -53.28678272,-141.71297883,69.97457696,-179.03318076,161.89773052,-173.40018378
24510 51.70836063,-81.64058945,92.07050401,177.88201334,1.58011058,0.09522399,2.25859671
24511 0.08722045,-0.53359995,-0.06831042
24512
24513 > <Name>
24514 1NEM.B
24515
24516 > <RI>
24517 3.89357e+07
24518
24519 > <Rbt.Current_Directory>
24520 /tmp/tmpkSNM9f/job_working_directory/000/8/working
24521
24522 > <Rbt.Executable>
24523 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
24524
24525 > <Rbt.Library>
24526 libRbt.so (2013.1, Build901 2013/11/27)
24527
24528 > <Rbt.Parameter_File>
24529 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
24530
24531 > <Rbt.Receptor>
24532 new.prm
24533
24534 > <SCORE>
24535 -0.563827
24536
24537 > <SCORE.INTER>
24538 -11.3424
24539
24540 > <SCORE.INTER.CONST>
24541 1
24542
24543 > <SCORE.INTER.POLAR>
24544 -5.95681
24545
24546 > <SCORE.INTER.REPUL>
24547 0.71406
24548
24549 > <SCORE.INTER.ROT>
24550 9
24551
24552 > <SCORE.INTER.VDW>
24553 -9.05954
24554
24555 > <SCORE.INTER.norm>
24556 -0.270057
24557
24558 > <SCORE.INTRA>
24559 10.4368
24560
24561 > <SCORE.INTRA.DIHEDRAL>
24562 11.8527
24563
24564 > <SCORE.INTRA.DIHEDRAL.0>
24565 22.4324
24566
24567 > <SCORE.INTRA.POLAR>
24568 -0.737543
24569
24570 > <SCORE.INTRA.POLAR.0>
24571 -1.83749
24572
24573 > <SCORE.INTRA.REPUL>
24574 0
24575
24576 > <SCORE.INTRA.REPUL.0>
24577 0
24578
24579 > <SCORE.INTRA.VDW>
24580 7.01808
24581
24582 > <SCORE.INTRA.VDW.0>
24583 -7.61953
24584
24585 > <SCORE.INTRA.norm>
24586 0.248495
24587
24588 > <SCORE.RESTR>
24589 0
24590
24591 > <SCORE.RESTR.CAVITY>
24592 0
24593
24594 > <SCORE.RESTR.norm>
24595 0
24596
24597 > <SCORE.SYSTEM>
24598 0.341784
24599
24600 > <SCORE.SYSTEM.CONST>
24601 0
24602
24603 > <SCORE.SYSTEM.DIHEDRAL>
24604 0.476237
24605
24606 > <SCORE.SYSTEM.VDW>
24607 0.103666
24608
24609 > <SCORE.SYSTEM.norm>
24610 0.00813771
24611
24612 > <SCORE.heavy>
24613 42
24614
24615 > <SCORE.norm>
24616 -0.0134245
24617
24618 $$$$
24619 1NEM.B
24620 rDOCK(R) 3D
24621 libRbt.so/2013.1/901 2013/11/27
24622 67 70 0 0 0 0 0 0 0 0999 V2000
24623 2.4590 -2.0693 0.6676 O 0 0 0 0 0 0
24624 1.7577 -1.8792 0.0301 H 0 0 0 0 0 0
24625 3.6014 -1.2630 0.3730 C 0 0 0 0 0 0
24626 3.3242 0.2347 0.4950 C 0 0 0 0 0 0
24627 2.3343 0.6418 -0.4451 O 0 0 0 0 0 0
24628 2.7327 0.6639 1.8282 C 0 0 0 0 0 0
24629 3.7744 0.5756 2.8031 O 0 0 0 0 0 0
24630 2.2789 2.0607 1.4477 C 0 0 0 0 0 0
24631 3.3818 2.9491 1.2390 O 0 0 0 0 0 0
24632 3.0491 3.8293 1.0149 H 0 0 0 0 0 0
24633 1.6029 1.7348 0.1107 C 0 0 0 0 0 0
24634 5.0024 1.1448 2.4493 C 0 0 0 0 0 0
24635 6.0254 0.0278 2.2018 C 0 0 0 0 0 0
24636 6.0801 -0.8833 3.3753 N 0 3 0 0 0 0
24637 5.9477 -0.3500 4.2215 H 0 0 0 0 0 0
24638 5.3508 -1.5768 3.2975 H 0 0 0 0 0 0
24639 6.9788 -1.3418 3.4032 H 0 0 0 0 0 0
24640 7.4031 0.6128 1.8746 C 0 0 0 0 0 0
24641 7.3748 1.2092 0.5846 O 0 0 0 0 0 0
24642 8.2580 1.5315 0.3590 H 0 0 0 0 0 0
24643 7.8216 1.6569 2.9144 C 0 0 0 0 0 0
24644 8.0767 1.0326 4.1663 O 0 0 0 0 0 0
24645 7.2382 0.7854 4.5802 H 0 0 0 0 0 0
24646 6.7177 2.6994 3.0678 C 0 0 0 0 0 0
24647 5.4845 2.0503 3.4336 O 0 0 0 0 0 0
24648 7.0262 3.7477 4.1223 C 0 0 0 0 0 0
24649 8.2394 4.5266 3.7887 N 0 3 0 0 0 0
24650 8.0971 5.0135 2.9167 H 0 0 0 0 0 0
24651 8.4211 5.1961 4.5212 H 0 0 0 0 0 0
24652 9.0263 3.9012 3.7009 H 0 0 0 0 0 0
24653 -0.4134 -2.7667 1.4534 C 0 0 0 0 0 0
24654 -2.6811 -0.3250 -0.1660 C 0 0 0 0 0 0
24655 -4.0404 -0.9711 0.0904 C 0 0 0 0 0 0
24656 -5.1213 0.0331 -0.0533 N 0 3 0 0 0 0
24657 -6.0164 -0.4144 0.0786 H 0 0 0 0 0 0
24658 -5.0022 0.7568 0.6390 H 0 0 0 0 0 0
24659 -5.0815 0.4406 -0.9760 H 0 0 0 0 0 0
24660 -4.0843 -1.5620 1.4933 C 0 0 0 0 0 0
24661 -5.3228 -2.2265 1.6914 O 0 0 0 0 0 0
24662 -6.0412 -1.5790 1.6834 H 0 0 0 0 0 0
24663 -2.9275 -2.5428 1.6711 C 0 0 0 0 0 0
24664 -2.9204 -3.0467 3.0005 O 0 0 0 0 0 0
24665 -2.8421 -2.3113 3.6235 H 0 0 0 0 0 0
24666 0.4802 -2.4245 2.5835 N 0 3 0 0 0 0
24667 0.2233 -2.9703 3.3930 H 0 0 0 0 0 0
24668 1.4355 -2.6277 2.3301 H 0 0 0 0 0 0
24669 0.3904 -1.4430 2.7975 H 0 0 0 0 0 0
24670 -1.6072 -1.8305 1.3833 C 0 0 0 0 0 0
24671 -1.6297 -1.2604 0.0589 O 0 0 0 0 0 0
24672 -1.1490 3.3236 -2.5068 C 0 0 0 0 0 0
24673 -0.6056 4.5063 -3.2133 N 0 3 0 0 0 0
24674 -0.2198 5.1519 -2.5409 H 0 0 0 0 0 0
24675 0.1189 4.2132 -3.8521 H 0 0 0 0 0 0
24676 -1.3451 4.9593 -3.7288 H 0 0 0 0 0 0
24677 -2.4511 3.6896 -1.8033 C 0 0 0 0 0 0
24678 -3.0204 2.4830 -1.0703 C 0 0 0 0 0 0
24679 -4.2579 2.8968 -0.4242 N 0 3 0 0 0 0
24680 -5.0449 2.5454 -0.9484 H 0 0 0 0 0 0
24681 -4.2871 2.5279 0.5150 H 0 0 0 0 0 0
24682 -4.2988 3.9042 -0.3908 H 0 0 0 0 0 0
24683 -2.0110 1.9789 -0.0415 C 0 0 0 0 0 0
24684 -2.5458 0.8203 0.6278 O 0 0 0 0 0 0
24685 -0.6829 1.6104 -0.7171 C 0 0 0 0 0 0
24686 0.2778 1.2396 0.2900 O 0 0 0 0 0 0
24687 -0.1190 2.7823 -1.5167 C 0 0 0 0 0 0
24688 1.0403 2.3605 -2.2229 O 0 0 0 0 0 0
24689 1.4319 3.1165 -2.6817 H 0 0 0 0 0 0
24690 1 2 1 0 0 0
24691 1 3 1 0 0 0
24692 3 4 1 0 0 0
24693 4 6 1 0 0 0
24694 4 5 1 0 0 0
24695 5 11 1 0 0 0
24696 6 8 1 0 0 0
24697 6 7 1 0 0 0
24698 7 12 1 0 0 0
24699 8 11 1 0 0 0
24700 8 9 1 0 0 0
24701 9 10 1 0 0 0
24702 11 64 1 0 0 0
24703 12 13 1 0 0 0
24704 12 25 1 0 0 0
24705 13 18 1 0 0 0
24706 13 14 1 0 0 0
24707 14 17 1 0 0 0
24708 14 16 1 0 0 0
24709 14 15 1 0 0 0
24710 18 21 1 0 0 0
24711 18 19 1 0 0 0
24712 19 20 1 0 0 0
24713 21 24 1 0 0 0
24714 21 22 1 0 0 0
24715 22 23 1 0 0 0
24716 24 26 1 0 0 0
24717 24 25 1 0 0 0
24718 26 27 1 0 0 0
24719 27 30 1 0 0 0
24720 27 29 1 0 0 0
24721 27 28 1 0 0 0
24722 31 48 1 0 0 0
24723 31 44 1 0 0 0
24724 32 33 1 0 0 0
24725 32 49 1 0 0 0
24726 32 62 1 0 0 0
24727 33 38 1 0 0 0
24728 33 34 1 0 0 0
24729 34 37 1 0 0 0
24730 34 36 1 0 0 0
24731 34 35 1 0 0 0
24732 38 41 1 0 0 0
24733 38 39 1 0 0 0
24734 39 40 1 0 0 0
24735 41 48 1 0 0 0
24736 41 42 1 0 0 0
24737 42 43 1 0 0 0
24738 44 47 1 0 0 0
24739 44 46 1 0 0 0
24740 44 45 1 0 0 0
24741 48 49 1 0 0 0
24742 50 55 1 0 0 0
24743 50 65 1 0 0 0
24744 50 51 1 0 0 0
24745 51 54 1 0 0 0
24746 51 53 1 0 0 0
24747 51 52 1 0 0 0
24748 55 56 1 0 0 0
24749 56 61 1 0 0 0
24750 56 57 1 0 0 0
24751 57 60 1 0 0 0
24752 57 59 1 0 0 0
24753 57 58 1 0 0 0
24754 61 63 1 0 0 0
24755 61 62 1 0 0 0
24756 63 65 1 0 0 0
24757 63 64 1 0 0 0
24758 65 66 1 0 0 0
24759 66 67 1 0 0 0
24760 M END
24761 > <CHROM.0>
24762 58.36825330
24763
24764 > <CHROM.1>
24765 62.38535959,-62.56383225,47.39681793,-108.94352051,-178.98320678,-100.09924822
24766 -35.40407031,-176.70391243,-74.49609197,61.75925267,61.29898683,-113.66761887
24767 93.12628177,-135.26036603,177.54035729,-66.24233748,-58.32685498,73.70715717
24768 103.89770338,67.97207023,-138.07122996,61.60885380,1.32214477,0.76452786
24769 1.00032818,0.00497528,0.30189111,2.58007561
24770
24771 > <Name>
24772 1NEM.B
24773
24774 > <RI>
24775 3.89357e+07
24776
24777 > <Rbt.Current_Directory>
24778 /tmp/tmpkSNM9f/job_working_directory/000/8/working
24779
24780 > <Rbt.Executable>
24781 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
24782
24783 > <Rbt.Library>
24784 libRbt.so (2013.1, Build901 2013/11/27)
24785
24786 > <Rbt.Parameter_File>
24787 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
24788
24789 > <Rbt.Receptor>
24790 new.prm
24791
24792 > <SCORE>
24793 -0.0371433
24794
24795 > <SCORE.INTER>
24796 -24.2139
24797
24798 > <SCORE.INTER.CONST>
24799 1
24800
24801 > <SCORE.INTER.POLAR>
24802 -5.88174
24803
24804 > <SCORE.INTER.REPUL>
24805 0.945408
24806
24807 > <SCORE.INTER.ROT>
24808 9
24809
24810 > <SCORE.INTER.VDW>
24811 -23.343
24812
24813 > <SCORE.INTER.norm>
24814 -0.576522
24815
24816 > <SCORE.INTRA>
24817 24.1478
24818
24819 > <SCORE.INTRA.DIHEDRAL>
24820 16.4264
24821
24822 > <SCORE.INTRA.DIHEDRAL.0>
24823 22.4324
24824
24825 > <SCORE.INTRA.POLAR>
24826 1.14891
24827
24828 > <SCORE.INTRA.POLAR.0>
24829 -1.83749
24830
24831 > <SCORE.INTRA.REPUL>
24832 0
24833
24834 > <SCORE.INTRA.REPUL.0>
24835 0
24836
24837 > <SCORE.INTRA.VDW>
24838 12.0283
24839
24840 > <SCORE.INTRA.VDW.0>
24841 -7.61953
24842
24843 > <SCORE.INTRA.norm>
24844 0.574948
24845
24846 > <SCORE.RESTR>
24847 0
24848
24849 > <SCORE.RESTR.CAVITY>
24850 0
24851
24852 > <SCORE.RESTR.norm>
24853 0
24854
24855 > <SCORE.SYSTEM>
24856 0.0289406
24857
24858 > <SCORE.SYSTEM.CONST>
24859 0
24860
24861 > <SCORE.SYSTEM.DIHEDRAL>
24862 0.148742
24863
24864 > <SCORE.SYSTEM.POLAR>
24865 -0.0101323
24866
24867 > <SCORE.SYSTEM.VDW>
24868 -0.0109803
24869
24870 > <SCORE.SYSTEM.norm>
24871 0.000689061
24872
24873 > <SCORE.heavy>
24874 42
24875
24876 > <SCORE.norm>
24877 -0.000884364
24878
24879 $$$$
24880 1NEM.B
24881 rDOCK(R) 3D
24882 libRbt.so/2013.1/901 2013/11/27
24883 67 70 0 0 0 0 0 0 0 0999 V2000
24884 2.7081 -0.1093 -1.5159 O 0 0 0 0 0 0
24885 3.5627 0.2026 -1.1892 H 0 0 0 0 0 0
24886 2.6145 -1.5231 -1.3297 C 0 0 0 0 0 0
24887 2.5865 -1.9321 0.1423 C 0 0 0 0 0 0
24888 3.7734 -1.5072 0.8057 O 0 0 0 0 0 0
24889 1.4815 -1.2829 0.9602 C 0 0 0 0 0 0
24890 0.2484 -1.8875 0.5636 O 0 0 0 0 0 0
24891 1.9849 -1.6224 2.3506 C 0 0 0 0 0 0
24892 1.8743 -3.0202 2.6390 O 0 0 0 0 0 0
24893 2.1313 -3.1814 3.5574 H 0 0 0 0 0 0
24894 3.4574 -1.2350 2.1712 C 0 0 0 0 0 0
24895 -0.9097 -1.3813 1.1635 C 0 0 0 0 0 0
24896 -1.8828 -2.5356 1.4392 C 0 0 0 0 0 0
24897 -2.1192 -3.3123 0.1937 N 0 3 0 0 0 0
24898 -1.4939 -4.1037 0.1672 H 0 0 0 0 0 0
24899 -3.0744 -3.6379 0.1760 H 0 0 0 0 0 0
24900 -1.9499 -2.7223 -0.6076 H 0 0 0 0 0 0
24901 -3.1929 -2.0133 2.0377 C 0 0 0 0 0 0
24902 -2.9648 -1.5626 3.3664 O 0 0 0 0 0 0
24903 -3.8113 -1.3637 3.7892 H 0 0 0 0 0 0
24904 -3.7665 -0.8678 1.1980 C 0 0 0 0 0 0
24905 -4.2128 -1.3541 -0.0615 O 0 0 0 0 0 0
24906 -4.8450 -2.0731 0.0760 H 0 0 0 0 0 0
24907 -2.6989 0.2035 0.9939 C 0 0 0 0 0 0
24908 -1.5377 -0.3807 0.3726 O 0 0 0 0 0 0
24909 -3.1661 1.3566 0.1232 C 0 0 0 0 0 0
24910 -4.6155 1.2790 -0.1652 N 0 3 0 0 0 0
24911 -5.1368 1.4971 0.6704 H 0 0 0 0 0 0
24912 -4.8500 1.9411 -0.8895 H 0 0 0 0 0 0
24913 -4.8471 0.3466 -0.4732 H 0 0 0 0 0 0
24914 3.4101 3.1267 1.3482 C 0 0 0 0 0 0
24915 3.3961 2.4045 4.9821 C 0 0 0 0 0 0
24916 2.1071 3.0989 5.4149 C 0 0 0 0 0 0
24917 1.6505 2.5657 6.7206 N 0 3 0 0 0 0
24918 0.7412 2.9452 6.9399 H 0 0 0 0 0 0
24919 1.5919 1.5600 6.6712 H 0 0 0 0 0 0
24920 2.3076 2.8293 7.4401 H 0 0 0 0 0 0
24921 1.0183 2.8813 4.3727 C 0 0 0 0 0 0
24922 -0.1496 3.5952 4.7481 O 0 0 0 0 0 0
24923 -0.5051 3.2241 5.5676 H 0 0 0 0 0 0
24924 1.5122 3.3614 3.0099 C 0 0 0 0 0 0
24925 0.5278 3.0982 2.0183 O 0 0 0 0 0 0
24926 -0.1912 3.7396 2.0998 H 0 0 0 0 0 0
24927 3.8665 4.5315 1.4538 N 0 3 0 0 0 0
24928 4.5980 4.6994 0.7783 H 0 0 0 0 0 0
24929 3.0915 5.1513 1.2714 H 0 0 0 0 0 0
24930 4.2213 4.7005 2.3826 H 0 0 0 0 0 0
24931 2.8086 2.6363 2.6537 C 0 0 0 0 0 0
24932 3.7934 2.8451 3.6863 O 0 0 0 0 0 0
24933 7.1582 0.0844 3.7299 C 0 0 0 0 0 0
24934 8.3483 -0.7015 3.3307 N 0 3 0 0 0 0
24935 8.1381 -1.6861 3.3942 H 0 0 0 0 0 0
24936 8.6000 -0.4719 2.3805 H 0 0 0 0 0 0
24937 9.1181 -0.4815 3.9446 H 0 0 0 0 0 0
24938 6.7619 -0.2608 5.1609 C 0 0 0 0 0 0
24939 5.5375 0.5385 5.5844 C 0 0 0 0 0 0
24940 5.2132 0.1655 6.9540 N 0 3 0 0 0 0
24941 5.3467 -0.8273 7.0728 H 0 0 0 0 0 0
24942 5.8165 0.6651 7.5908 H 0 0 0 0 0 0
24943 4.2517 0.4011 7.1475 H 0 0 0 0 0 0
24944 4.3715 0.2346 4.6466 C 0 0 0 0 0 0
24945 3.2254 1.0160 5.0368 O 0 0 0 0 0 0
24946 4.7418 0.5624 3.1934 C 0 0 0 0 0 0
24947 3.6623 0.1677 2.3254 O 0 0 0 0 0 0
24948 6.0067 -0.1742 2.7596 C 0 0 0 0 0 0
24949 6.3808 0.2526 1.4564 O 0 0 0 0 0 0
24950 5.6519 0.0906 0.8418 H 0 0 0 0 0 0
24951 1 2 1 0 0 0
24952 1 3 1 0 0 0
24953 3 4 1 0 0 0
24954 4 6 1 0 0 0
24955 4 5 1 0 0 0
24956 5 11 1 0 0 0
24957 6 8 1 0 0 0
24958 6 7 1 0 0 0
24959 7 12 1 0 0 0
24960 8 11 1 0 0 0
24961 8 9 1 0 0 0
24962 9 10 1 0 0 0
24963 11 64 1 0 0 0
24964 12 13 1 0 0 0
24965 12 25 1 0 0 0
24966 13 18 1 0 0 0
24967 13 14 1 0 0 0
24968 14 17 1 0 0 0
24969 14 16 1 0 0 0
24970 14 15 1 0 0 0
24971 18 21 1 0 0 0
24972 18 19 1 0 0 0
24973 19 20 1 0 0 0
24974 21 24 1 0 0 0
24975 21 22 1 0 0 0
24976 22 23 1 0 0 0
24977 24 26 1 0 0 0
24978 24 25 1 0 0 0
24979 26 27 1 0 0 0
24980 27 30 1 0 0 0
24981 27 29 1 0 0 0
24982 27 28 1 0 0 0
24983 31 48 1 0 0 0
24984 31 44 1 0 0 0
24985 32 33 1 0 0 0
24986 32 49 1 0 0 0
24987 32 62 1 0 0 0
24988 33 38 1 0 0 0
24989 33 34 1 0 0 0
24990 34 37 1 0 0 0
24991 34 36 1 0 0 0
24992 34 35 1 0 0 0
24993 38 41 1 0 0 0
24994 38 39 1 0 0 0
24995 39 40 1 0 0 0
24996 41 48 1 0 0 0
24997 41 42 1 0 0 0
24998 42 43 1 0 0 0
24999 44 47 1 0 0 0
25000 44 46 1 0 0 0
25001 44 45 1 0 0 0
25002 48 49 1 0 0 0
25003 50 55 1 0 0 0
25004 50 65 1 0 0 0
25005 50 51 1 0 0 0
25006 51 54 1 0 0 0
25007 51 53 1 0 0 0
25008 51 52 1 0 0 0
25009 55 56 1 0 0 0
25010 56 61 1 0 0 0
25011 56 57 1 0 0 0
25012 57 60 1 0 0 0
25013 57 59 1 0 0 0
25014 57 58 1 0 0 0
25015 61 63 1 0 0 0
25016 61 62 1 0 0 0
25017 63 65 1 0 0 0
25018 63 64 1 0 0 0
25019 65 66 1 0 0 0
25020 66 67 1 0 0 0
25021 M END
25022 > <CHROM.0>
25023 56.96245083
25024
25025 > <CHROM.1>
25026 65.96241825,-60.23013663,-177.22990311,-142.23751679,-175.05402236,-113.69056954
25027 95.04807792,-171.21253616,55.17480569,8.49655596,71.58866371,66.25150434
25028 154.76075416,179.78589832,-172.88582346,-65.09184916,75.59164783,59.60991646
25029 -39.49074679,61.21959365,-70.04556189,-179.90977196,1.75425838,0.27685460
25030 2.41532047,-2.74328731,-0.17927741,0.67776226
25031
25032 > <Name>
25033 1NEM.B
25034
25035 > <RI>
25036 3.89357e+07
25037
25038 > <Rbt.Current_Directory>
25039 /tmp/tmpkSNM9f/job_working_directory/000/8/working
25040
25041 > <Rbt.Executable>
25042 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
25043
25044 > <Rbt.Library>
25045 libRbt.so (2013.1, Build901 2013/11/27)
25046
25047 > <Rbt.Parameter_File>
25048 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
25049
25050 > <Rbt.Receptor>
25051 new.prm
25052
25053 > <SCORE>
25054 1.55502
25055
25056 > <SCORE.INTER>
25057 -11.4857
25058
25059 > <SCORE.INTER.CONST>
25060 1
25061
25062 > <SCORE.INTER.POLAR>
25063 -5.04728
25064
25065 > <SCORE.INTER.REPUL>
25066 2.06421
25067
25068 > <SCORE.INTER.ROT>
25069 9
25070
25071 > <SCORE.INTER.VDW>
25072 -19.0459
25073
25074 > <SCORE.INTER.norm>
25075 -0.273468
25076
25077 > <SCORE.INTRA>
25078 12.9976
25079
25080 > <SCORE.INTRA.DIHEDRAL>
25081 3.08689
25082
25083 > <SCORE.INTRA.DIHEDRAL.0>
25084 22.4324
25085
25086 > <SCORE.INTRA.POLAR>
25087 1.05407
25088
25089 > <SCORE.INTRA.POLAR.0>
25090 -1.83749
25091
25092 > <SCORE.INTRA.REPUL>
25093 0
25094
25095 > <SCORE.INTRA.REPUL.0>
25096 0
25097
25098 > <SCORE.INTRA.VDW>
25099 7.87025
25100
25101 > <SCORE.INTRA.VDW.0>
25102 -7.61953
25103
25104 > <SCORE.INTRA.norm>
25105 0.309466
25106
25107 > <SCORE.RESTR>
25108 0
25109
25110 > <SCORE.RESTR.CAVITY>
25111 0
25112
25113 > <SCORE.RESTR.norm>
25114 0
25115
25116 > <SCORE.SYSTEM>
25117 0.0431218
25118
25119 > <SCORE.SYSTEM.CONST>
25120 0
25121
25122 > <SCORE.SYSTEM.DIHEDRAL>
25123 0.179825
25124
25125 > <SCORE.SYSTEM.POLAR>
25126 -0.0142256
25127
25128 > <SCORE.SYSTEM.VDW>
25129 0.00157639
25130
25131 > <SCORE.SYSTEM.norm>
25132 0.00102671
25133
25134 > <SCORE.heavy>
25135 42
25136
25137 > <SCORE.norm>
25138 0.0370243
25139
25140 $$$$
25141 1NEM.B
25142 rDOCK(R) 3D
25143 libRbt.so/2013.1/901 2013/11/27
25144 67 70 0 0 0 0 0 0 0 0999 V2000
25145 6.5015 0.5578 -2.5626 O 0 0 0 0 0 0
25146 6.4166 -0.4029 -2.4980 H 0 0 0 0 0 0
25147 5.7350 1.1743 -1.5260 C 0 0 0 0 0 0
25148 6.2703 0.8738 -0.1268 C 0 0 0 0 0 0
25149 6.9863 1.9921 0.3893 O 0 0 0 0 0 0
25150 5.1984 0.6340 0.9245 C 0 0 0 0 0 0
25151 4.6186 -0.6446 0.6559 O 0 0 0 0 0 0
25152 6.0596 0.7384 2.1693 C 0 0 0 0 0 0
25153 6.9522 -0.3726 2.3035 O 0 0 0 0 0 0
25154 7.3937 -0.3298 3.1631 H 0 0 0 0 0 0
25155 6.8439 2.0058 1.8099 C 0 0 0 0 0 0
25156 3.2273 -0.7302 0.7756 C 0 0 0 0 0 0
25157 2.7083 -1.8467 -0.1407 C 0 0 0 0 0 0
25158 3.1991 -1.6374 -1.5284 N 0 3 0 0 0 0
25159 4.1615 -1.3358 -1.5028 H 0 0 0 0 0 0
25160 3.1316 -2.5028 -2.0436 H 0 0 0 0 0 0
25161 2.6369 -0.9317 -1.9809 H 0 0 0 0 0 0
25162 1.1794 -1.9293 -0.0874 C 0 0 0 0 0 0
25163 0.7723 -2.4397 1.1753 O 0 0 0 0 0 0
25164 -0.1916 -2.5124 1.1981 H 0 0 0 0 0 0
25165 0.5431 -0.5547 -0.3153 C 0 0 0 0 0 0
25166 0.7502 -0.1309 -1.6568 O 0 0 0 0 0 0
25167 0.0135 -0.4308 -2.2072 H 0 0 0 0 0 0
25168 1.1506 0.4586 0.6506 C 0 0 0 0 0 0
25169 2.5802 0.4994 0.4753 O 0 0 0 0 0 0
25170 0.6145 1.8662 0.4576 C 0 0 0 0 0 0
25171 1.0510 2.4520 -0.8293 N 0 3 0 0 0 0
25172 0.9642 1.7616 -1.5597 H 0 0 0 0 0 0
25173 0.4721 3.2484 -1.0498 H 0 0 0 0 0 0
25174 2.0136 2.7452 -0.7554 H 0 0 0 0 0 0
25175 6.6789 -0.2014 7.6432 C 0 0 0 0 0 0
25176 5.2040 1.4546 4.6752 C 0 0 0 0 0 0
25177 3.7157 1.2089 4.9107 C 0 0 0 0 0 0
25178 2.9060 2.1614 4.1140 N 0 3 0 0 0 0
25179 3.1226 3.1060 4.3966 H 0 0 0 0 0 0
25180 3.1185 2.0465 3.1348 H 0 0 0 0 0 0
25181 1.9250 1.9805 4.2687 H 0 0 0 0 0 0
25182 3.3833 1.3765 6.3873 C 0 0 0 0 0 0
25183 2.0146 1.0699 6.6049 O 0 0 0 0 0 0
25184 1.4624 1.6857 6.1036 H 0 0 0 0 0 0
25185 4.2678 0.4499 7.2185 C 0 0 0 0 0 0
25186 4.0123 0.6504 8.6027 O 0 0 0 0 0 0
25187 4.2013 1.5697 8.8354 H 0 0 0 0 0 0
25188 8.0909 0.2202 7.4960 N 0 3 0 0 0 0
25189 8.2959 0.3747 6.5195 H 0 0 0 0 0 0
25190 8.2419 1.0747 8.0108 H 0 0 0 0 0 0
25191 8.6963 -0.5014 7.8565 H 0 0 0 0 0 0
25192 5.7365 0.7434 6.9182 C 0 0 0 0 0 0
25193 5.9911 0.6048 5.5055 O 0 0 0 0 0 0
25194 8.6720 5.3947 3.7516 C 0 0 0 0 0 0
25195 10.0014 5.8556 3.2892 N 0 3 0 0 0 0
25196 10.4749 6.3283 4.0443 H 0 0 0 0 0 0
25197 10.5492 5.0609 2.9939 H 0 0 0 0 0 0
25198 9.8862 6.4911 2.5142 H 0 0 0 0 0 0
25199 8.8211 4.5637 5.0209 C 0 0 0 0 0 0
25200 7.4617 4.0809 5.5068 C 0 0 0 0 0 0
25201 7.6726 3.2987 6.7167 N 0 3 0 0 0 0
25202 8.2078 2.4730 6.4944 H 0 0 0 0 0 0
25203 8.1756 3.8540 7.3932 H 0 0 0 0 0 0
25204 6.7803 3.0277 7.1013 H 0 0 0 0 0 0
25205 6.7944 3.2378 4.4227 C 0 0 0 0 0 0
25206 5.4969 2.8084 4.8794 O 0 0 0 0 0 0
25207 6.6380 4.0434 3.1255 C 0 0 0 0 0 0
25208 6.1032 3.1902 2.0957 O 0 0 0 0 0 0
25209 7.9776 4.5985 2.6479 C 0 0 0 0 0 0
25210 7.7683 5.4370 1.5193 O 0 0 0 0 0 0
25211 7.4136 4.9122 0.7885 H 0 0 0 0 0 0
25212 1 2 1 0 0 0
25213 1 3 1 0 0 0
25214 3 4 1 0 0 0
25215 4 6 1 0 0 0
25216 4 5 1 0 0 0
25217 5 11 1 0 0 0
25218 6 8 1 0 0 0
25219 6 7 1 0 0 0
25220 7 12 1 0 0 0
25221 8 11 1 0 0 0
25222 8 9 1 0 0 0
25223 9 10 1 0 0 0
25224 11 64 1 0 0 0
25225 12 13 1 0 0 0
25226 12 25 1 0 0 0
25227 13 18 1 0 0 0
25228 13 14 1 0 0 0
25229 14 17 1 0 0 0
25230 14 16 1 0 0 0
25231 14 15 1 0 0 0
25232 18 21 1 0 0 0
25233 18 19 1 0 0 0
25234 19 20 1 0 0 0
25235 21 24 1 0 0 0
25236 21 22 1 0 0 0
25237 22 23 1 0 0 0
25238 24 26 1 0 0 0
25239 24 25 1 0 0 0
25240 26 27 1 0 0 0
25241 27 30 1 0 0 0
25242 27 29 1 0 0 0
25243 27 28 1 0 0 0
25244 31 48 1 0 0 0
25245 31 44 1 0 0 0
25246 32 33 1 0 0 0
25247 32 49 1 0 0 0
25248 32 62 1 0 0 0
25249 33 38 1 0 0 0
25250 33 34 1 0 0 0
25251 34 37 1 0 0 0
25252 34 36 1 0 0 0
25253 34 35 1 0 0 0
25254 38 41 1 0 0 0
25255 38 39 1 0 0 0
25256 39 40 1 0 0 0
25257 41 48 1 0 0 0
25258 41 42 1 0 0 0
25259 42 43 1 0 0 0
25260 44 47 1 0 0 0
25261 44 46 1 0 0 0
25262 44 45 1 0 0 0
25263 48 49 1 0 0 0
25264 50 55 1 0 0 0
25265 50 65 1 0 0 0
25266 50 51 1 0 0 0
25267 51 54 1 0 0 0
25268 51 53 1 0 0 0
25269 51 52 1 0 0 0
25270 55 56 1 0 0 0
25271 56 61 1 0 0 0
25272 56 57 1 0 0 0
25273 57 60 1 0 0 0
25274 57 59 1 0 0 0
25275 57 58 1 0 0 0
25276 61 63 1 0 0 0
25277 61 62 1 0 0 0
25278 63 65 1 0 0 0
25279 63 64 1 0 0 0
25280 65 66 1 0 0 0
25281 66 67 1 0 0 0
25282 M END
25283 > <CHROM.0>
25284 168.80418067
25285
25286 > <CHROM.1>
25287 65.75309253,102.98169374,-138.20360075,152.96797045,-172.38617796,-130.74844933
25288 40.87741805,-178.54892855,90.45347790,-68.14087260,43.31148187,-171.75231649
25289 -50.88183230,-167.45385420,-60.74925453,-61.79096432,-59.79760276,-53.44265951
25290 -64.48533868,-133.46822436,-56.58560599,174.14311539,4.95582766,1.40664234
25291 2.74355815,-2.38348353,0.62080630,1.62088154
25292
25293 > <Name>
25294 1NEM.B
25295
25296 > <RI>
25297 3.89357e+07
25298
25299 > <Rbt.Current_Directory>
25300 /tmp/tmpkSNM9f/job_working_directory/000/8/working
25301
25302 > <Rbt.Executable>
25303 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
25304
25305 > <Rbt.Library>
25306 libRbt.so (2013.1, Build901 2013/11/27)
25307
25308 > <Rbt.Parameter_File>
25309 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
25310
25311 > <Rbt.Receptor>
25312 new.prm
25313
25314 > <SCORE>
25315 2.90862
25316
25317 > <SCORE.INTER>
25318 -6.30894
25319
25320 > <SCORE.INTER.CONST>
25321 1
25322
25323 > <SCORE.INTER.POLAR>
25324 -0.949974
25325
25326 > <SCORE.INTER.REPUL>
25327 0.11268
25328
25329 > <SCORE.INTER.ROT>
25330 9
25331
25332 > <SCORE.INTER.VDW>
25333 -18.0424
25334
25335 > <SCORE.INTER.norm>
25336 -0.150213
25337
25338 > <SCORE.INTRA>
25339 7.54036
25340
25341 > <SCORE.INTRA.DIHEDRAL>
25342 11.2087
25343
25344 > <SCORE.INTRA.DIHEDRAL.0>
25345 22.4324
25346
25347 > <SCORE.INTRA.POLAR>
25348 0.105821
25349
25350 > <SCORE.INTRA.POLAR.0>
25351 -1.83749
25352
25353 > <SCORE.INTRA.REPUL>
25354 0
25355
25356 > <SCORE.INTRA.REPUL.0>
25357 0
25358
25359 > <SCORE.INTRA.VDW>
25360 1.57621
25361
25362 > <SCORE.INTRA.VDW.0>
25363 -7.61953
25364
25365 > <SCORE.INTRA.norm>
25366 0.179532
25367
25368 > <SCORE.RESTR>
25369 1.45604
25370
25371 > <SCORE.RESTR.CAVITY>
25372 1.45604
25373
25374 > <SCORE.RESTR.norm>
25375 0.0346676
25376
25377 > <SCORE.SYSTEM>
25378 0.22115
25379
25380 > <SCORE.SYSTEM.CONST>
25381 0
25382
25383 > <SCORE.SYSTEM.DIHEDRAL>
25384 0.71443
25385
25386 > <SCORE.SYSTEM.VDW>
25387 -0.136065
25388
25389 > <SCORE.SYSTEM.norm>
25390 0.00526549
25391
25392 > <SCORE.heavy>
25393 42
25394
25395 > <SCORE.norm>
25396 0.0692527
25397
25398 $$$$
25399 1NEM.B
25400 rDOCK(R) 3D
25401 libRbt.so/2013.1/901 2013/11/27
25402 67 70 0 0 0 0 0 0 0 0999 V2000
25403 1.4496 -4.3596 3.1341 O 0 0 0 0 0 0
25404 1.6222 -5.2755 3.3905 H 0 0 0 0 0 0
25405 2.1068 -4.0798 1.8965 C 0 0 0 0 0 0
25406 1.4157 -2.9839 1.0864 C 0 0 0 0 0 0
25407 0.0146 -3.2274 1.0025 O 0 0 0 0 0 0
25408 1.4896 -1.5964 1.7037 C 0 0 0 0 0 0
25409 2.8342 -1.1355 1.5529 O 0 0 0 0 0 0
25410 0.4381 -0.9039 0.8571 C 0 0 0 0 0 0
25411 0.8683 -0.7207 -0.4958 O 0 0 0 0 0 0
25412 0.9804 -1.5835 -0.9184 H 0 0 0 0 0 0
25413 -0.6602 -1.9717 0.9222 C 0 0 0 0 0 0
25414 3.0689 0.2044 1.8796 C 0 0 0 0 0 0
25415 4.5783 0.4790 1.8363 C 0 0 0 0 0 0
25416 5.3001 -0.5021 2.6888 N 0 3 0 0 0 0
25417 4.9975 -1.4361 2.4565 H 0 0 0 0 0 0
25418 6.2934 -0.4210 2.5286 H 0 0 0 0 0 0
25419 5.0996 -0.3149 3.6602 H 0 0 0 0 0 0
25420 4.8823 1.9219 2.2523 C 0 0 0 0 0 0
25421 4.4418 2.8144 1.2375 O 0 0 0 0 0 0
25422 4.5933 3.7261 1.5219 H 0 0 0 0 0 0
25423 4.1971 2.2714 3.5769 C 0 0 0 0 0 0
25424 4.7896 1.5450 4.6462 O 0 0 0 0 0 0
25425 4.4557 1.8822 5.4891 H 0 0 0 0 0 0
25426 2.7091 1.9447 3.4870 C 0 0 0 0 0 0
25427 2.5370 0.5543 3.1507 O 0 0 0 0 0 0
25428 1.9582 2.2107 4.7798 C 0 0 0 0 0 0
25429 0.9408 3.2732 4.6191 N 0 3 0 0 0 0
25430 1.3845 4.1162 4.2875 H 0 0 0 0 0 0
25431 0.2456 2.9748 3.9515 H 0 0 0 0 0 0
25432 0.4990 3.4522 5.5084 H 0 0 0 0 0 0
25433 -5.9049 -0.4314 3.2175 C 0 0 0 0 0 0
25434 -4.5616 -0.8224 -0.2132 C 0 0 0 0 0 0
25435 -4.4968 0.6326 -0.6712 C 0 0 0 0 0 0
25436 -3.5714 0.7679 -1.8214 N 0 3 0 0 0 0
25437 -3.7480 0.0276 -2.4845 H 0 0 0 0 0 0
25438 -3.7177 1.6606 -2.2674 H 0 0 0 0 0 0
25439 -2.6181 0.7071 -1.4951 H 0 0 0 0 0 0
25440 -4.0174 1.5209 0.4690 C 0 0 0 0 0 0
25441 -4.0357 2.8784 0.0550 O 0 0 0 0 0 0
25442 -3.3973 3.0062 -0.6603 H 0 0 0 0 0 0
25443 -4.9247 1.3293 1.6823 C 0 0 0 0 0 0
25444 -4.4430 2.1030 2.7736 O 0 0 0 0 0 0
25445 -4.7757 3.0078 2.6988 H 0 0 0 0 0 0
25446 -6.0028 -1.8824 3.4971 N 0 3 0 0 0 0
25447 -6.8555 -2.0707 4.0038 H 0 0 0 0 0 0
25448 -6.0090 -2.3926 2.6267 H 0 0 0 0 0 0
25449 -5.2115 -2.1718 4.0513 H 0 0 0 0 0 0
25450 -4.9511 -0.1479 2.0701 C 0 0 0 0 0 0
25451 -5.3776 -0.9476 0.9485 O 0 0 0 0 0 0
25452 -4.0737 -4.4991 2.6837 C 0 0 0 0 0 0
25453 -4.0082 -5.8277 3.3349 N 0 3 0 0 0 0
25454 -4.1279 -5.7204 4.3309 H 0 0 0 0 0 0
25455 -4.7411 -6.4180 2.9698 H 0 0 0 0 0 0
25456 -3.1115 -6.2503 3.1474 H 0 0 0 0 0 0
25457 -4.4737 -4.6550 1.2209 C 0 0 0 0 0 0
25458 -4.5430 -3.2964 0.5377 C 0 0 0 0 0 0
25459 -4.9295 -3.5139 -0.8491 N 0 3 0 0 0 0
25460 -4.1047 -3.6763 -1.4067 H 0 0 0 0 0 0
25461 -5.5386 -4.3168 -0.9070 H 0 0 0 0 0 0
25462 -5.4139 -2.6992 -1.1945 H 0 0 0 0 0 0
25463 -3.1843 -2.6049 0.6223 C 0 0 0 0 0 0
25464 -3.2659 -1.3085 -0.0014 O 0 0 0 0 0 0
25465 -2.7468 -2.4411 2.0845 C 0 0 0 0 0 0
25466 -1.4198 -1.8827 2.1257 O 0 0 0 0 0 0
25467 -2.7319 -3.7808 2.8165 C 0 0 0 0 0 0
25468 -2.4435 -3.5667 4.1918 O 0 0 0 0 0 0
25469 -2.8365 -2.7306 4.4779 H 0 0 0 0 0 0
25470 1 2 1 0 0 0
25471 1 3 1 0 0 0
25472 3 4 1 0 0 0
25473 4 6 1 0 0 0
25474 4 5 1 0 0 0
25475 5 11 1 0 0 0
25476 6 8 1 0 0 0
25477 6 7 1 0 0 0
25478 7 12 1 0 0 0
25479 8 11 1 0 0 0
25480 8 9 1 0 0 0
25481 9 10 1 0 0 0
25482 11 64 1 0 0 0
25483 12 13 1 0 0 0
25484 12 25 1 0 0 0
25485 13 18 1 0 0 0
25486 13 14 1 0 0 0
25487 14 17 1 0 0 0
25488 14 16 1 0 0 0
25489 14 15 1 0 0 0
25490 18 21 1 0 0 0
25491 18 19 1 0 0 0
25492 19 20 1 0 0 0
25493 21 24 1 0 0 0
25494 21 22 1 0 0 0
25495 22 23 1 0 0 0
25496 24 26 1 0 0 0
25497 24 25 1 0 0 0
25498 26 27 1 0 0 0
25499 27 30 1 0 0 0
25500 27 29 1 0 0 0
25501 27 28 1 0 0 0
25502 31 48 1 0 0 0
25503 31 44 1 0 0 0
25504 32 33 1 0 0 0
25505 32 49 1 0 0 0
25506 32 62 1 0 0 0
25507 33 38 1 0 0 0
25508 33 34 1 0 0 0
25509 34 37 1 0 0 0
25510 34 36 1 0 0 0
25511 34 35 1 0 0 0
25512 38 41 1 0 0 0
25513 38 39 1 0 0 0
25514 39 40 1 0 0 0
25515 41 48 1 0 0 0
25516 41 42 1 0 0 0
25517 42 43 1 0 0 0
25518 44 47 1 0 0 0
25519 44 46 1 0 0 0
25520 44 45 1 0 0 0
25521 48 49 1 0 0 0
25522 50 55 1 0 0 0
25523 50 65 1 0 0 0
25524 50 51 1 0 0 0
25525 51 54 1 0 0 0
25526 51 53 1 0 0 0
25527 51 52 1 0 0 0
25528 55 56 1 0 0 0
25529 56 61 1 0 0 0
25530 56 57 1 0 0 0
25531 57 60 1 0 0 0
25532 57 59 1 0 0 0
25533 57 58 1 0 0 0
25534 61 63 1 0 0 0
25535 61 62 1 0 0 0
25536 63 65 1 0 0 0
25537 63 64 1 0 0 0
25538 65 66 1 0 0 0
25539 66 67 1 0 0 0
25540 M END
25541 > <CHROM.0>
25542 -58.14143302
25543
25544 > <CHROM.1>
25545 152.63116445,-48.24629254,170.87521779,172.73753192,64.95250305,-88.76797258
25546 50.06385419,177.11511682,170.39921731,116.15594923,-57.06744752,175.02074353
25547 -159.60948311,171.17872259,45.06057436,-64.61424856,84.31710188,-156.58945163
25548 -87.76965762,16.04590165,-17.87376492,-87.68370961,-0.96241039,-0.86404228
25549 1.84032819,-0.30802156,0.19319377,3.08443074
25550
25551 > <Name>
25552 1NEM.B
25553
25554 > <RI>
25555 3.89357e+07
25556
25557 > <Rbt.Current_Directory>
25558 /tmp/tmpkSNM9f/job_working_directory/000/8/working
25559
25560 > <Rbt.Executable>
25561 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
25562
25563 > <Rbt.Library>
25564 libRbt.so (2013.1, Build901 2013/11/27)
25565
25566 > <Rbt.Parameter_File>
25567 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
25568
25569 > <Rbt.Receptor>
25570 new.prm
25571
25572 > <SCORE>
25573 3.50546
25574
25575 > <SCORE.INTER>
25576 -19.1919
25577
25578 > <SCORE.INTER.CONST>
25579 1
25580
25581 > <SCORE.INTER.POLAR>
25582 -6.1299
25583
25584 > <SCORE.INTER.REPUL>
25585 2.21989
25586
25587 > <SCORE.INTER.ROT>
25588 9
25589
25590 > <SCORE.INTER.VDW>
25591 -23.8497
25592
25593 > <SCORE.INTER.norm>
25594 -0.456949
25595
25596 > <SCORE.INTRA>
25597 22.7698
25598
25599 > <SCORE.INTRA.DIHEDRAL>
25600 14.3351
25601
25602 > <SCORE.INTRA.DIHEDRAL.0>
25603 22.4324
25604
25605 > <SCORE.INTRA.POLAR>
25606 1.00395
25607
25608 > <SCORE.INTRA.POLAR.0>
25609 -1.83749
25610
25611 > <SCORE.INTRA.REPUL>
25612 0.0230358
25613
25614 > <SCORE.INTRA.REPUL.0>
25615 0
25616
25617 > <SCORE.INTRA.VDW>
25618 12.0736
25619
25620 > <SCORE.INTRA.VDW.0>
25621 -7.61953
25622
25623 > <SCORE.INTRA.norm>
25624 0.542137
25625
25626 > <SCORE.RESTR>
25627 0
25628
25629 > <SCORE.RESTR.CAVITY>
25630 0
25631
25632 > <SCORE.RESTR.norm>
25633 0
25634
25635 > <SCORE.SYSTEM>
25636 -0.0724441
25637
25638 > <SCORE.SYSTEM.CONST>
25639 0
25640
25641 > <SCORE.SYSTEM.DIHEDRAL>
25642 0.152495
25643
25644 > <SCORE.SYSTEM.VDW>
25645 -0.148692
25646
25647 > <SCORE.SYSTEM.norm>
25648 -0.00172486
25649
25650 > <SCORE.heavy>
25651 42
25652
25653 > <SCORE.norm>
25654 0.0834632
25655
25656 $$$$
25657 1NEM.B
25658 rDOCK(R) 3D
25659 libRbt.so/2013.1/901 2013/11/27
25660 67 70 0 0 0 0 0 0 0 0999 V2000
25661 -4.8898 -1.4666 -0.0857 O 0 0 0 0 0 0
25662 -5.7549 -1.0427 -0.0059 H 0 0 0 0 0 0
25663 -4.7092 -2.3865 0.9928 C 0 0 0 0 0 0
25664 -3.5222 -3.3260 0.7854 C 0 0 0 0 0 0
25665 -2.3891 -2.6076 0.3063 O 0 0 0 0 0 0
25666 -3.0040 -3.9834 2.0546 C 0 0 0 0 0 0
25667 -3.9663 -4.9645 2.4481 O 0 0 0 0 0 0
25668 -1.6810 -4.5066 1.5277 C 0 0 0 0 0 0
25669 -1.8561 -5.5881 0.6063 O 0 0 0 0 0 0
25670 -1.0014 -5.8244 0.2200 H 0 0 0 0 0 0
25671 -1.2080 -3.2514 0.7851 C 0 0 0 0 0 0
25672 -4.2301 -5.0570 3.8189 C 0 0 0 0 0 0
25673 -4.8097 -6.4435 4.1303 C 0 0 0 0 0 0
25674 -5.9798 -6.7159 3.2545 N 0 3 0 0 0 0
25675 -6.3482 -7.6322 3.4609 H 0 0 0 0 0 0
25676 -6.6934 -6.0215 3.4202 H 0 0 0 0 0 0
25677 -5.6920 -6.6784 2.2878 H 0 0 0 0 0 0
25678 -5.1734 -6.5619 5.6139 C 0 0 0 0 0 0
25679 -3.9863 -6.6119 6.3942 O 0 0 0 0 0 0
25680 -3.4357 -5.8429 6.1931 H 0 0 0 0 0 0
25681 -6.0371 -5.3809 6.0674 C 0 0 0 0 0 0
25682 -7.3220 -5.4475 5.4619 O 0 0 0 0 0 0
25683 -7.8052 -6.2081 5.8133 H 0 0 0 0 0 0
25684 -5.3519 -4.0700 5.6922 C 0 0 0 0 0 0
25685 -5.1111 -4.0374 4.2720 O 0 0 0 0 0 0
25686 -6.1671 -2.8420 6.0576 C 0 0 0 0 0 0
25687 -6.1380 -1.8210 4.9868 N 0 3 0 0 0 0
25688 -5.6050 -2.1693 4.2044 H 0 0 0 0 0 0
25689 -7.0806 -1.6202 4.6881 H 0 0 0 0 0 0
25690 -5.7091 -0.9781 5.3382 H 0 0 0 0 0 0
25691 1.6661 3.9247 -0.3710 C 0 0 0 0 0 0
25692 -0.5044 0.9920 0.2737 C 0 0 0 0 0 0
25693 -1.4687 1.0746 -0.9072 C 0 0 0 0 0 0
25694 -2.1300 -0.2346 -1.1222 N 0 3 0 0 0 0
25695 -3.0428 -0.2255 -0.6915 H 0 0 0 0 0 0
25696 -2.2269 -0.4038 -2.1118 H 0 0 0 0 0 0
25697 -1.5703 -0.9661 -0.7092 H 0 0 0 0 0 0
25698 -0.7181 1.4741 -2.1706 C 0 0 0 0 0 0
25699 -1.6362 1.6230 -3.2427 O 0 0 0 0 0 0
25700 -1.1539 1.8381 -4.0530 H 0 0 0 0 0 0
25701 0.0257 2.7858 -1.9299 C 0 0 0 0 0 0
25702 0.7846 3.1300 -3.0819 O 0 0 0 0 0 0
25703 1.3243 2.3738 -3.3500 H 0 0 0 0 0 0
25704 0.8540 4.7552 0.5475 N 0 3 0 0 0 0
25705 0.0952 5.1804 0.0348 H 0 0 0 0 0 0
25706 0.4795 4.1748 1.2830 H 0 0 0 0 0 0
25707 1.4335 5.4761 0.9496 H 0 0 0 0 0 0
25708 0.9556 2.6307 -0.7280 C 0 0 0 0 0 0
25709 0.2032 2.2190 0.4313 O 0 0 0 0 0 0
25710 3.0487 -2.2432 2.5925 C 0 0 0 0 0 0
25711 3.7528 -2.7179 3.8058 N 0 3 0 0 0 0
25712 3.1645 -3.3696 4.3028 H 0 0 0 0 0 0
25713 4.6116 -3.1762 3.5389 H 0 0 0 0 0 0
25714 3.9627 -1.9318 4.4022 H 0 0 0 0 0 0
25715 3.2417 -0.7394 2.4329 C 0 0 0 0 0 0
25716 2.5209 -0.2366 1.1899 C 0 0 0 0 0 0
25717 2.7448 1.1990 1.0946 N 0 3 0 0 0 0
25718 3.5935 1.4402 1.5837 H 0 0 0 0 0 0
25719 2.8288 1.4630 0.1239 H 0 0 0 0 0 0
25720 1.9666 1.6886 1.5098 H 0 0 0 0 0 0
25721 1.0301 -0.5495 1.2942 C 0 0 0 0 0 0
25722 0.3599 -0.0959 0.1020 O 0 0 0 0 0 0
25723 0.8010 -2.0575 1.4661 C 0 0 0 0 0 0
25724 -0.6035 -2.3069 1.6659 O 0 0 0 0 0 0
25725 1.5663 -2.6053 2.6681 C 0 0 0 0 0 0
25726 1.4262 -4.0191 2.7156 O 0 0 0 0 0 0
25727 0.4959 -4.2471 2.8493 H 0 0 0 0 0 0
25728 1 2 1 0 0 0
25729 1 3 1 0 0 0
25730 3 4 1 0 0 0
25731 4 6 1 0 0 0
25732 4 5 1 0 0 0
25733 5 11 1 0 0 0
25734 6 8 1 0 0 0
25735 6 7 1 0 0 0
25736 7 12 1 0 0 0
25737 8 11 1 0 0 0
25738 8 9 1 0 0 0
25739 9 10 1 0 0 0
25740 11 64 1 0 0 0
25741 12 13 1 0 0 0
25742 12 25 1 0 0 0
25743 13 18 1 0 0 0
25744 13 14 1 0 0 0
25745 14 17 1 0 0 0
25746 14 16 1 0 0 0
25747 14 15 1 0 0 0
25748 18 21 1 0 0 0
25749 18 19 1 0 0 0
25750 19 20 1 0 0 0
25751 21 24 1 0 0 0
25752 21 22 1 0 0 0
25753 22 23 1 0 0 0
25754 24 26 1 0 0 0
25755 24 25 1 0 0 0
25756 26 27 1 0 0 0
25757 27 30 1 0 0 0
25758 27 29 1 0 0 0
25759 27 28 1 0 0 0
25760 31 48 1 0 0 0
25761 31 44 1 0 0 0
25762 32 33 1 0 0 0
25763 32 49 1 0 0 0
25764 32 62 1 0 0 0
25765 33 38 1 0 0 0
25766 33 34 1 0 0 0
25767 34 37 1 0 0 0
25768 34 36 1 0 0 0
25769 34 35 1 0 0 0
25770 38 41 1 0 0 0
25771 38 39 1 0 0 0
25772 39 40 1 0 0 0
25773 41 48 1 0 0 0
25774 41 42 1 0 0 0
25775 42 43 1 0 0 0
25776 44 47 1 0 0 0
25777 44 46 1 0 0 0
25778 44 45 1 0 0 0
25779 48 49 1 0 0 0
25780 50 55 1 0 0 0
25781 50 65 1 0 0 0
25782 50 51 1 0 0 0
25783 51 54 1 0 0 0
25784 51 53 1 0 0 0
25785 51 52 1 0 0 0
25786 55 56 1 0 0 0
25787 56 61 1 0 0 0
25788 56 57 1 0 0 0
25789 57 60 1 0 0 0
25790 57 59 1 0 0 0
25791 57 58 1 0 0 0
25792 61 63 1 0 0 0
25793 61 62 1 0 0 0
25794 63 65 1 0 0 0
25795 63 64 1 0 0 0
25796 65 66 1 0 0 0
25797 66 67 1 0 0 0
25798 M END
25799 > <CHROM.0>
25800 62.34589984
25801
25802 > <CHROM.1>
25803 167.08498099,44.27339810,-139.46852047,-157.86455310,173.64017668,-130.92189345
25804 179.49108235,54.93444547,67.88121562,-137.86378695,2.30319388,87.09950789
25805 -74.48402397,-161.44255364,98.20306978,-177.50226727,-51.07515717,137.06373094
25806 24.40009116,-111.25365755,126.07609919,174.58429038,-1.68353695,-1.87177990
25807 1.74469330,2.19685348,0.10730384,2.44022903
25808
25809 > <Name>
25810 1NEM.B
25811
25812 > <RI>
25813 3.89357e+07
25814
25815 > <Rbt.Current_Directory>
25816 /tmp/tmpkSNM9f/job_working_directory/000/8/working
25817
25818 > <Rbt.Executable>
25819 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
25820
25821 > <Rbt.Library>
25822 libRbt.so (2013.1, Build901 2013/11/27)
25823
25824 > <Rbt.Parameter_File>
25825 /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm
25826
25827 > <Rbt.Receptor>
25828 new.prm
25829
25830 > <SCORE>
25831 5.84392
25832
25833 > <SCORE.INTER>
25834 -9.67248
25835
25836 > <SCORE.INTER.CONST>
25837 1
25838
25839 > <SCORE.INTER.POLAR>
25840 -3.63949
25841
25842 > <SCORE.INTER.REPUL>
25843 1.60055
25844
25845 > <SCORE.INTER.ROT>
25846 9
25847
25848 > <SCORE.INTER.VDW>
25849 -19.7009
25850
25851 > <SCORE.INTER.norm>
25852 -0.230297
25853
25854 > <SCORE.INTRA>
25855 15.2238
25856
25857 > <SCORE.INTRA.DIHEDRAL>
25858 28.5755
25859
25860 > <SCORE.INTRA.DIHEDRAL.0>
25861 22.4324
25862
25863 > <SCORE.INTRA.POLAR>
25864 -0.654706
25865
25866 > <SCORE.INTRA.POLAR.0>
25867 -1.83749
25868
25869 > <SCORE.INTRA.REPUL>
25870 0
25871
25872 > <SCORE.INTRA.REPUL.0>
25873 0
25874
25875 > <SCORE.INTRA.VDW>
25876 3.16203
25877
25878 > <SCORE.INTRA.VDW.0>
25879 -7.61953
25880
25881 > <SCORE.INTRA.norm>
25882 0.362471
25883
25884 > <SCORE.RESTR>
25885 0.198581
25886
25887 > <SCORE.RESTR.CAVITY>
25888 0.198581
25889
25890 > <SCORE.RESTR.norm>
25891 0.00472812
25892
25893 > <SCORE.SYSTEM>
25894 0.0940385
25895
25896 > <SCORE.SYSTEM.CONST>
25897 0
25898
25899 > <SCORE.SYSTEM.DIHEDRAL>
25900 0.162205
25901
25902 > <SCORE.SYSTEM.POLAR>
25903 -0.00193333
25904
25905 > <SCORE.SYSTEM.VDW>
25906 0.0195095
25907
25908 > <SCORE.SYSTEM.norm>
25909 0.00223901
25910
25911 > <SCORE.heavy>
25912 42
25913
25914 > <SCORE.norm>
25915 0.139141
25916
25917 $$$$