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alkane-3.pdb

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Candidate_v1.6.1

Last change on this file was 6ff62c, checked in by Frederik Heber <heber@…>, 12 years ago

this carries over to MPQCData, MPQCJob, MPQCFragmentController, and VMGFragmentController, that need to pass on the option.
Changes to MPQCData have been caught by increasing serialization version.
TESTFIX: Redid files for regression test AnalyseFragmentResults.

File size: 3.2 KB

Line
1	REMARK created by molecuilder on Thu Apr 18 09:42:02 2013, time step 0
2	ATOM 1 C01 0alk 01 5.890 6.513 5.890 0.00 0.00 C 0
3	ATOM 2 C02 0alk 01 7.139 5.630 5.890 0.00 0.00 C 0
4	ATOM 3 H01 0alk 01 5.890 7.142 5.000 0.00 0.00 H 0
5	ATOM 4 H02 0alk 01 5.890 7.142 6.780 0.00 0.00 H 0
6	ATOM 5 H03 0alk 01 7.139 5.000 5.000 0.00 0.00 H 0
7	ATOM 6 H04 0alk 01 7.139 5.000 6.780 0.00 0.00 H 0
8	ATOM 7 C03 0alk 01 8.388 6.513 5.890 0.00 0.00 C 0
9	ATOM 8 C04 0alk 01 9.638 5.630 5.890 0.00 0.00 C 0
10	ATOM 9 H05 0alk 01 8.388 7.142 5.000 0.00 0.00 H 0
11	ATOM 10 H06 0alk 01 8.388 7.142 6.780 0.00 0.00 H 0
12	ATOM 11 H07 0alk 01 9.638 5.000 5.000 0.00 0.00 H 0
13	ATOM 12 H08 0alk 01 9.638 5.000 6.780 0.00 0.00 H 0
14	ATOM 13 C05 0alk 01 10.887 6.513 5.890 0.00 0.00 C 0
15	ATOM 14 C06 0alk 01 12.136 5.630 5.890 0.00 0.00 C 0
16	ATOM 15 H09 0alk 01 10.887 7.142 5.000 0.00 0.00 H 0
17	ATOM 16 H10 0alk 01 10.887 7.142 6.780 0.00 0.00 H 0
18	ATOM 17 H11 0alk 01 12.136 5.000 5.000 0.00 0.00 H 0
19	ATOM 18 H12 0alk 01 12.136 5.000 6.780 0.00 0.00 H 0
20	ATOM 19 H13 0alk 01 5.000 5.884 5.890 0.00 0.00 H 0
21	ATOM 20 H14 0alk 01 13.026 6.259 5.890 0.00 0.00 H 0
22	CONECT 1 3 2 4 19
23	CONECT 2 1 5 6 7
24	CONECT 3 1
25	CONECT 4 1
26	CONECT 5 2
27	CONECT 6 2
28	CONECT 7 2 8 9 10
29	CONECT 8 7 11 12 13
30	CONECT 9 7
31	CONECT 10 7
32	CONECT 11 8
33	CONECT 12 8
34	CONECT 13 8 14 15 16
35	CONECT 14 13 17 18 20
36	CONECT 15 13
37	CONECT 16 13
38	CONECT 17 14
39	CONECT 18 14
40	CONECT 19 1
41	CONECT 20 14
42	END

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