Candidate_v1.6.1
|
Last change
on this file was 878044, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Added (simple) regression tests for joiner and analyzer for heptan.
|
-
Property mode
set to
100644
|
|
File size:
640 bytes
|
| Rev | Line | |
|---|
| [038713] | 1 | 18
|
|---|
| 2 | NCI NSC 60545 NSC60545 1,4-butanediamine
|
|---|
| 3 | N 0.0000 0.0000 0.0000
|
|---|
| 4 | C -1.4400 0.1400 0.0400
|
|---|
| 5 | C -1.8200 1.5800 0.3400
|
|---|
| 6 | C -3.3200 1.7400 0.6400
|
|---|
| 7 | C -4.0200 2.6800 -0.3400
|
|---|
| 8 | N -5.3600 2.9800 0.1200
|
|---|
| 9 | H 0.3728 0.5922 -0.7144
|
|---|
| 10 | H 0.2371 -0.9511 -0.1980
|
|---|
| 11 | H -1.8305 -0.4915 0.8105
|
|---|
| 12 | H -1.8489 -0.1433 -0.9073
|
|---|
| 13 | H -1.5967 2.1641 -0.5283
|
|---|
| 14 | H -1.2621 1.9127 1.1903
|
|---|
| 15 | H -3.4106 2.1660 1.6173
|
|---|
| 16 | H -3.7850 0.7780 0.5832
|
|---|
| 17 | H -4.0792 2.2039 -1.2964
|
|---|
| 18 | H -3.4614 3.5894 -0.4167
|
|---|
| 19 | H -5.8857 2.1323 0.1908
|
|---|
| 20 | H -5.8057 3.5953 -0.5302
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
