source:
tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz@
982e6d
| Last change on this file since 982e6d was 878044, checked in by , 15 years ago | |
|---|---|
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| File size: 590 bytes | |
| Rev | Line | |
|---|---|---|
| [038713] | 1 | 17 |
| 2 | NCI NSC 175888 No Name | |
| 3 | C 0.1684 0.0862 -0.6343 | |
| 4 | C -0.7820 1.2230 -0.3596 | |
| 5 | C 1.4571 0.3173 0.1119 | |
| 6 | Br -0.6406 -1.6032 -0.0372 | |
| 7 | O -1.9718 0.9798 0.2121 | |
| 8 | O -0.4729 2.3533 -0.6540 | |
| 9 | O 2.6131 0.4236 -0.5619 | |
| 10 | O 1.4498 0.4070 1.3168 | |
| 11 | C -2.8875 2.0751 0.4768 | |
| 12 | C 3.8548 0.6463 0.1571 | |
| 13 | H 0.3723 0.0334 -1.7037 | |
| 14 | H -3.1420 2.5705 -0.4602 | |
| 15 | H -3.7944 1.6866 0.9403 | |
| 16 | H -2.4137 2.7904 1.1490 | |
| 17 | H 3.7888 1.5800 0.7156 | |
| 18 | H 4.0276 -0.1788 0.8479 | |
| 19 | H 4.6801 0.7050 -0.5526 |
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