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DS_gt0oa9fngod7_0
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ORCA 5.0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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ORCA 5.0
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DS_gt0oa9fngod7_0
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ORCA 5.0
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DS_gt0oa9fngod7_0
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ORCA 5.0
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DS_gt0oa9fngod7_0
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ORCA 5.0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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ORCA 5.0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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DS_gt0oa9fngod7_0
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0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.49747606,
1.26741995,
0.02817681
],
[
0.7840219,
-0.03546235,
-0.03494913
],
[
-0.25595998,
-1.09890769,
-0.07655081
],
[
-1.39744612,
-0.95399641,
-0.38594234
],
[
0.21860096,
-2.40738032,
0.55220523
],
[
-0.71660912,
1.79956472,
0.15463009
],
[
1.61305251,
2.35987769,
0.2791582
],
[
1.82819059,
-0.28869504,
-0.01032561
],
[
-0.39857274,
-3.29133857,
0.33561283
],
[
0.39425934,
-2.29444594,
1.60193266
],
[
1.18113561,
-2.69019571,
0.17430669
],
[
-1.30703529,
1.05161677,
-0.08111278
],
[
1.69486094,
2.4274578,
1.31811674
],
[
1.08930878,
3.27493503,
-0.01506071
],
[
2.51839958,
2.29479574,
-0.25348963
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_300K_MD_196"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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