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sugar C 0.469801 -0.186972 -0.917684 O -0.859494 0.107095 -0.545218 C -1.330872 -0.507316 0.650893 C -0.438298 -0.075566 1.807971 O -0.778095 -0.696483 3.030792 C 1.001922 -0.469458 1.529070 C 1.477875 0.077136 0.194459 O 1.686925 1.458394 0.287158 O 1.850827 0.082941 2.508864 C -2.783170 -0.105455 0.824145 O 0.616448 -1.516004 -1.313966 H -1.268962 -1.598667 0.550821 H -0.480848 1.020384 1.896019 H 1.053893 -1.565720 1.528351 H 2.414811 -0.436974 -0.065776 H 0.691003 0.494722 -1.747818 H -0.193906 -1.769272 -1.758089 H 2.044909 1.588670 1.172150 H 1.588811 -0.273593 3.360160 H -1.590320 -0.317539 3.366667 H -2.866512 0.952637 1.086040 H -3.318790 -0.265180 -0.112506 H -3.272208 -0.696542 1.599110
Layer
Calculation
Calculation
Conformation Search
Method
Machine Learning
Network
TensorMol 0.1
output
[geometry] | [energy]
Layer
Calculation
Calculation
Harmonic Spectra
Method
Machine Learning
Network
TensorMol 0.1
output
[freeEnergy] | [[frequency]] | [[intensity]] | [geometry]
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