[
  {
    "molid": "mol29050",
    "smiles": "CC(CC(C)(C)C)CP(O)(=S)CC(C)CC(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CC(C)(C)C)C[P@@](O)(=S)C[C@@H](C)CC(C)(C)C",
        "std_free_energy": -2.9011616706848145,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]