[
  {
    "molid": "mol29014",
    "smiles": "COc1ccc(CNP(C)(=S)S)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN[P@@](C)(=S)S)cc1",
        "std_free_energy": -4.715407848358154,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]