[
  {
    "molid": "mol9108",
    "smiles": "O=C(O)CNC(=S)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CNC(=S)S",
        "std_free_energy": -1.4871524572372437,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNC(=S)S",
        "std_free_energy": -10.18705940246582,
        "relative_population": 0.5750609500957431
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)CNC(=S)[S-]",
        "std_free_energy": -9.884529113769531,
        "relative_population": 0.42493904990425696
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CNC(=S)[S-]",
        "std_free_energy": -13.48200798034668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]