[
  {
    "molid": "mol12010",
    "smiles": "O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO",
        "std_free_energy": -7.434175968170166,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(C(=S)N(CCC[O-])CCCO)N(CCCO)CCCO",
        "std_free_energy": 8.577256202697754,
        "relative_population": 0.5257713168067626
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C(C(=S)N(CCCO)CCCO)N(CCC[O-])CCCO",
        "std_free_energy": 8.930890083312988,
        "relative_population": 0.36916085802759985
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]