[
  {
    "molid": "mol12297",
    "smiles": "O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO",
        "std_free_energy": -7.367919921875,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(C(=S)N(CCCCC[O-])CCCCCO)N(CCCCCO)CCCCCO",
        "std_free_energy": 8.65536880493164,
        "relative_population": 0.43055004635374594
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCC[O-])CCCCCO",
        "std_free_energy": 8.520864486694336,
        "relative_population": 0.4925361638439729
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]