[
  {
    "molid": "mol9820",
    "smiles": "CN1CCN(C(=S)S)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CCN(C(=S)[S-])CC1",
        "std_free_energy": -11.889548301696777,
        "relative_population": 0.9997808620680712
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN(C(=S)S)CC1",
        "std_free_energy": -1.7390130758285522,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN(C(=S)[S-])CC1",
        "std_free_energy": -10.342692375183105,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]