[
  {
    "molid": "mol6967",
    "smiles": "CN1C=C(S)C=CN1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C=C(S)C=CN1",
        "std_free_energy": 5.650298595428467,
        "relative_population": 0.34353629348769477
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1C=C([S-])C=C[NH2+]1",
        "std_free_energy": 7.245017051696777,
        "relative_population": 0.06972607197408137
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1C=C(S)C=C[NH2+]1",
        "std_free_energy": 5.115013599395752,
        "relative_population": 0.586737634538224
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1C=C(S)C=C[NH2+]1",
        "std_free_energy": 14.749588012695312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]