[
  {
    "molid": "mol10696",
    "smiles": "S=C1NC(=S)C2(CCCCC2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=C1NC(=S)C2(CCCCC2)N1",
        "std_free_energy": -6.3763017654418945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "S=C1[N-]C(=S)C2(CCCCC2)N1",
        "std_free_energy": -2.898590087890625,
        "relative_population": 0.8655168917742153
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "S=C1[N-]C2(CCCCC2)C(=S)N1",
        "std_free_energy": -1.0367017984390259,
        "relative_population": 0.13448310822578477
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]