[
  {
    "molid": "mol11071",
    "smiles": "Cc1nc(=S)c2c([nH]1)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(=S)c2c([nH]1)CCCC2",
        "std_free_energy": -6.578352928161621,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2c(c(=S)[nH+]1)CCCC2",
        "std_free_energy": -0.29591286182403564,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(=S)c2c([n-]1)CCCC2",
        "std_free_energy": 0.48138052225112915,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]