[
  {
    "molid": "mol6643",
    "smiles": "c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1",
        "std_free_energy": -6.4685773849487305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CSc2[nH+]c[nH]c2-c2ccccc2)cc1",
        "std_free_energy": 0.16235536336898804,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(CSc2nc[n-]c2-c2ccccc2)cc1",
        "std_free_energy": 5.617743492126465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]