[
  {
    "molid": "mol7337",
    "smiles": "Cn1cnc(=S)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(=S)cc1O",
        "std_free_energy": -5.024165630340576,
        "relative_population": 0.9994068164494967
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=S)cc1O",
        "std_free_energy": 5.367173194885254,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc(=S)cc1[O-]",
        "std_free_energy": -5.240836143493652,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]