[
  {
    "molid": "mol7980",
    "smiles": "Cn1c(S)nc2cnccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(S)nc2cnccc21",
        "std_free_energy": -5.878063678741455,
        "relative_population": 0.904409069903339
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c([S-])nc2c[nH+]ccc21",
        "std_free_energy": -3.630859851837158,
        "relative_population": 0.09559093009666098
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(S)[nH+]c2cnccc21",
        "std_free_energy": 0.9027063250541687,
        "relative_population": 0.2865616947803669
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(S)nc2c[nH+]ccc21",
        "std_free_energy": -0.009435787796974182,
        "relative_population": 0.713438305219633
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c([S-])nc2cnccc21",
        "std_free_energy": -0.860231876373291,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]