[
  {
    "molid": "mol7977",
    "smiles": "Clc1cc2[nH]c(Cl)nc2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cc2[nH]c(Cl)nc2cn1",
        "std_free_energy": -5.774368762969971,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1nc2c[nH+]c(Cl)cc2[nH]1",
        "std_free_energy": 5.339353561401367,
        "relative_population": 0.5821167785324821
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cc2[nH]c(Cl)[nH+]c2cn1",
        "std_free_energy": 5.670822620391846,
        "relative_population": 0.41788322146751783
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1cc2[n-]c(Cl)nc2cn1",
        "std_free_energy": -4.188304424285889,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]