[
  {
    "molid": "mol8281",
    "smiles": "Clc1nc(Cl)c2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1nc(Cl)c2[nH]cnc2n1",
        "std_free_energy": -5.042864799499512,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1nc2nc[nH]c2c(Cl)[nH+]1",
        "std_free_energy": 10.220422744750977,
        "relative_population": 0.11952772381685917
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1nc(Cl)c2[nH]c[nH+]c2n1",
        "std_free_energy": 8.488347053527832,
        "relative_population": 0.6756154371100852
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1nc(Cl)c2[nH]cnc2[nH+]1",
        "std_free_energy": 9.681659698486328,
        "relative_population": 0.20485683907305555
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1nc(Cl)c2[n-]cnc2n1",
        "std_free_energy": -3.8341641426086426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]