[
  {
    "molid": "mol7973",
    "smiles": "Oc1nc2cnc(Cl)cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1nc2cnc(Cl)cc2[nH]1",
        "std_free_energy": -7.047829627990723,
        "relative_population": 0.99999285956371
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1nc2c[nH+]c(Cl)cc2[nH]1",
        "std_free_energy": 4.1040754318237305,
        "relative_population": 0.9282810026591589
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1[nH]c2cc(Cl)ncc2[nH+]1",
        "std_free_energy": 6.66465425491333,
        "relative_population": 0.07171899734084108
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nc2cnc(Cl)cc2[nH]1",
        "std_free_energy": -0.8738855123519897,
        "relative_population": 0.18567683696394466
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Oc1nc2cnc(Cl)cc2[n-]1",
        "std_free_energy": -2.3522350788116455,
        "relative_population": 0.8143231630360553
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1nc2cnc(Cl)cc2[n-]1",
        "std_free_energy": 6.411923885345459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 14.36,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]