[
  {
    "molid": "mol8043",
    "smiles": "Nc1nc(O)c2ncc(Cl)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(O)c2ncc(Cl)nc2n1",
        "std_free_energy": -7.239997386932373,
        "relative_population": 0.9999674339448015
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)c2ncc(Cl)nc2n1",
        "std_free_energy": 4.636438846588135,
        "relative_population": 0.4293111826807808
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(O)c2ncc(Cl)nc2[nH+]1",
        "std_free_energy": 5.234053611755371,
        "relative_population": 0.23617363082852025
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc(O)c2ncc(Cl)[nH+]c2n1",
        "std_free_energy": 5.5366668701171875,
        "relative_population": 0.17450510565831154
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "Nc1nc2nc(Cl)cnc2c(O)[nH+]1",
        "std_free_energy": 6.148871898651123,
        "relative_population": 0.09460865586172504
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "Nc1nc(O)c2[nH+]cc(Cl)nc2n1",
        "std_free_energy": 6.57485818862915,
        "relative_population": 0.06179130640372491
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])c2ncc(Cl)nc2n1",
        "std_free_energy": -2.7220234870910645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]