[
  {
    "molid": "mol8157",
    "smiles": "Cn1cnc2nc(=N)cnc-2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2nc(=N)cnc-2c1",
        "std_free_energy": -6.570501804351807,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2nc(=N)cnc-2c1",
        "std_free_energy": -1.9821739196777344,
        "relative_population": 0.3744425407233798
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2nc(=N)c[nH+]c-2c1",
        "std_free_energy": -1.4254776239395142,
        "relative_population": 0.21459275435524072
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc2[nH+]c(=N)cnc-2c1",
        "std_free_energy": -1.6204513311386108,
        "relative_population": 0.26079007499735224
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2nc(=[NH2+])cnc-2c1",
        "std_free_energy": -1.0685343742370605,
        "relative_population": 0.1501746299240274
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]