[
  {
    "molid": "mol9369",
    "smiles": "Cn1nc2nc(N)[nH]c(=O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc2nc(N)[nH]c(=O)c2n1",
        "std_free_energy": -6.985354900360107,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc2nc(N)[nH]c(=O)c2[nH+]1",
        "std_free_energy": 3.1158838272094727,
        "relative_population": 0.25804102258467965
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc2[nH+]c(N)[nH]c(=O)c2n1",
        "std_free_energy": 3.057985544204712,
        "relative_population": 0.2734221280495968
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc2nc([NH3+])[nH]c(=O)c2n1",
        "std_free_energy": 3.3620963096618652,
        "relative_population": 0.2017251428942408
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1nc2c(=O)[nH]c(N)nc2[nH+]1",
        "std_free_energy": 3.0824592113494873,
        "relative_population": 0.2668117064714828
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nc2nc(N)[n-]c(=O)c2n1",
        "std_free_energy": -0.9791858792304993,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]