[
  {
    "molid": "mol4143",
    "smiles": "Nc1cc(N)nc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(N)nc(O)n1",
        "std_free_energy": -7.928775787353516,
        "relative_population": 0.9999988951462399
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])nc(O)n1",
        "std_free_energy": -1.6297674179077148,
        "relative_population": 0.6819759819020992
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(N)[nH+]c(O)n1",
        "std_free_energy": -0.8668645620346069,
        "relative_population": 0.3180127843077979
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(N)nc([O-])n1",
        "std_free_energy": 3.2611770629882812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.9799995422363,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.46999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]