[
  {
    "molid": "mol8070",
    "smiles": "NC1=Nc2nccnc2C(c2c(O)nc(O)nc2O)N1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2O)N1",
        "std_free_energy": -4.331690311431885,
        "relative_population": 0.21822439544802386
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(O)nc2O)N1",
        "std_free_energy": -5.229361534118652,
        "relative_population": 0.5354968957699083
      },
      {
        "id": "0_11",
        "charge": 0,
        "smiles": "NC1=Nc2nccnc2[C@H](c2c(O)nc(O)nc2O)N1",
        "std_free_energy": -4.199590682983398,
        "relative_population": 0.19121993196333514
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC1=Nc2nccnc2[C@H](c2c([O-])nc(O)nc2O)N1",
        "std_free_energy": -1.9888591766357422,
        "relative_population": 0.7521593327535432
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "NC1=Nc2nccnc2[C@H](c2c(O)nc([O-])nc2O)N1",
        "std_free_energy": -0.839523196220398,
        "relative_population": 0.23831949746658088
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]