[
  {
    "molid": "mol10619",
    "smiles": "O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[C@H]1Nc2c([nH]cnc2=O)NC1=O",
        "std_free_energy": -4.656737327575684,
        "relative_population": 0.9767655671797623
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)[N-]C1=O",
        "std_free_energy": 6.048703193664551,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H]1Nc2c([nH]cnc2=O)NC1=O",
        "std_free_energy": -9.261780738830566,
        "relative_population": 0.997931366567721
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)NC1=O",
        "std_free_energy": -2.2796435356140137,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.59,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]