[
  {
    "molid": "mol4866",
    "smiles": "Cn1cnc2nc(O)[nH]c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2nc(O)[nH]c2c1=O",
        "std_free_energy": -5.88283634185791,
        "relative_population": 0.99999931020097
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2nc(O)[n-]c2c1=O",
        "std_free_energy": -4.504815101623535,
        "relative_population": 0.8386035887516129
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1cnc2nc([O-])[nH]c2c1=O",
        "std_free_energy": -2.856940507888794,
        "relative_population": 0.16139641124838708
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1cnc2nc([O-])[n-]c2c1=O",
        "std_free_energy": 6.553032875061035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.87,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]