[
  {
    "molid": "mol4814",
    "smiles": "OC1=Nc2cncnc2NC1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C1=Nc2cncnc2N[C@@H]1O",
        "std_free_energy": -2.8232007026672363,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-][C-]1Nc2ncncc2N=C1O",
        "std_free_energy": 6.341792583465576,
        "relative_population": 0.25894736380459116
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]C1=Nc2cncnc2[N-][C@@H]1O",
        "std_free_energy": 7.800232410430908,
        "relative_population": 0.06023086843077826
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-]C1=Nc2cncnc2N[C-]1O",
        "std_free_energy": 7.444475173950195,
        "relative_population": 0.0859651706695516
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "OC1=Nc2cncnc2[N-][C-]1O",
        "std_free_energy": 5.625504970550537,
        "relative_population": 0.5300187723287682
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "[O-][C@H]1[N-]c2ncncc2N=C1O",
        "std_free_energy": 7.88247537612915,
        "relative_population": 0.055475529844803535
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]