[
  {
    "molid": "mol4696",
    "smiles": "CC1Nc2ccncc2N=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1Nc2ccncc2N=C1O",
        "std_free_energy": -6.334914207458496,
        "relative_population": 0.9756281900296268
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]1Nc2ccncc2N=C1[O-]",
        "std_free_energy": 1.893810749053955,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H]1[N-]c2ccncc2N=C1[O-]",
        "std_free_energy": 11.414999008178711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]