[
  {
    "molid": "mol26256",
    "smiles": "CC1=Nc2cnc(O)nc2NC1(C)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=Nc2cnc([O-])nc2N[C@@]1(C)O",
        "std_free_energy": 0.5550131797790527,
        "relative_population": 0.36165303432863805
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=Nc2cnc(O)nc2[N-][C@@]1(C)O",
        "std_free_energy": 0.05144474655389786,
        "relative_population": 0.5983965831818953
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2cnc([O-])nc2[N-][C@@]1(C)O",
        "std_free_energy": 9.613382339477539,
        "relative_population": 0.28797098259709064
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1=Nc2cnc([O-])nc2N[C@@]1(C)[O-]",
        "std_free_energy": 10.773979187011719,
        "relative_population": 0.0902210592498436
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=Nc2cnc(O)nc2[N-][C@@]1(C)[O-]",
        "std_free_energy": 8.843610763549805,
        "relative_population": 0.6218079581530657
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]