[
  {
    "molid": "mol8148",
    "smiles": "CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1",
        "std_free_energy": -6.937399864196777,
        "relative_population": 0.9999732580524862
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1c2[nH+]c(O)nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1",
        "std_free_energy": 3.310056209564209,
        "relative_population": 0.6540070067994815
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1c2nc(O)[nH+]c(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1",
        "std_free_energy": 4.257235050201416,
        "relative_population": 0.2536459062515432
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C[NH+]1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1",
        "std_free_energy": 5.7306928634643555,
        "relative_population": 0.05811834782056941
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1c2nc(O)nc([O-])c2N=C(c2ccccc2)[C@H]1c1ccccc1",
        "std_free_energy": -2.3663623332977295,
        "relative_population": 0.44435012762372683
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN1c2nc([O-])nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1",
        "std_free_energy": -2.5897130966186523,
        "relative_population": 0.5555527648068797
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN1c2nc([O-])nc([O-])c2N=C(c2ccccc2)[C@H]1c1ccccc1",
        "std_free_energy": 8.029683113098145,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]