[
  {
    "molid": "mol8192",
    "smiles": "CCN1c2nc(O)nc(O)c2N=C(C)C1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1c2nc(O)nc(O)c2N=C(C)[C@@H]1C",
        "std_free_energy": -6.3140668869018555,
        "relative_population": 0.9914296937450888
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN1c2[nH+]c(O)nc(O)c2N=C(C)[C@@H]1C",
        "std_free_energy": 1.3784947395324707,
        "relative_population": 0.21861544988576478
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+]1c2nc(O)nc(O)c2N=C(C)[C@@H]1C",
        "std_free_energy": 0.42917510867118835,
        "relative_population": 0.5648916148494052
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN1c2nc(O)[nH+]c(O)c2N=C(C)[C@@H]1C",
        "std_free_energy": 1.6884963512420654,
        "relative_population": 0.16034257787643838
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN1c2nc(O)nc(O)c2[NH+]=C(C)[C@@H]1C",
        "std_free_energy": 2.7384514808654785,
        "relative_population": 0.056112438518522365
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCN1c2nc([O-])nc(O)c2N=C(C)[C@@H]1C",
        "std_free_energy": -0.9951242208480835,
        "relative_population": 0.6087760572381095
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCN1c2nc(O)nc([O-])c2N=C(C)[C@@H]1C",
        "std_free_energy": -0.5504693984985352,
        "relative_population": 0.390253159567931
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN1c2nc([O-])nc([O-])c2N=C(C)[C@@H]1C",
        "std_free_energy": 10.37541389465332,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]