[
  {
    "molid": "mol8205",
    "smiles": "CNc1ncc2ncc(O)nc2n1",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CNc1ncc2ncc(O)nc2n1",
        "std_free_energy": -6.054161548614502,
        "relative_population": 0.9819484493306778
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc2ncc(O)nc2n1",
        "std_free_energy": -0.33452486991882324,
        "relative_population": 0.4034856376464385
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CNc1ncc2ncc(O)[nH+]c2n1",
        "std_free_energy": 1.2864596843719482,
        "relative_population": 0.07977070552330735
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "CNc1ncc2[nH+]cc(O)nc2n1",
        "std_free_energy": 1.2014235258102417,
        "relative_population": 0.08685086887152275
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CNc1nc2nc(O)cnc2c[nH+]1",
        "std_free_energy": 0.18103685975074768,
        "relative_population": 0.24094752301973957
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "CNc1ncc2ncc(O)nc2[nH+]1",
        "std_free_energy": 0.4249626100063324,
        "relative_population": 0.1887934221351747
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ncc2ncc([O-])nc2n1",
        "std_free_energy": -3.4455504417419434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]