[
  {
    "molid": "mol9620",
    "smiles": "O=c1cnc2[nH]cnc(=O)c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cnc2[nH]cnc(=O)c2[nH]1",
        "std_free_energy": -5.384152889251709,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1c[nH+]c2[nH]cnc(=O)c2[nH]1",
        "std_free_energy": 7.86201810836792,
        "relative_population": 0.2645283709500202
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1cnc2[nH]c[nH+]c(=O)c2[nH]1",
        "std_free_energy": 6.839454650878906,
        "relative_population": 0.7354716290499799
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cnc2[nH]cnc(=O)c2[n-]1",
        "std_free_energy": -1.920557975769043,
        "relative_population": 0.10966591383972606
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1cnc2[n-]cnc(=O)c2[nH]1",
        "std_free_energy": -4.014716148376465,
        "relative_population": 0.8903340861602739
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]