[
  {
    "molid": "mol6367",
    "smiles": "Nc1cc(O)ccn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc([O-])cc[nH+]1",
        "std_free_energy": -6.13041353225708,
        "relative_population": 0.35746782101129354
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc(O)ccn1",
        "std_free_energy": -6.71677827835083,
        "relative_population": 0.6425278055922619
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(O)ccn1",
        "std_free_energy": -2.086667776107788,
        "relative_population": 0.4771786932959241
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(O)cc[nH+]1",
        "std_free_energy": -2.177856683731079,
        "relative_population": 0.5227377725603337
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([O-])ccn1",
        "std_free_energy": 3.987990617752075,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]