[
  {
    "molid": "mol1619",
    "smiles": "COc1cc(O)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(O)ncn1",
        "std_free_energy": -6.294070243835449,
        "relative_population": 0.9999523722951098
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(O)[nH+]cn1",
        "std_free_energy": 6.5403265953063965,
        "relative_population": 0.3914915863555502
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(O)nc[nH+]1",
        "std_free_energy": 6.099279880523682,
        "relative_population": 0.6085084136444497
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([O-])ncn1",
        "std_free_energy": -3.31101393699646,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]