[
  {
    "molid": "mol1354",
    "smiles": "COc1cncnc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cncnc1O",
        "std_free_energy": -7.089191913604736,
        "relative_population": 0.9999699930858804
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cnc[nH+]c1O",
        "std_free_energy": 5.270602226257324,
        "relative_population": 0.40138220378206374
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c[nH+]cnc1O",
        "std_free_energy": 4.8708930015563965,
        "relative_population": 0.5986177962179362
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cncnc1[O-]",
        "std_free_energy": -2.8688247203826904,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6000004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.64000034332275,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]