[
  {
    "molid": "mol14001",
    "smiles": "Cn1cnc2cc(O)ccc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cnc2cc(O)ccc21",
        "std_free_energy": -5.881315231323242,
        "relative_population": 0.9957255035144905
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2cc(O)ccc21",
        "std_free_energy": -4.813706398010254,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2cc([O-])ccc21",
        "std_free_energy": 1.675107479095459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8500004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.85000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]