[
  {
    "molid": "mol15032",
    "smiles": "Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1",
        "std_free_energy": -2.6234092712402344,
        "relative_population": 0.21749594225038957
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1",
        "std_free_energy": -3.899827718734741,
        "relative_population": 0.7794578715263941
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(-c2ccc(/[NH+]=C/c3ccc(O)cc3)cc2)cc1",
        "std_free_energy": -4.751552104949951,
        "relative_population": 0.6468420665791623
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1",
        "std_free_energy": -4.138638973236084,
        "relative_population": 0.35043983321766103
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1",
        "std_free_energy": 2.9807395935058594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]