[
  {
    "molid": "mol3455",
    "smiles": "N=C(c1ccccc1)c1ccc(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH2+]=C(c1ccccc1)c1ccc([O-])cc1O",
        "std_free_energy": -3.014767646789551,
        "relative_population": 0.13745934304804033
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH2+]=C(c1ccccc1)c1ccc(O)cc1[O-]",
        "std_free_energy": -3.85506534576416,
        "relative_population": 0.3185010862211563
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N=C(c1ccccc1)c1ccc(O)cc1O",
        "std_free_energy": -4.390461444854736,
        "relative_population": 0.5440395707308033
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH2+]=C(c1ccccc1)c1ccc(O)cc1O",
        "std_free_energy": -4.004145622253418,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N=C(c1ccccc1)c1ccc(O)cc1[O-]",
        "std_free_energy": 2.457730531692505,
        "relative_population": 0.09269751478234411
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N=C(c1ccccc1)c1ccc([O-])cc1O",
        "std_free_energy": 0.21083304286003113,
        "relative_population": 0.8767651352665765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]