[
  {
    "molid": "mol3394",
    "smiles": "O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1",
        "std_free_energy": -3.8761417865753174,
        "relative_population": 0.999694649432058
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1",
        "std_free_energy": 9.901124000549316,
        "relative_population": 0.23028036247490874
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1",
        "std_free_energy": 8.942354202270508,
        "relative_population": 0.6006829945983205
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1",
        "std_free_energy": 10.397315979003906,
        "relative_population": 0.14020498851871663
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1",
        "std_free_energy": 12.746282577514648,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(/N=N/c2ccc([O-])cc2)cc1",
        "std_free_energy": -2.214083671569824,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1",
        "std_free_energy": -9.565692901611328,
        "relative_population": 0.998905295900924
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]