[
  {
    "molid": "mol813",
    "smiles": "O=C(O)c1ccccc1/N=N/c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1/N=N/c1ccc(O)c(O)c1",
        "std_free_energy": -4.093537330627441,
        "relative_population": 0.9992190686474337
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccccc1/[NH+]=N/c1ccc(O)c(O)c1",
        "std_free_energy": 10.054962158203125,
        "relative_population": 0.22058065872843383
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)c(O)c1",
        "std_free_energy": 8.997757911682129,
        "relative_population": 0.6349001063871483
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)c1ccccc1/N=[NH+]/c1ccc(O)c(O)c1",
        "std_free_energy": 11.081476211547852,
        "relative_population": 0.07902382378280899
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]