[
  {
    "molid": "mol11846",
    "smiles": "O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1",
        "std_free_energy": -4.067702293395996,
        "relative_population": 0.9992086916955917
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccccc1[NH+]=Nc1ccc(O)c(O)c1",
        "std_free_energy": 10.15453815460205,
        "relative_population": 0.23340265063898002
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc(O)c(O)c1",
        "std_free_energy": 9.155657768249512,
        "relative_population": 0.6337442378898881
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)c1ccccc1N=[NH+]c1ccc(O)c(O)c1",
        "std_free_energy": 11.081476211547852,
        "relative_population": 0.09237228792924812
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]