[
  {
    "molid": "mol3514",
    "smiles": "Cc1cc(O)ccc1N=Nc1ccc2c(c1)-c1ccccc1C2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(O)ccc1N=Nc1ccc2c(c1)-c1ccccc1C2",
        "std_free_energy": -7.207355976104736,
        "relative_population": 0.9999998415291096
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(O)ccc1[NH+]=Nc1ccc2c(c1)-c1ccccc1C2",
        "std_free_energy": 3.889639139175415,
        "relative_population": 0.5270125882629098
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(O)ccc1N=[NH+]c1ccc2c(c1)-c1ccccc1C2",
        "std_free_energy": 3.998577833175659,
        "relative_population": 0.4726171916811324
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]