[
  {
    "molid": "mol11550",
    "smiles": "Oc1ccc(N=Nc2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ccc(N=Nc2ccccn2)cc1",
        "std_free_energy": -6.248990058898926,
        "relative_population": 0.9996148999201508
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc(N=Nc2cccc[nH+]2)cc1",
        "std_free_energy": 2.801032066345215,
        "relative_population": 0.34391207171284327
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ccc([NH+]=Nc2ccccn2)cc1",
        "std_free_energy": 4.035264015197754,
        "relative_population": 0.10009843685472053
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1ccc(N=[NH+]c2ccccn2)cc1",
        "std_free_energy": 2.3229568004608154,
        "relative_population": 0.5547187813716483
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(N=Nc2ccccn2)cc1",
        "std_free_energy": -2.8860130310058594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]