[
  {
    "molid": "mol8786",
    "smiles": "Cc1ccc(O)c(N=Nc2ccccn2)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(O)c(N=Nc2ccccn2)c1",
        "std_free_energy": -7.354291915893555,
        "relative_population": 0.9991995366730968
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(O)c(N=[NH+]c2ccccn2)c1",
        "std_free_energy": 2.248229503631592,
        "relative_population": 0.6750751121687844
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(O)c(N=Nc2cccc[nH+]2)c1",
        "std_free_energy": 3.2396748065948486,
        "relative_population": 0.25047989529621395
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccc(O)c([NH+]=Nc2ccccn2)c1",
        "std_free_energy": 4.457508563995361,
        "relative_population": 0.07410958688545949
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc([O-])c(N=Nc2ccccn2)c1",
        "std_free_energy": -2.3755605220794678,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]