[
  {
    "molid": "mol12027",
    "smiles": "Oc1ccc2ccccc2c1N=Nc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc2ccccc2c1N=Nc1ccccn1",
        "std_free_energy": -6.731435298919678,
        "relative_population": 0.9974866427591479
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc2ccccc2c1[NH+]=Nc1ccccn1",
        "std_free_energy": 3.6122922897338867,
        "relative_population": 0.15019376082220862
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ccc2ccccc2c1N=Nc1cccc[nH+]1",
        "std_free_energy": 3.0476324558258057,
        "relative_population": 0.26416820310644873
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1ccc2ccccc2c1N=[NH+]c1ccccn1",
        "std_free_energy": 2.252197742462158,
        "relative_population": 0.5852392550460958
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2ccccc2c1N=Nc1ccccn1",
        "std_free_energy": -3.0838043689727783,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]