[
  {
    "molid": "mol12026",
    "smiles": "Oc1ccc(N=Nc2ccccn2)c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc(N=Nc2ccccn2)c2ccccc12",
        "std_free_energy": -5.497365951538086,
        "relative_population": 0.9918690326936951
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc([NH+]=Nc2ccccn2)c2ccccc12",
        "std_free_energy": 3.9141902923583984,
        "relative_population": 0.17598059793561782
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc(N=Nc2cccc[nH+]2)c2ccccc12",
        "std_free_energy": 3.2365036010742188,
        "relative_population": 0.3465615517018811
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ccc(N=[NH+]c2ccccn2)c2ccccc12",
        "std_free_energy": 2.9200305938720703,
        "relative_population": 0.4755792089483705
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(N=Nc2ccccn2)c2ccccc12",
        "std_free_energy": -3.454251766204834,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]