[
  {
    "molid": "mol4473",
    "smiles": "ON=Cc1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "ON=Cc1ccnc2ccccc12",
        "std_free_energy": -6.763391971588135,
        "relative_population": 0.9997733833382134
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "ON=Cc1cc[nH+]c2ccccc12",
        "std_free_energy": -1.6487586498260498,
        "relative_population": 0.7118593908449332
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[NH+]=Cc1ccnc2ccccc12",
        "std_free_energy": -0.7443268299102783,
        "relative_population": 0.28814060915506684
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]N=Cc1ccnc2ccccc12",
        "std_free_energy": 1.797468900680542,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.5500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]