[
  {
    "molid": "mol5006",
    "smiles": "Nc1ccc2c(N)c3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2c(N)c3ccccc3nc2c1",
        "std_free_energy": -2.734689474105835,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2c(N)c3ccccc3[nH+]c2c1",
        "std_free_energy": -14.202730178833008,
        "relative_population": 0.4863180952658946
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2nc2cc([NH3+])ccc12",
        "std_free_energy": -12.495818138122559,
        "relative_population": 0.0882303392327563
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2c([NH3+])c3ccccc3nc2c1",
        "std_free_energy": -14.069018363952637,
        "relative_population": 0.4254515655013491
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.4899997711182,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.460000038147,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]