[
  {
    "molid": "mol4603",
    "smiles": "Nc1ccc2ncncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2ncncc2c1",
        "std_free_energy": -8.049710273742676,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2ncncc2c1",
        "std_free_energy": 0.09451300650835037,
        "relative_population": 0.40053082960319203
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]cncc2c1",
        "std_free_energy": 0.24824295938014984,
        "relative_population": 0.3434566107204737
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2nc[nH+]cc2c1",
        "std_free_energy": 0.5420772433280945,
        "relative_population": 0.25601255967633424
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.27999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]