[
  {
    "molid": "mol4604",
    "smiles": "Nc1ccc2cncnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cncnc2c1",
        "std_free_energy": -7.284146785736084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2cnc[nH+]c2c1",
        "std_free_energy": -1.9002320766448975,
        "relative_population": 0.45155561799622834
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2c[nH+]cnc2c1",
        "std_free_energy": -1.7661221027374268,
        "relative_population": 0.3948826279417385
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2cncnc2c1",
        "std_free_energy": -0.8216363191604614,
        "relative_population": 0.1535617540620331
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.59000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]