[
  {
    "molid": "mol4559",
    "smiles": "Nc1cccc2ccnnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2ccnnc12",
        "std_free_energy": -6.896276473999023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2cc[nH+]nc12",
        "std_free_energy": 0.5311859846115112,
        "relative_population": 0.23319663737558213
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2ccnnc12",
        "std_free_energy": -0.05752313882112503,
        "relative_population": 0.4201413315309165
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cccc2ccn[nH+]c12",
        "std_free_energy": 0.1347176879644394,
        "relative_population": 0.34666203109350124
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.6800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]