[
  {
    "molid": "mol4666",
    "smiles": "Nc1ccc2nccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nccnc2c1",
        "std_free_energy": -9.925891876220703,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2nccnc2c1",
        "std_free_energy": -1.2167975902557373,
        "relative_population": 0.4868933886404267
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]ccnc2c1",
        "std_free_energy": -0.547168493270874,
        "relative_population": 0.2492399501421315
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2ncc[nH+]c2c1",
        "std_free_energy": -0.604196310043335,
        "relative_population": 0.2638666612174419
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]