[
  {
    "molid": "mol4557",
    "smiles": "Nc1ccc2nnccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nnccc2c1",
        "std_free_energy": -6.087423801422119,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2nnccc2c1",
        "std_free_energy": -1.709979772567749,
        "relative_population": 0.37358254475058283
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]nccc2c1",
        "std_free_energy": -1.8668756484985352,
        "relative_population": 0.43704442957442796
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2n[nH+]ccc2c1",
        "std_free_energy": -1.0305595397949219,
        "relative_population": 0.1893730256749892
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]