[
  {
    "molid": "mol12962",
    "smiles": "NCCCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCc1ccccn1",
        "std_free_energy": -0.8209884166717529,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCc1ccccn1",
        "std_free_energy": -9.185883522033691,
        "relative_population": 0.9715130851897303
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCc1cccc[nH+]1",
        "std_free_energy": -5.437389850616455,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.98000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]