[
  {
    "molid": "mol14143",
    "smiles": "NCCCCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCCc1ccccn1",
        "std_free_energy": -0.40541818737983704,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCCc1ccccn1",
        "std_free_energy": -9.022092819213867,
        "relative_population": 0.9658992601689882
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCCc1cccc[nH+]1",
        "std_free_energy": -6.91792106628418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.55999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]