[
  {
    "molid": "mol12571",
    "smiles": "NCCCCCc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCCCc1cccnc1",
        "std_free_energy": -0.02924668788909912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCCc1cccnc1",
        "std_free_energy": -9.013256072998047,
        "relative_population": 0.9776746935832159
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCCCc1ccc[nH+]c1",
        "std_free_energy": -6.80553674697876,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6100001335144,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]