[
  {
    "molid": "mol14141",
    "smiles": "NCCCCc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCCc1ccncc1",
        "std_free_energy": -0.24343913793563843,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCc1ccncc1",
        "std_free_energy": -8.816694259643555,
        "relative_population": 0.962688701894782
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCCc1cc[nH+]cc1",
        "std_free_energy": -6.963072299957275,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.80999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]