[
  {
    "molid": "mol8834",
    "smiles": "N#CCCNN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCCNN",
        "std_free_energy": -5.820613861083984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CCC[NH2+]N",
        "std_free_energy": -4.242681980133057,
        "relative_population": 0.6779323877243133
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CCCN[NH3+]",
        "std_free_energy": -3.4983959197998047,
        "relative_population": 0.3220676122756868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.9099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.90999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]