[
  {
    "molid": "mol3072",
    "smiles": "N#CCNCC#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCNCC#N",
        "std_free_energy": -6.489522933959961,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CC[NH2+]CC#N",
        "std_free_energy": -1.293830394744873,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.200000002980232,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]