[
  {
    "molid": "mol7991",
    "smiles": "O=C1CNC2=NCCCN12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CNC2=NCCCN12",
        "std_free_energy": -5.44499397277832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CNC2=[NH+]CCCN12",
        "std_free_energy": -4.6434245109558105,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]