[
  {
    "molid": "mol8002",
    "smiles": "C1CN=C2NCCCN2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CN=C2NCCCN2C1",
        "std_free_energy": 1.6732949018478394,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CNC2=[NH+]CCCN2C1",
        "std_free_energy": -12.692211151123047,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C1CN=C2[N-]CCCN2C1",
        "std_free_energy": 9.041404724121094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]