[
  {
    "molid": "mol7955",
    "smiles": "CN=c1sc2c(n1C)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN=c1sc2c(n1C)CCCC2",
        "std_free_energy": -0.8985510468482971,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]=c1sc2c(n1C)CCCC2",
        "std_free_energy": -9.079080581665039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]