[
  {
    "molid": "mol6489",
    "smiles": "CCC1=CCC(C)NC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1=CC[C@@H](C)NC1",
        "std_free_energy": -0.8760300874710083,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC1=CC[C@@H](C)[NH2+]C1",
        "std_free_energy": -9.122432708740234,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]