[
  {
    "molid": "mol5133",
    "smiles": "CC(CN(C)C)N1c2ccccc2Sc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CN(C)C)N1c2ccccc2Sc2ccccc21",
        "std_free_energy": -3.669325113296509,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](C[NH+](C)C)N1c2ccccc2Sc2ccccc21",
        "std_free_energy": -8.508023262023926,
        "relative_population": 0.9522396069021166
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]