[
  {
    "molid": "mol5134",
    "smiles": "CC(C(C)N1c2ccccc2Sc2ccccc21)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]([C@H](C)N1c2ccccc2Sc2ccccc21)N(C)C",
        "std_free_energy": -3.1073429584503174,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]([C@H](C)[NH+]1c2ccccc2Sc2ccccc21)N(C)C",
        "std_free_energy": -6.095647811889648,
        "relative_population": 0.0848276817688035
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]([C@H](C)N1c2ccccc2Sc2ccccc21)[NH+](C)C",
        "std_free_energy": -8.474138259887695,
        "relative_population": 0.9151723182311965
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]