[
  {
    "molid": "mol5135",
    "smiles": "CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -3.1377711296081543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(C)(C)C[NH+]1c2ccccc2Sc2ccccc21",
        "std_free_energy": -6.162812232971191,
        "relative_population": 0.08603560183076522
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)C(C)(C)CN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -8.525842666625977,
        "relative_population": 0.9139643981692348
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]