[
  {
    "molid": "mol6266",
    "smiles": "CN1CCOC(CCN(Cc2ccccc2)CC2CCCCC2)C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCO[C@@H](CC[NH+](Cc2ccccc2)CC2CCCCC2)C1",
        "std_free_energy": -8.596556663513184,
        "relative_population": 0.9195285671960431
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCO[C@@H](CCN(Cc2ccccc2)CC2CCCCC2)C1",
        "std_free_energy": -6.160597801208496,
        "relative_population": 0.08047143280395683
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCO[C@@H](CC[NH+](Cc2ccccc2)CC2CCCCC2)C1",
        "std_free_energy": -7.7764506340026855,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]