[
  {
    "molid": "mol631",
    "smiles": "CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1",
        "std_free_energy": -2.1236252784729004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@@H](O)COc1ccc(COCCOC(C)C)cc1",
        "std_free_energy": -8.955650329589844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]