[
  {
    "molid": "mol24418",
    "smiles": "OCC(CO)NCC(O)COc1cccc2c1CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCC(CO)NC[C@@H](O)COc1cccc2c1CCCC2",
        "std_free_energy": -5.19917106628418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC(CO)[NH2+]C[C@@H](O)COc1cccc2c1CCCC2",
        "std_free_energy": -7.620548248291016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]