[
  {
    "molid": "mol30081",
    "smiles": "CCCOc1cc2c(cc1OCCC)C(=O)C(F)(CC1CCN(Cc3ccccc3)CC1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCOc1cc2c(cc1OCCC)C(=O)[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2",
        "std_free_energy": -3.496396541595459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCOc1cc2c(cc1OCCC)C(=O)[C@@](F)(CC1CC[NH+](Cc3ccccc3)CC1)C2",
        "std_free_energy": -7.8946614265441895,
        "relative_population": 0.9942217304413151
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]