[
  {
    "molid": "mol20454",
    "smiles": "CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F",
        "std_free_energy": -6.2280659675598145,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[n-]c2c1=O)C(=O)C(F)(F)F",
        "std_free_energy": -3.572880983352661,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]