[
  {
    "molid": "mol19822",
    "smiles": "CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1",
        "std_free_energy": -4.210100173950195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)c[nH+]2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1",
        "std_free_energy": -6.306657314300537,
        "relative_population": 0.09200222323266583
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH+]1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1",
        "std_free_energy": -8.596086502075195,
        "relative_population": 0.9079977767673342
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]