[
  {
    "molid": "mol19983",
    "smiles": "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)no2)CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)no2)CCCCC1",
        "std_free_energy": -5.225369453430176,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)no2)CCCCC1",
        "std_free_energy": -8.113273620605469,
        "relative_population": 0.9986609532689319
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]