[
  {
    "molid": "mol16333",
    "smiles": "COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H]([NH2+]CCCC(=O)[O-])c3ccccc3)c2=O)c1F",
        "std_free_energy": -10.110027313232422,
        "relative_population": 0.999485927146453
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H]([NH2+]CCCC(=O)O)c3ccccc3)c2=O)c1F",
        "std_free_energy": -4.931815147399902,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]