[
  {
    "molid": "mol16723",
    "smiles": "C[C@H](N)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](N)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -4.305521011352539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.718525409698486,
        "relative_population": 0.6283541613999899
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](N)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.159195899963379,
        "relative_population": 0.3591623264282178
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[C@H]([NH3+])C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.410820484161377,
        "relative_population": 0.9964545208932559
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]