[
  {
    "molid": "mol18815",
    "smiles": "C[C@H](N)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.848324298858643,
        "relative_population": 0.518952741361313
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.7478179931640625,
        "relative_population": 0.46933017387090203
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.86179256439209,
        "relative_population": 0.9936440222119662
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]