[
  {
    "molid": "mol18814",
    "smiles": "N[C@@H](Cc1ccccc1)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": "N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.6663947105407715,
        "relative_population": 0.5168497896445492
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.585422992706299,
        "relative_population": 0.47664909591267557
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.477677822113037,
        "relative_population": 0.9984271718083216
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]