[
  {
    "molid": "mol18813",
    "smiles": "NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.550009727478027,
        "relative_population": 0.45763908238449374
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.684225559234619,
        "relative_population": 0.5233741893684576
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.730886936187744,
        "relative_population": 0.9861919447742947
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]