[
  {
    "molid": "mol16722",
    "smiles": "N[C@@H](Cc1ccccc1)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": "N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -5.266618251800537,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.011926651000977,
        "relative_population": 0.4076737119904117
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[C@@H](CNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -7.380651950836182,
        "relative_population": 0.5894514913318964
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1",
        "std_free_energy": -6.661369323730469,
        "relative_population": 0.999508194722013
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]