[
  {
    "molid": "mol18533",
    "smiles": "NC1=N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1",
        "std_free_energy": -3.7628774642944336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1",
        "std_free_energy": -6.954608917236328,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]