[
  {
    "molid": "mol17755",
    "smiles": "CNC(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -3.4301235675811768,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1ccc2c(c1)[C@@H]([NH2+]C)CC[C@H]2c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -8.600677490234375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]