[
  {
    "molid": "mol17157",
    "smiles": "CCN(CC)CCCCn1c2ccccc2c(=O)c2cc(Cl)ccc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCCn1c2ccccc2c(=O)c2cc(Cl)ccc21",
        "std_free_energy": -9.255409240722656,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCn1c2ccccc2c(=[OH+])c2cc(Cl)ccc21",
        "std_free_energy": 4.802835464477539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]