[
  {
    "molid": "mol29786",
    "smiles": "CCCN(CCC)CCc1c(Cl)ccc2c1CC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)CCc1c(Cl)ccc2c1CC(=O)N2",
        "std_free_energy": -3.835800886154175,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)CCc1c(Cl)ccc2c1CC(=O)N2",
        "std_free_energy": -8.968568801879883,
        "relative_population": 0.9959710405397635
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]