[
  {
    "molid": "mol19969",
    "smiles": "CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)N[O-])cc2Cl)C1",
        "std_free_energy": -3.1115052700042725,
        "relative_population": 0.09692095975665194
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1",
        "std_free_energy": -5.343419551849365,
        "relative_population": 0.9030790402433481
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1",
        "std_free_energy": -8.124502182006836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]