[
  {
    "molid": "mol19966",
    "smiles": "CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)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-])cc2)C1",
        "std_free_energy": -3.2796878814697266,
        "relative_population": 0.13567153994460687
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1",
        "std_free_energy": -5.131403923034668,
        "relative_population": 0.8643284600553932
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)NO)cc2)C1",
        "std_free_energy": -8.696174621582031,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]