[
  {
    "molid": "mol19968",
    "smiles": "CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)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-])cc2F)C1",
        "std_free_energy": -3.261080503463745,
        "relative_population": 0.12478788015166618
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1",
        "std_free_energy": -5.2089314460754395,
        "relative_population": 0.8752121198483338
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)NO)cc2F)C1",
        "std_free_energy": -8.396759986877441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]