[
  {
    "molid": "mol21568",
    "smiles": "CCN(CC)Cc1c(O)ccc2c(CCCCC(=O)O)cc(=O)oc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1c(O)ccc2c(CCCCC(=O)[O-])cc(=O)oc12",
        "std_free_energy": -8.518351554870605,
        "relative_population": 0.9693721614716434
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1c(O)ccc2c(CCCCC(=O)[O-])cc(=O)oc12",
        "std_free_energy": -4.317895889282227,
        "relative_population": 0.060014740919287456
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[NH+](CC)Cc1c([O-])ccc2c(CCCCC(=O)[O-])cc(=O)oc12",
        "std_free_energy": -7.068933486938477,
        "relative_population": 0.9397630901013272
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]