[
  {
    "molid": "mol3176",
    "smiles": "CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1",
        "std_free_energy": -11.207242965698242,
        "relative_population": 0.9999650239376453
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -4.720868110656738,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1",
        "std_free_energy": -4.287425994873047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.5900000333786,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.87999999523163,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]