[
  {
    "molid": "mol11164",
    "smiles": "C[N+](C)(C)CCN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -12.455179214477539,
        "relative_population": 0.9370051888324005
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[N+](C)(C)CCN(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -9.755542755126953,
        "relative_population": 0.06299481116759957
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N+](C)(C)CCN(CC(=O)O)CC(=O)O",
        "std_free_energy": -2.1135637760162354,
        "relative_population": 0.26686359474759336
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -3.1241579055786133,
        "relative_population": 0.7331364052524066
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N+](C)(C)CCN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.699145317077637,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]