[
  {
    "molid": "mol36108",
    "smiles": "O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH+](CCC(=O)O)c1ccc(O)cc1",
        "std_free_energy": -5.916764259338379,
        "relative_population": 0.9737506294474534
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CC[NH+](CCC(=O)O)c1ccc(O)cc1",
        "std_free_energy": 2.5515501499176025,
        "relative_population": 0.8996060609199226
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)CCN(CCC(O)=[OH+])c1ccc(O)cc1",
        "std_free_energy": 4.744405269622803,
        "relative_population": 0.10039393908007743
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc(O)cc1",
        "std_free_energy": -12.107163429260254,
        "relative_population": 0.9792291036376602
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CCN(CCC(=O)[O-])c1ccc([O-])cc1",
        "std_free_energy": 2.543459892272949,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCN(CCC(=O)[O-])c1ccc(O)cc1",
        "std_free_energy": -8.035836219787598,
        "relative_population": 0.9854584925108685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.55000019073486,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.3199996948242,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]