[
  {
    "molid": "mol29403",
    "smiles": "O=C(O)CN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -0.8005506992340088,
        "relative_population": 0.4778846943977559
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)CC(=O)O",
        "std_free_energy": -0.889069676399231,
        "relative_population": 0.5221153056022442
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": 9.291933059692383,
        "relative_population": 0.9844894875236475
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -12.271499633789062,
        "relative_population": 0.05456172864880101
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -15.123815536499023,
        "relative_population": 0.945438271351199
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -9.908227920532227,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -7.138639450073242,
        "relative_population": 0.2515151829887759
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)CC(=O)O",
        "std_free_energy": -8.22918701171875,
        "relative_population": 0.7484848170112242
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.38000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.02999997138977,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.0699999332428,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.98000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.65000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.6999998092651,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.2299995422363,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.51000022888184,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.71000003814697,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.69000005722046,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.800000011920929,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.71000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.64999997615814,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.23000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]