[
  {
    "molid": "mol11877",
    "smiles": "NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1",
        "std_free_energy": -4.306685447692871,
        "relative_population": 0.09747577383983957
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1",
        "std_free_energy": -6.5322771072387695,
        "relative_population": 0.9025242261601604
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1",
        "std_free_energy": -1.1783336400985718,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1",
        "std_free_energy": -8.435306549072266,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C-](C(=O)[CH-]CC(=O)O)C(=O)OCc1ccccc1",
        "std_free_energy": 4.637059211730957,
        "relative_population": 0.21036804224508474
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "N[C-](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1",
        "std_free_energy": 3.3693854808807373,
        "relative_population": 0.7473490235694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]