[
  {
    "molid": "mol12037",
    "smiles": "CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1",
        "std_free_energy": -3.9795444011688232,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1",
        "std_free_energy": -9.229211807250977,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC(=O)[N-][C-](C(=O)CCC(=O)O)C(=O)OCc1ccccc1",
        "std_free_energy": 0.25809741020202637,
        "relative_population": 0.106772492046871
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC(=O)N[C-](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1",
        "std_free_energy": -1.5868200063705444,
        "relative_population": 0.6756111879510954
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CC(=O)N[C-](C(=O)[CH-]CC(=O)O)C(=O)OCc1ccccc1",
        "std_free_energy": -0.2487737536430359,
        "relative_population": 0.1772518304133264
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.34999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]