[
  {
    "molid": "mol11622",
    "smiles": "O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1",
        "std_free_energy": -1.2650036811828613,
        "relative_population": 0.19138070792895975
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCC1",
        "std_free_energy": -1.9108049869537354,
        "relative_population": 0.3650615557267436
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)C1(C(=O)O)CCCCC1",
        "std_free_energy": -2.10556697845459,
        "relative_population": 0.4435577363442967
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])C1(C(=O)[O-])CCCCC1",
        "std_free_energy": -6.091470718383789,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCC1",
        "std_free_energy": -7.893050670623779,
        "relative_population": 0.2474870338318389
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCCC1",
        "std_free_energy": -7.9456281661987305,
        "relative_population": 0.26084743277512235
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCCC1",
        "std_free_energy": -8.476897239685059,
        "relative_population": 0.4437248934905086
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCCC1",
        "std_free_energy": -15.169191360473633,
        "relative_population": 0.994543302814519
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.63,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.62999999523163,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.24,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]