[
  {
    "molid": "mol11590",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -1.6235579252243042,
        "relative_population": 0.08320757451732558
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -4.0208964347839355,
        "relative_population": 0.9147738654210111
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -2.9472756385803223,
        "relative_population": 1.0
      },
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        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -9.31611442565918,
        "relative_population": 0.16461077728180618
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        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -10.9325532913208,
        "relative_population": 0.8288362656369753
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -11.44780445098877,
        "relative_population": 0.8557527938144716
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -9.65971851348877,
        "relative_population": 0.1431503683420702
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.18,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.17999982833862,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.22,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]