[
  {
    "molid": "mol29408",
    "smiles": "O=C(O)CN(CCS(=O)(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCS(=O)(=O)O)CC(=O)O",
        "std_free_energy": -0.9696499705314636,
        "relative_population": 0.6664453587680463
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        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)CN(CCS(=O)(=O)O)CC(=O)O",
        "std_free_energy": -0.17578531801700592,
        "relative_population": 0.30129609977622596
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        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CCS(=O)(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -11.491637229919434,
        "relative_population": 1.0
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        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCS(=O)(=O)O)CC(=O)[O-]",
        "std_free_energy": -9.758733749389648,
        "relative_population": 0.7539435058875773
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        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])CN(CCS(=O)(=O)O)CC(=O)O",
        "std_free_energy": -8.559927940368652,
        "relative_population": 0.22735476303928415
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -13.891735076904297,
        "relative_population": 0.7247352049307978
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCS(=O)(=O)[O-])CC(=O)O",
        "std_free_energy": -11.991389274597168,
        "relative_population": 0.1083601662284904
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCS(=O)(=O)O)CC(=O)[O-]",
        "std_free_energy": -12.423351287841797,
        "relative_population": 0.16690462884071186
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    ],
    "macro_pka_values": [
      {
        "pka_value": 1.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.16,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]