[
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    "molid": "mol9297",
    "smiles": "O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O",
    "microspecies": [
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CP(=O)([O-])O)CP(=O)([O-])O",
        "std_free_energy": -11.279723167419434,
        "relative_population": 0.06904261574322106
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        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C(O)CN(CP(=O)([O-])O)CP(=O)([O-])O",
        "std_free_energy": -13.075066566467285,
        "relative_population": 0.41574302144147735
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        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])CN(CP(=O)([O-])O)CP(=O)(O)O",
        "std_free_energy": -13.147644996643066,
        "relative_population": 0.44703896580583297
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        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C(O)CN(CP(=O)([O-])[O-])CP(=O)(O)O",
        "std_free_energy": -10.966279983520508,
        "relative_population": 0.05046503647743102
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        "id": "-5_1",
        "charge": -5,
        "smiles": "O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]",
        "std_free_energy": -10.893924713134766,
        "relative_population": 1.0
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-]",
        "std_free_energy": -14.94465160369873,
        "relative_population": 0.8759386880445934
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      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=C(O)CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]",
        "std_free_energy": -12.551961898803711,
        "relative_population": 0.08004639409548445
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O",
        "std_free_energy": -13.773090362548828,
        "relative_population": 0.4348568391442648
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        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)(O)O",
        "std_free_energy": -12.637194633483887,
        "relative_population": 0.1396474653824844
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      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=C([O-])CN(CP(=O)([O-])O)CP(=O)([O-])O",
        "std_free_energy": -13.404777526855469,
        "relative_population": 0.30087774992267263
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      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=C(O)CN(CP(=O)([O-])[O-])CP(=O)([O-])O",
        "std_free_energy": -12.331246376037598,
        "relative_population": 0.10283984600721234
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)CN(CP(=O)([O-])O)CP(=O)(O)O",
        "std_free_energy": -10.137401580810547,
        "relative_population": 0.5998554207620287
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CN(CP(=O)(O)O)CP(=O)(O)O",
        "std_free_energy": -9.62699031829834,
        "relative_population": 0.3600624174657245
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.01,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.8,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.37,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]