[
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    "molid": "mol9115",
    "smiles": "O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O",
    "microspecies": [
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        "smiles": "O=P([O-])(O)C[NH+](CP(=O)(O)O)CP(=O)(O)O",
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        "smiles": "O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O",
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        "id": "-2_2",
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        "smiles": "O=P([O-])([O-])CN(CP(=O)(O)O)CP(=O)(O)O",
        "std_free_energy": -12.4966402053833,
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        "id": "-2_4",
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        "smiles": "O=P([O-])(O)CN(CP(=O)([O-])O)CP(=O)(O)O",
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        "smiles": "O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]",
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        "relative_population": 1.0
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        "smiles": "O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-]",
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        "id": "-5_2",
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        "smiles": "O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])O",
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        "id": "-4_1",
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        "smiles": "O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O",
        "std_free_energy": -13.933625221252441,
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        "id": "-4_2",
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        "smiles": "O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)(O)O",
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        "id": "-4_3",
        "charge": -4,
        "smiles": "O=P([O-])([O-])CN(CP(=O)([O-])O)CP(=O)([O-])O",
        "std_free_energy": -13.296149253845215,
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        "id": "-3_1",
        "charge": -3,
        "smiles": "O=P([O-])([O-])C[NH+](CP(=O)([O-])O)CP(=O)([O-])O",
        "std_free_energy": -11.813393592834473,
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        "id": "-3_2",
        "charge": -3,
        "smiles": "O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O",
        "std_free_energy": -12.055469512939453,
        "relative_population": 0.0700425000445145
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      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=P([O-])([O-])CN(CP(=O)([O-])O)CP(=O)(O)O",
        "std_free_energy": -13.8556489944458,
        "relative_population": 0.4238084917561515
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      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=P([O-])(O)CN(CP(=O)([O-])O)CP(=O)([O-])O",
        "std_free_energy": -13.91820240020752,
        "relative_population": 0.45116588533113555
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])(O)CN(CP(=O)(O)O)CP(=O)(O)O",
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        "relative_population": 0.9557153440082534
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.9,
        "charge_state_pre": -5,
        "charge_state_post": -6,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.92,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]