[
  {
    "molid": "mol10170",
    "smiles": "O=C(O)c1ccccc1OP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1OP(=O)(O)O",
        "std_free_energy": 0.5257495641708374,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1ccccc1OP(=O)([O-])[O-]",
        "std_free_energy": -14.17284870147705,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
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        "smiles": "O=C(O)c1ccccc1OP(=O)([O-])O",
        "std_free_energy": -9.500755310058594,
        "relative_population": 0.787550247269908
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        "id": "-1_2",
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        "smiles": "O=C([O-])c1ccccc1OP(=O)(O)O",
        "std_free_energy": -8.190533638000488,
        "relative_population": 0.21244975273009203
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        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(O)c1ccccc1OP(=O)([O-])[O-]",
        "std_free_energy": -12.87564468383789,
        "relative_population": 0.1698427120128511
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        "id": "-2_2",
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        "smiles": "O=C([O-])c1ccccc1OP(=O)([O-])O",
        "std_free_energy": -14.462387084960938,
        "relative_population": 0.8301572879871489
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.35000002384186,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.87,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.73000001907349,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.605,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.74,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.51,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.61,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.45,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.51000022888184,
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        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.11,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]