[
  {
    "molid": "mol9087",
    "smiles": "O=P(O)(O)CCCP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
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        "std_free_energy": -0.20725251734256744,
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        "std_free_energy": -13.113431930541992,
        "relative_population": 0.8995953586249725
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        "id": "-2_2",
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        "smiles": "O=P([O-])([O-])CCCP(=O)(O)O",
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        "relative_population": 0.10040464137502747
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        "id": "-4_1",
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        "id": "-3_1",
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        "std_free_energy": -9.578428268432617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.34,
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        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.65,
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        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 7.34000015258789,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.17,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.63,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.81,
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        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.06,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.65000009536743,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.59999990463257,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.625,
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        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]