[
  {
    "molid": "mol28968",
    "smiles": "O=C(O)c1cccc(P(=O)(O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(P(=O)(O)O)c1",
        "std_free_energy": 0.3932138979434967,
        "relative_population": 1.0
      },
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        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cccc(P(=O)([O-])[O-])c1",
        "std_free_energy": -14.602930068969727,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
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        "smiles": "O=C(O)c1cccc(P(=O)([O-])O)c1",
        "std_free_energy": -9.344396591186523,
        "relative_population": 0.8434255387204614
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        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(P(=O)(O)O)c1",
        "std_free_energy": -7.660456657409668,
        "relative_population": 0.15657446127953856
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        "id": "-2_1",
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        "smiles": "O=C([O-])c1cccc(P(=O)([O-])O)c1",
        "std_free_energy": -14.31384563446045,
        "relative_population": 0.9538129923563264
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    ],
    "macro_pka_values": [
      {
        "pka_value": 1.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.54999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.03000020980835,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.03,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.405,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]