[
  {
    "molid": "mol28918",
    "smiles": "Nc1ccc(P(=O)(O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(P(=O)([O-])O)cc1",
        "std_free_energy": -4.203088760375977,
        "relative_population": 0.877670848338936
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        "id": "0_2",
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        "smiles": "Nc1ccc(P(=O)(O)O)cc1",
        "std_free_energy": -2.232532501220703,
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      {
        "id": "1_1",
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        "smiles": "Nc1ccc(P(O)(O)=[OH+])cc1",
        "std_free_energy": 7.8151397705078125,
        "relative_population": 0.1765927523706856
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(P(=O)(O)O)cc1",
        "std_free_energy": 6.2755351066589355,
        "relative_population": 0.8234072476293144
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(P(=O)([O-])O)cc1",
        "std_free_energy": -12.66518783569336,
        "relative_population": 0.9988980435721142
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        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc(P(=O)([O-])[O-])cc1",
        "std_free_energy": -12.157205581665039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.34999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.53,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.65000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.53000020980835,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.685,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]