[
  {
    "molid": "mol28919",
    "smiles": "Nc1ccccc1P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccccc1P(=O)([O-])O",
        "std_free_energy": -3.6199774742126465,
        "relative_population": 0.7914264884692251
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccccc1P(=O)(O)O",
        "std_free_energy": -2.2864320278167725,
        "relative_population": 0.2085735115307749
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccccc1P(=O)([O-])O",
        "std_free_energy": -12.508119583129883,
        "relative_population": 0.9998535875967517
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccccc1P(=O)([O-])[O-]",
        "std_free_energy": -11.844482421875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.28999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]