[
  {
    "molid": "mol8980",
    "smiles": "NCCP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCP(=O)([O-])O",
        "std_free_energy": -10.776865005493164,
        "relative_population": 0.9999905337175162
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCP(=O)(O)O",
        "std_free_energy": -2.2768630981445312,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+]CCP(=O)([O-])[O-]",
        "std_free_energy": -13.919944763183594,
        "relative_population": 0.999196583844442
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCP(=O)([O-])[O-]",
        "std_free_energy": -5.618561744689941,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.45000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]