[
  {
    "molid": "mol9064",
    "smiles": "O=C(O)C(CO)OP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@@H](CO)OP(=O)(O)O",
        "std_free_energy": 0.4919062852859497,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])[C@@H](CO)OP(=O)([O-])[O-]",
        "std_free_energy": -14.277836799621582,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)[C@@H](CO)OP(=O)([O-])O",
        "std_free_energy": -8.306708335876465,
        "relative_population": 0.2846651324913621
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H](CO)OP(=O)(O)O",
        "std_free_energy": -9.228145599365234,
        "relative_population": 0.715334867508638
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(O)[C@@H](CO)OP(=O)([O-])[O-]",
        "std_free_energy": -11.088520050048828,
        "relative_population": 0.05308541627800594
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](CO)OP(=O)([O-])O",
        "std_free_energy": -13.969826698303223,
        "relative_population": 0.946914583721994
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.55,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.05,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]