[
  {
    "molid": "mol11557",
    "smiles": "O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12",
        "std_free_energy": 0.8799318075180054,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1c(OP(=O)([O-])[O-])ccc2ccccc12",
        "std_free_energy": -12.992013931274414,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1c(OP(=O)(O)O)ccc2ccccc12",
        "std_free_energy": -8.71440315246582,
        "relative_population": 0.45308294822184136
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1c(OP(=O)([O-])O)ccc2ccccc12",
        "std_free_energy": -8.90262508392334,
        "relative_population": 0.5469170517781586
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1c(OP(=O)([O-])O)ccc2ccccc12",
        "std_free_energy": -13.959787368774414,
        "relative_population": 0.868643203258225
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(O)c1c(OP(=O)([O-])[O-])ccc2ccccc12",
        "std_free_energy": -12.070772171020508,
        "relative_population": 0.131356796741775
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.18,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.12,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]