[
  {
    "molid": "mol29714",
    "smiles": "O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12",
        "std_free_energy": -4.685572624206543,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=c1c([O-])c(-c2ccccc2)oc2cc([O-])cc([O-])c12",
        "std_free_energy": 6.232985496520996,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1c(O)c(-c2ccccc2)oc2cc(O)cc([O-])c12",
        "std_free_energy": -2.5671937465667725,
        "relative_population": 0.20736488906496647
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1c(O)c(-c2ccccc2)oc2cc([O-])cc(O)c12",
        "std_free_energy": -3.4445343017578125,
        "relative_population": 0.4986081644694498
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=c1c([O-])c(-c2ccccc2)oc2cc(O)cc(O)c12",
        "std_free_energy": -2.9163851737976074,
        "relative_population": 0.2940269464655837
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1c(O)c(-c2ccccc2)oc2cc([O-])cc([O-])c12",
        "std_free_energy": -1.7282711267471313,
        "relative_population": 0.9533723542567824
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.025,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.47,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]