[
  {
    "molid": "mol29728",
    "smiles": "COc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12",
        "std_free_energy": -4.649647235870361,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c([O-])cc(O)c2c(=O)c3cc(O)ccc3oc12",
        "std_free_energy": -3.412344217300415,
        "relative_population": 0.6944750162931348
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1c(O)cc(O)c2c(=O)c3cc([O-])ccc3oc12",
        "std_free_energy": -1.2201478481292725,
        "relative_population": 0.07755286390409272
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1c(O)cc([O-])c2c(=O)c3cc(O)ccc3oc12",
        "std_free_energy": -2.2984113693237305,
        "relative_population": 0.22797211980277252
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1c(O)cc([O-])c2c(=O)c3cc([O-])ccc3oc12",
        "std_free_energy": 1.8278789520263672,
        "relative_population": 0.46604650888500665
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1c([O-])cc([O-])c2c(=O)c3cc(O)ccc3oc12",
        "std_free_energy": 3.1082255840301514,
        "relative_population": 0.12953340500942626
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "COc1c([O-])cc(O)c2c(=O)c3cc([O-])ccc3oc12",
        "std_free_energy": 1.9697102308273315,
        "relative_population": 0.4044200861055672
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]