[
  {
    "molid": "mol29729",
    "smiles": "COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O",
        "std_free_energy": -4.5920209884643555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(O)cc2oc3ccc([O-])cc3c(=O)c2c1O",
        "std_free_energy": -1.3260568380355835,
        "relative_population": 0.08760603543700728
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1c([O-])cc2oc3ccc(O)cc3c(=O)c2c1O",
        "std_free_energy": -3.2656102180480957,
        "relative_population": 0.6093563726124182
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1[O-]",
        "std_free_energy": -2.567063808441162,
        "relative_population": 0.3030375919505746
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1c([O-])cc2oc3ccc([O-])cc3c(=O)c2c1O",
        "std_free_energy": 1.5017884969711304,
        "relative_population": 0.5427508022581858
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1c([O-])cc2oc3ccc(O)cc3c(=O)c2c1[O-]",
        "std_free_energy": 3.44270396232605,
        "relative_population": 0.07792406458493376
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "COc1c(O)cc2oc3ccc([O-])cc3c(=O)c2c1[O-]",
        "std_free_energy": 1.860045075416565,
        "relative_population": 0.3793251331568805
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.67,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]