[
  {
    "molid": "mol29776",
    "smiles": "Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "std_free_energy": -6.710528373718262,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)ccc1O",
        "std_free_energy": 5.772408962249756,
        "relative_population": 0.10885874283788435
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H](O)C2",
        "std_free_energy": 4.488781452178955,
        "relative_population": 0.392948521437144
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)cc1O",
        "std_free_energy": 6.02032995223999,
        "relative_population": 0.0849557144729552
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H](O)C2",
        "std_free_energy": 4.601999282836914,
        "relative_population": 0.35088578930544045
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H]([O-])C2",
        "std_free_energy": 9.748619079589844,
        "relative_population": 0.48975583292929303
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H]([O-])C2",
        "std_free_energy": 11.311318397521973,
        "relative_population": 0.10263793988479769
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])cc1[O-]",
        "std_free_energy": 10.336155891418457,
        "relative_population": 0.27215456400976473
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H]([O-])C2",
        "std_free_energy": 11.492583274841309,
        "relative_population": 0.08562204384223278
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])ccc1O",
        "std_free_energy": 9.374406814575195,
        "relative_population": 0.05973985617283142
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H]([O-])C2",
        "std_free_energy": 8.473831176757812,
        "relative_population": 0.14702094256357626
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H](O)C2",
        "std_free_energy": 7.765642166137695,
        "relative_population": 0.29849824507521405
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])cc1O",
        "std_free_energy": 9.082963943481445,
        "relative_population": 0.07995326498854544
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H]([O-])C2",
        "std_free_energy": 8.47939395904541,
        "relative_population": 0.14620536760447805
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)cc1[O-]",
        "std_free_energy": 8.664487838745117,
        "relative_population": 0.1215005003723344
      },
      {
        "id": "-3_10",
        "charge": -3,
        "smiles": "[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H](O)C2",
        "std_free_energy": 9.425932884216309,
        "relative_population": 0.056739654239468154
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O",
        "std_free_energy": -1.2635538578033447,
        "relative_population": 0.2226944653958687
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O",
        "std_free_energy": -0.9235920906066895,
        "relative_population": 0.1585133718069843
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2",
        "std_free_energy": -1.8392045497894287,
        "relative_population": 0.39601473242441004
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[O-]c1cc(O)cc2c1C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2",
        "std_free_energy": -1.2634700536727905,
        "relative_population": 0.22267580346180146
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.97,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.99,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]