[
  {
    "molid": "mol29780",
    "smiles": "Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O",
        "std_free_energy": -6.823305130004883,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])[C@@H]2O",
        "std_free_energy": 9.233907699584961,
        "relative_population": 0.08397368177946078
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)[C@@H]2O",
        "std_free_energy": 8.749870300292969,
        "relative_population": 0.13625673137273547
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)ccc1O",
        "std_free_energy": 9.32359504699707,
        "relative_population": 0.07677016515928758
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])cc1O",
        "std_free_energy": 8.83884334564209,
        "relative_population": 0.1246572276128354
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)[C@@H]2O",
        "std_free_energy": 8.686691284179688,
        "relative_population": 0.14514305655820411
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1[O-]",
        "std_free_energy": 8.864752769470215,
        "relative_population": 0.12146891272739388
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)cc1O",
        "std_free_energy": 8.901836395263672,
        "relative_population": 0.11704690383269978
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2[O-]",
        "std_free_energy": 9.671323776245117,
        "relative_population": 0.054222034202896015
      },
      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "[O-][C@H]1[C@H]([O-])c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1",
        "std_free_energy": 9.60754680633545,
        "relative_population": 0.05779280753652443
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])ccc1O",
        "std_free_energy": 9.24957275390625,
        "relative_population": 0.08266847921796264
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])[C@@H]2[O-]",
        "std_free_energy": 11.179632186889648,
        "relative_population": 0.22776697604526103
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])[C@@H]2[O-]",
        "std_free_energy": 11.194707870483398,
        "relative_population": 0.22435898661249337
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])[C@@H]2O",
        "std_free_energy": 11.746827125549316,
        "relative_population": 0.12916984067250128
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])cc1[O-]",
        "std_free_energy": 10.90237808227539,
        "relative_population": 0.3005388938489749
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)[C@@H]2[O-]",
        "std_free_energy": 11.835870742797852,
        "relative_population": 0.11816530282076937
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)[C@@H]2[O-]",
        "std_free_energy": 10.663739204406738,
        "relative_population": 0.05854500178628123
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])cc1[O-]",
        "std_free_energy": 10.376802444458008,
        "relative_population": 0.0780018449613635
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])[C@@H]2O",
        "std_free_energy": 10.159479141235352,
        "relative_population": 0.09693646685014487
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)cc1[O-]",
        "std_free_energy": 10.316487312316895,
        "relative_population": 0.08285131467665077
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])cc1O",
        "std_free_energy": 9.305763244628906,
        "relative_population": 0.22764142181083785
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)[C@@H]2[O-]",
        "std_free_energy": 10.75232982635498,
        "relative_population": 0.0535815663670721
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)[C@@H]2O",
        "std_free_energy": 10.81206226348877,
        "relative_population": 0.05047472221316696
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])[C@@H]2[O-]",
        "std_free_energy": 9.929732322692871,
        "relative_population": 0.12197335283924267
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])[C@@H]2O",
        "std_free_energy": 10.366573333740234,
        "relative_population": 0.07880382926986952
      },
      {
        "id": "-3_10",
        "charge": -3,
        "smiles": "[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])ccc1O",
        "std_free_energy": 9.714994430541992,
        "relative_population": 0.15119047922537046
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O",
        "std_free_energy": -1.2562322616577148,
        "relative_population": 0.39034106402751717
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)ccc1O",
        "std_free_energy": -0.8351549506187439,
        "relative_population": 0.25619620304088664
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1O",
        "std_free_energy": -1.1559866666793823,
        "relative_population": 0.3531084682113937
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.2,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.68,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]