[
  {
    "molid": "mol30986",
    "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O",
        "std_free_energy": -4.781899452209473,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1O",
        "std_free_energy": 6.7276506423950195,
        "relative_population": 0.11126663564688749
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1[O-]",
        "std_free_energy": 6.415424823760986,
        "relative_population": 0.1520417664542919
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1[O-]",
        "std_free_energy": 6.526124477386475,
        "relative_population": 0.13610894194437617
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-]",
        "std_free_energy": 7.374004364013672,
        "relative_population": 0.05829846257912403
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1[O-]",
        "std_free_energy": 7.050185680389404,
        "relative_population": 0.08059159839286673
      },
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O",
        "std_free_energy": 7.379218101501465,
        "relative_population": 0.05799530068928815
      },
      {
        "id": "-3_16",
        "charge": -3,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1O",
        "std_free_energy": 7.401364803314209,
        "relative_population": 0.056725014305296986
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O",
        "std_free_energy": -2.495337963104248,
        "relative_population": 0.2407460699153259
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-]",
        "std_free_energy": -1.7979775667190552,
        "relative_population": 0.11986694426514596
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O",
        "std_free_energy": -2.098832607269287,
        "relative_population": 0.1619418581284892
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O",
        "std_free_energy": -2.201320171356201,
        "relative_population": 0.17941919410576102
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O",
        "std_free_energy": -2.657019853591919,
        "relative_population": 0.2829936945614457
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O",
        "std_free_energy": 5.417741298675537,
        "relative_population": 0.08405345836919391
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O",
        "std_free_energy": 4.12072229385376,
        "relative_population": 0.3074990538710519
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O",
        "std_free_energy": 4.433776378631592,
        "relative_population": 0.22484649515662153
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-]",
        "std_free_energy": 5.5647454261779785,
        "relative_population": 0.07256254488843915
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O",
        "std_free_energy": 5.1472272872924805,
        "relative_population": 0.11016365324604888
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-]",
        "std_free_energy": 5.537750244140625,
        "relative_population": 0.07454806313431402
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]