[
  {
    "molid": "mol30005",
    "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1CC(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]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O",
        "std_free_energy": -2.7288074493408203,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O",
        "std_free_energy": -6.782598972320557,
        "relative_population": 0.954796491787838
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O",
        "std_free_energy": 0.994746208190918,
        "relative_population": 0.1550107722862347
      },
      {
        "id": "-2_11",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C-]1O",
        "std_free_energy": -0.09540469944477081,
        "relative_population": 0.46111410136750736
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1[O-]",
        "std_free_energy": 0.7827272415161133,
        "relative_population": 0.1916198726833599
      },
      {
        "id": "-2_16",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C([O-])=C(C(N)=O)C(=O)[C@H]1O",
        "std_free_energy": 1.3627538681030273,
        "relative_population": 0.10728479705087882
      },
      {
        "id": "-2_19",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O",
        "std_free_energy": 2.0354764461517334,
        "relative_population": 0.054749288608732315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]