[
  {
    "molid": "mol30172",
    "smiles": "Cc1c(C(O)C2C(O)C(=O)C(C#N)=C(O)C2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12",
        "std_free_energy": -8.896758079528809,
        "relative_population": 0.0685975042348621
      },
      {
        "id": "-1_13",
        "charge": -1,
        "smiles": "Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12",
        "std_free_energy": -11.453730583190918,
        "relative_population": 0.8846823520271795
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12",
        "std_free_energy": -9.47056770324707,
        "relative_population": 0.9783388724537996
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]