[
  {
    "molid": "mol30163",
    "smiles": "Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)C1(O)C(=O)C(C#N)=C(O)C(N(C)C)C1C2O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O",
        "std_free_energy": -7.180964469909668,
        "relative_population": 0.9924137166697433
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O",
        "std_free_energy": -7.165440082550049,
        "relative_population": 0.3254617466127133
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H](N(C)C)[C@H]1[C@@H]2O",
        "std_free_energy": -7.782701015472412,
        "relative_population": 0.6033550719129399
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]