[
  {
    "molid": "mol30093",
    "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21",
        "std_free_energy": -5.734642505645752,
        "relative_population": 0.13314626393194393
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21",
        "std_free_energy": -7.600168704986572,
        "relative_population": 0.8600361748271739
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21",
        "std_free_energy": -1.326941728591919,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]