[
  {
    "molid": "mol2758",
    "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "std_free_energy": -4.915365219116211,
        "relative_population": 0.07778667663793286
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "std_free_energy": -7.380744934082031,
        "relative_population": 0.9153897034784866
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21",
        "std_free_energy": -1.221191644668579,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Caine"
      }
    ]
  }
]