[
  {
    "molid": "mol34087",
    "smiles": "C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[N@@+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -7.140141487121582,
        "relative_population": 0.9958788231903266
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N@@+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -2.3224503993988037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]