[
  {
    "molid": "mol17633",
    "smiles": "Oc1ccc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1ccc[n+]2c1[C@H]1c3ccccc3[C@@H]2CC1(c1ccoc1)c1ccoc1",
        "std_free_energy": -4.519634246826172,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc[n+]2c1[C@H]1c3ccccc3[C@@H]2CC1(c1ccoc1)c1ccoc1",
        "std_free_energy": -3.1361770629882812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]