[
  {
    "molid": "mol26536",
    "smiles": "COc1cccc(-c2nc3ccccc3s2)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(-c2nc3ccccc3s2)c1O",
        "std_free_energy": -6.4907002449035645,
        "relative_population": 0.9999919639013565
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2[nH+]c3ccccc3s2)c1O",
        "std_free_energy": 5.992295265197754,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc(-c2nc3ccccc3s2)c1[O-]",
        "std_free_energy": -1.7098112106323242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]