[
  {
    "molid": "mol17941",
    "smiles": "Oc1c2ccccc2nc2sc(Cl)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1c2ccccc2nc2sc(Cl)nc12",
        "std_free_energy": -6.467394828796387,
        "relative_population": 0.9999997585018349
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c2ccccc2nc2sc(Cl)[nH+]c12",
        "std_free_energy": 10.986391067504883,
        "relative_population": 0.6632495914444991
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1c2ccccc2[nH+]c2sc(Cl)nc12",
        "std_free_energy": 11.69081974029541,
        "relative_population": 0.327904597316905
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c2ccccc2nc2sc(Cl)nc12",
        "std_free_energy": -3.7069551944732666,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]