[
  {
    "molid": "mol38108",
    "smiles": "OC(CSc1ccccc1)(CSc1ccccc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC(CSc1ccccc1)(CSc1ccccc1)c1ccccn1",
        "std_free_energy": -6.613356113433838,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC(CSc1ccccc1)(CSc1ccccc1)c1cccc[nH+]1",
        "std_free_energy": -1.1895058155059814,
        "relative_population": 0.9497748333264255
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[OH2+]C(CSc1ccccc1)(CSc1ccccc1)c1ccccn1",
        "std_free_energy": 1.7502028942108154,
        "relative_population": 0.05022516667357446
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]