[
  {
    "molid": "mol8409",
    "smiles": "COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2",
        "std_free_energy": -2.537799835205078,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)[NH+](C[C@@H](C)CN(C)C)c1ccccc1S2",
        "std_free_energy": -6.435755729675293,
        "relative_population": 0.07669183785165684
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)N(C[C@@H](C)C[NH+](C)C)c1ccccc1S2",
        "std_free_energy": -8.92392349243164,
        "relative_population": 0.9233081621483431
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.06999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]