[
  {
    "molid": "mol20752",
    "smiles": "CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2",
        "std_free_energy": -4.943672180175781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1ccccc1S2",
        "std_free_energy": -7.563624858856201,
        "relative_population": 0.7033721101070617
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2",
        "std_free_energy": -6.700217247009277,
        "relative_population": 0.2966278898929384
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]