[
  {
    "molid": "mol38082",
    "smiles": "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCSc1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2",
        "std_free_energy": -7.766451358795166,
        "relative_population": 0.4493281883063665
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCSc1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2",
        "std_free_energy": -7.919825077056885,
        "relative_population": 0.5238090820216705
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCSc1ccc2c(c1)N(CCC[NH+]1CC[NH+](C)CC1)c1ccccc1S2",
        "std_free_energy": -1.4397668838500977,
        "relative_population": 0.5826705817550738
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCSc1ccc2c(c1)[NH+](CCC[NH+]1CCN(C)CC1)c1ccccc1S2",
        "std_free_energy": -0.14137378334999084,
        "relative_population": 0.15905163314791101
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCSc1ccc2c(c1)[NH+](CCCN1CC[NH+](C)CC1)c1ccccc1S2",
        "std_free_energy": -0.6261805891990662,
        "relative_population": 0.2582777850970151
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]