[
  {
    "molid": "mol17525",
    "smiles": "CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2",
        "std_free_energy": -5.31256103515625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2",
        "std_free_energy": -7.634274005889893,
        "relative_population": 0.481887807419194
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2",
        "std_free_energy": -7.682959079742432,
        "relative_population": 0.5059290267545752
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCC(=O)c1ccc2c(c1)[NH+](CCC[NH+]1CCN(C)CC1)c1ccccc1S2",
        "std_free_energy": 0.542751669883728,
        "relative_population": 0.11244980606298438
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCCC(=O)c1ccc2c(c1)[NH+](CCCN1CC[NH+](C)CC1)c1ccccc1S2",
        "std_free_energy": 0.11741267144680023,
        "relative_population": 0.17206046438995903
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CC[NH+](C)CC1)c1ccccc1S2",
        "std_free_energy": -1.3077086210250854,
        "relative_population": 0.7154897295470565
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.57999992370605,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]