[
  {
    "molid": "mol12881",
    "smiles": "CC(C)CN(CCS)CC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[NH+](CC[S-])CC(C)C",
        "std_free_energy": -4.6052961349487305,
        "relative_population": 0.7854585986973859
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)CN(CCS)CC(C)C",
        "std_free_energy": -3.3075311183929443,
        "relative_population": 0.2145414013026141
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[NH+](CCS)CC(C)C",
        "std_free_energy": -8.579442024230957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.2299995,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.76999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]