[
  {
    "molid": "mol13120",
    "smiles": "CC(C)N(CCS)C(C)C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[NH+](CC[S-])C(C)C",
        "std_free_energy": -5.247635841369629,
        "relative_population": 0.961212040484002
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+](CCS)C(C)C",
        "std_free_energy": -8.724533081054688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.0799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]