[
  {
    "molid": "mol12879",
    "smiles": "CC(C)CN(CC(C)C)C(=S)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CN(CC(C)C)C(=S)S",
        "std_free_energy": -3.7994275093078613,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)CN(CC(C)C)C(=S)[S-]",
        "std_free_energy": -10.721271514892578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.4000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]