[
  {
    "molid": "mol14054",
    "smiles": "NCCCCCCNC(=S)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCCCCCNC(=S)[S-]",
        "std_free_energy": -13.038579940795898,
        "relative_population": 0.9999988638952327
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCCCCNC(=S)S",
        "std_free_energy": -4.930079460144043,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]