[
  {
    "molid": "mol28019",
    "smiles": "N=C(N)SCCCN",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)SCCC[NH3+]",
        "std_free_energy": -8.545646667480469,
        "relative_population": 0.5897973526596475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCSC(N)=[NH2+]",
        "std_free_energy": -8.18251895904541,
        "relative_population": 0.4102026473403525
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])SCCC[NH3+]",
        "std_free_energy": -10.302278518676758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47999954223633,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]