[
  {
    "molid": "mol38449",
    "smiles": "N=C(N)CCS",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=[NH2+])CC[S-]",
        "std_free_energy": -5.731496334075928,
        "relative_population": 0.9906093728164456
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])CCS",
        "std_free_energy": -10.755264282226562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]