[
  {
    "molid": "mol28010",
    "smiles": "N=C(N)SCCN",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)SCC[NH3+]",
        "std_free_energy": -7.443450450897217,
        "relative_population": 0.3520013023999752
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCSC(N)=[NH2+]",
        "std_free_energy": -8.053704261779785,
        "relative_population": 0.6479986976000248
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])SCC[NH3+]",
        "std_free_energy": -9.099992752075195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.26000022888184,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]