[
  {
    "molid": "mol25279",
    "smiles": "CC1=NC(=N)SC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]C(=N)SC1",
        "std_free_energy": -2.572171688079834,
        "relative_population": 0.5418431909248602
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=NC(=[NH2+])SC1",
        "std_free_energy": -2.4044065475463867,
        "relative_population": 0.45815680907513967
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=[NH+]C(=[NH2+])SC1",
        "std_free_energy": 12.1488037109375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]