[
  {
    "molid": "mol25243",
    "smiles": "N=C1N=CCS1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH2+]=C1N=CCS1",
        "std_free_energy": -2.656132459640503,
        "relative_population": 0.618859448988894
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C1[NH+]=CCS1",
        "std_free_energy": -2.1714224815368652,
        "relative_population": 0.38114055101110594
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH2+]=C1[NH+]=CCS1",
        "std_free_energy": 12.725189208984375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -5.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]