[
  {
    "molid": "mol7628",
    "smiles": "N#CSc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CSc1nc(N)nc(N)n1",
        "std_free_energy": -6.760201454162598,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CSc1nc(N)[nH+]c(N)n1",
        "std_free_energy": 1.5270779132843018,
        "relative_population": 0.38491869346729934
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CSc1nc(N)nc(N)[nH+]1",
        "std_free_energy": 2.0913612842559814,
        "relative_population": 0.2189292799830564
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#CSc1nc(N)nc([NH3+])n1",
        "std_free_energy": 1.498311996459961,
        "relative_population": 0.39615202654964443
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]