[
  {
    "molid": "mol25835",
    "smiles": "CCSc1nc(NC(C)C)nc(NC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCSc1nc(NC(C)C)nc(NC(C)C)n1",
        "std_free_energy": -6.559708595275879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCSc1nc(NC(C)C)nc([NH2+]C(C)C)n1",
        "std_free_energy": 0.03167841583490372,
        "relative_population": 0.47956534463097267
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCSc1nc(NC(C)C)[nH+]c(NC(C)C)n1",
        "std_free_energy": 0.7434871792793274,
        "relative_population": 0.23534944230347668
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCSc1nc(NC(C)C)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.5517704486846924,
        "relative_population": 0.28508521306555057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]