[
  {
    "molid": "mol7615",
    "smiles": "CSc1nc(NC(C)C)nc(NC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(NC(C)C)nc(NC(C)C)n1",
        "std_free_energy": -6.722811222076416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(NC(C)C)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.5567225217819214,
        "relative_population": 0.28711206644658843
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(NC(C)C)[nH+]c(NC(C)C)n1",
        "std_free_energy": 0.8498596549034119,
        "relative_population": 0.2141625876325297
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(NC(C)C)nc([NH2+]C(C)C)n1",
        "std_free_energy": 0.004539601504802704,
        "relative_population": 0.4987253459208818
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]