[
  {
    "molid": "mol25831",
    "smiles": "CCNc1nc(NC(C)(C)C)nc(SC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(NC(C)(C)C)nc(SC)n1",
        "std_free_energy": -6.603140830993652,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)(C)C)[nH+]c(SC)n1",
        "std_free_energy": 0.5584276914596558,
        "relative_population": 0.15096404337399355
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)(C)C)nc(SC)[nH+]1",
        "std_free_energy": 0.5724797248840332,
        "relative_population": 0.14885752667471228
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc([NH2+]C(C)(C)C)nc(SC)n1",
        "std_free_energy": -0.48697733879089355,
        "relative_population": 0.4294248328830592
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(NC(C)(C)C)nc(SC)n1",
        "std_free_energy": 0.5314108729362488,
        "relative_population": 0.15509820603830485
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1nc(SC)nc(NC(C)(C)C)[nH+]1",
        "std_free_energy": 0.8248543739318848,
        "relative_population": 0.11565539102993017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]