[
  {
    "molid": "mol25824",
    "smiles": "CCNc1nc(NC(C)C)nc(SC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(NC(C)C)nc(SC)n1",
        "std_free_energy": -6.766530513763428,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)C)[nH+]c(SC)n1",
        "std_free_energy": 0.3795618414878845,
        "relative_population": 0.1797681017809543
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(NC(C)C)nc(SC)n1",
        "std_free_energy": 0.08771488070487976,
        "relative_population": 0.24069116956327796
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(SC)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.9055832624435425,
        "relative_population": 0.10623421965640369
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc([NH2+]C(C)C)nc(SC)n1",
        "std_free_energy": -0.16494536399841309,
        "relative_population": 0.3098768319801876
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)C)nc(SC)[nH+]1",
        "std_free_energy": 0.474846750497818,
        "relative_population": 0.16342967701917646
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]