[
  {
    "molid": "mol25837",
    "smiles": "CCCc1nc(C(C)(C)C)nc(C(C)(C)C)c1CC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1CC",
        "std_free_energy": 0.08663618564605713,
        "relative_population": 0.4762243121864485
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1CC",
        "std_free_energy": -0.008538343012332916,
        "relative_population": 0.5237756878135514
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1CC",
        "std_free_energy": 15.430268287658691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]