[
  {
    "molid": "mol25829",
    "smiles": "CCc1nc(C(C)(C)C)nc(C(C)(C)C)c1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1C",
        "std_free_energy": 0.16857369244098663,
        "relative_population": 0.5523980958868685
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1C",
        "std_free_energy": 0.3789384365081787,
        "relative_population": 0.44760190411313144
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1C",
        "std_free_energy": 15.575881958007812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]