[
  {
    "molid": "mol25933",
    "smiles": "COc1ccc(-c2nnn(C)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nnn(C)n2)cc1",
        "std_free_energy": -6.689759254455566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2n[nH+]n(C)n2)cc1",
        "std_free_energy": 7.8476057052612305,
        "relative_population": 0.30977077516515794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2nnn(C)[nH+]2)cc1",
        "std_free_energy": 9.526750564575195,
        "relative_population": 0.05778260216120017
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2nn(C)n[nH+]2)cc1",
        "std_free_energy": 7.133842468261719,
        "relative_population": 0.6324466226736418
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]