[
  {
    "molid": "mol26215",
    "smiles": "COc1ccc2cnc(C)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2cnc(C)nc2c1",
        "std_free_energy": -6.731804847717285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2cnc(C)[nH+]c2c1",
        "std_free_energy": -0.8830088973045349,
        "relative_population": 0.5648977096319315
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c[nH+]c(C)nc2c1",
        "std_free_energy": -0.6219453811645508,
        "relative_population": 0.4351022903680685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]