[
  {
    "molid": "mol26022",
    "smiles": "COc1ccc(-n2nnnc2-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-n2nnnc2-c2ccccc2)cc1",
        "std_free_energy": -7.8124847412109375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-n2n[nH+]nc2-c2ccccc2)cc1",
        "std_free_energy": 14.177555084228516,
        "relative_population": 0.21342254661436616
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-n2[nH+]nnc2-c2ccccc2)cc1",
        "std_free_energy": 13.711697578430176,
        "relative_population": 0.3400632036161317
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-n2nn[nH+]c2-c2ccccc2)cc1",
        "std_free_energy": 13.43935775756836,
        "relative_population": 0.4465142497695022
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]