[
  {
    "molid": "mol29642",
    "smiles": "COc1nc(C)nc(Cl)c1NC1=NCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(C)nc(Cl)c1NC1=NCCN1",
        "std_free_energy": -3.6038966178894043,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1",
        "std_free_energy": -7.537318229675293,
        "relative_population": 0.9772225879401402
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]