[
  {
    "molid": "mol19666",
    "smiles": "COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -3.6372926235198975,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CC[NH+](C)CC1",
        "std_free_energy": -8.356668472290039,
        "relative_population": 0.8150959470154208
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -6.180990219116211,
        "relative_population": 0.09253875960754464
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]