[
  {
    "molid": "mol19660",
    "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -3.771206855773926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CC[NH+](C)CC1",
        "std_free_energy": -8.281027793884277,
        "relative_population": 0.8000133945636348
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -5.66610860824585,
        "relative_population": 0.0585399416842453
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -6.1578216552734375,
        "relative_population": 0.09571952801362499
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]