[
  {
    "molid": "mol19669",
    "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1",
        "std_free_energy": -2.7871007919311523,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CC[NH+](C)CC1",
        "std_free_energy": -8.690652847290039,
        "relative_population": 0.8187182173791205
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1",
        "std_free_energy": -6.458756923675537,
        "relative_population": 0.0878687342071026
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]