[
  {
    "molid": "mol20848",
    "smiles": "COc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C",
        "std_free_energy": -7.238880157470703,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc(C)c(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)cc1C",
        "std_free_energy": 1.9614503383636475,
        "relative_population": 0.3131261739309851
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]c(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C",
        "std_free_energy": 2.1080055236816406,
        "relative_population": 0.2704402091509726
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(C)c([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C",
        "std_free_energy": 1.676329493522644,
        "relative_population": 0.41643361691804237
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]