[
  {
    "molid": "mol17219",
    "smiles": "COc1cccc2cc3cccc(C(O)=NCCN(C)C)c3nc12",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3nc12",
        "std_free_energy": -5.599924087524414,
        "relative_population": 0.09312176222642486
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc2cc3cccc(C(O)=NCC[NH+](C)C)c3nc12",
        "std_free_energy": -7.820542335510254,
        "relative_population": 0.857933127130193
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc2cc3cccc(C(O)=NCC[NH+](C)C)c3[nH+]c12",
        "std_free_energy": 0.6238569021224976,
        "relative_population": 0.7455925098179984
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cccc2cc3cccc(C(O)=[NH+]CC[NH+](C)C)c3nc12",
        "std_free_energy": 1.699554204940796,
        "relative_population": 0.25429166983542434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.87,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.86999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]