[
  {
    "molid": "mol15102",
    "smiles": "CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C",
        "std_free_energy": -6.198687553405762,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCN(CCCC)c1n[nH+]c(-c2ccccc2)cc1C",
        "std_free_energy": -0.4917336106300354,
        "relative_population": 0.2577090355110228
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[NH+](CCCC)c1nnc(-c2ccccc2)cc1C",
        "std_free_energy": -0.9117388129234314,
        "relative_population": 0.39222528504903664
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCN(CCCC)c1[nH+]nc(-c2ccccc2)cc1C",
        "std_free_energy": -0.7980232238769531,
        "relative_population": 0.35006567943994055
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]