[
  {
    "molid": "mol16035",
    "smiles": "CC1=NCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NCCCC1",
        "std_free_energy": -1.7279250621795654,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]CCCC1",
        "std_free_energy": -8.744144439697266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5699997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.56999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]