[
  {
    "molid": "mol13163",
    "smiles": "N#CC1CC2CCN1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C[C@@H]1CC2CCN1CC2",
        "std_free_energy": -6.015028953552246,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#C[C@@H]1CC2CC[NH+]1CC2",
        "std_free_energy": -3.9555654525756836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]