[
  {
    "molid": "mol8577",
    "smiles": "O=C(O)C#CCN1CCNCC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C#CC[NH+]1CCNCC1",
        "std_free_energy": -10.311809539794922,
        "relative_population": 0.053171707633781366
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C#CCN1CC[NH2+]CC1",
        "std_free_energy": -13.191398620605469,
        "relative_population": 0.9468261762208482
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([O-])C#CC[NH+]1CC[NH2+]CC1",
        "std_free_energy": -9.414064407348633,
        "relative_population": 0.9957677567742373
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)C#CC[NH+]1CC[NH2+]CC1",
        "std_free_energy": 3.0715746879577637,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C#CCN1CCNCC1",
        "std_free_energy": -6.911397933959961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.78,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]