[
  {
    "molid": "mol36649",
    "smiles": "COCC(O)CN1CCNCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC[C@@H](O)CN1CC[NH2+]CC1",
        "std_free_energy": -8.636662483215332,
        "relative_population": 0.6965727888681165
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC[C@@H](O)C[NH+]1CCNCC1",
        "std_free_energy": -7.796922206878662,
        "relative_population": 0.3007959169617526
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COC[C@@H](O)C[NH+]1CC[NH2+]CC1",
        "std_free_energy": -5.915894031524658,
        "relative_population": 0.9878994287641053
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]