[
  {
    "molid": "mol36583",
    "smiles": "NC(=O)CCN[C@H]1CCCC[C@@H]1NCCC(N)=O",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)CC[NH2+][C@H]1CCCC[C@@H]1[NH2+]CCC(N)=O",
        "std_free_energy": -7.025040626525879,
        "relative_population": 0.9996992284135375
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NC(=O)CC[NH2+][C@H]1CCCC[C@@H]1[NH2+]CCC(N)=[OH+]",
        "std_free_energy": 5.60670280456543,
        "relative_population": 0.9985018423561458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48999977111816,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]