[
  {
    "molid": "mol29469",
    "smiles": "NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -14.438398361206055,
        "relative_population": 0.9992452024634106
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O",
        "std_free_energy": -6.761940956115723,
        "relative_population": 0.9985379562545894
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.84999990463257,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]