[
  {
    "molid": "mol29470",
    "smiles": "NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -9.647869110107422,
        "relative_population": 0.4151858338950396
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)[O-]",
        "std_free_energy": -7.92379903793335,
        "relative_population": 0.07404375041647476
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -9.855051040649414,
        "relative_population": 0.5107642549065731
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -10.837213516235352,
        "relative_population": 0.055145257859871566
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -13.636030197143555,
        "relative_population": 0.9057718351003349
      },
      {
        "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": "-1_1",
        "charge": -1,
        "smiles": "NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)[O-]",
        "std_free_energy": -2.270589828491211,
        "relative_population": 0.9998616293271062
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.53,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]