[
  {
    "molid": "mol15266",
    "smiles": "N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)[O-])C1=O",
        "std_free_energy": -12.08089828491211,
        "relative_population": 0.9715736879279951
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)[O-]",
        "std_free_energy": -11.119059562683105,
        "relative_population": 0.9995722868527074
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)O",
        "std_free_energy": -1.071947455406189,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)[O-]",
        "std_free_energy": -5.626853942871094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]