[
  {
    "molid": "mol31411",
    "smiles": "NCCCC[C@@H](N)C(=O)NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@H](CCCC[NH3+])C(=O)N[O-]",
        "std_free_energy": -3.6693849563598633,
        "relative_population": 0.8228918570298731
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NCCCC[C@@H](N)C(=O)NO",
        "std_free_energy": -1.8208026885986328,
        "relative_population": 0.12957275309445063
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCC[C@@H]([NH3+])C(=O)NO",
        "std_free_energy": -7.341131210327148,
        "relative_population": 0.08787719061866282
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[C@H](CCCC[NH3+])C(=O)NO",
        "std_free_energy": -9.67371654510498,
        "relative_population": 0.905534713984571
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@@H]([NH3+])C(=O)NO",
        "std_free_energy": -10.839194297790527,
        "relative_population": 0.9999934739386179
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.10999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.98000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]