[
  {
    "molid": "mol33016",
    "smiles": "NCCCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.343502044677734,
        "relative_population": 0.18624807570621826
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N[C@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -10.818072319030762,
        "relative_population": 0.8137472383470117
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -14.548766136169434,
        "relative_population": 0.9999381661796967
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -5.043504238128662,
        "relative_population": 0.9999999855529413
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -1.6119256019592285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.1800000667572,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.15000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.16000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]