[
  {
    "molid": "mol9832",
    "smiles": "NC(N)=NCCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(N)=[NH+]CCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -12.477015495300293,
        "relative_population": 0.9080779270942195
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC(N)=NCCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -10.18661880493164,
        "relative_population": 0.09192136720991582
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -15.094380378723145,
        "relative_population": 0.9998489827095466
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -4.3167572021484375,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[NH-]C(N)=NCCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": 10.012971878051758,
        "relative_population": 0.9918108508591849
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(N)=NCCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -1.3375060558319092,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.17000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.02999997138977,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.82000005245209,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]