[
  {
    "molid": "mol9835",
    "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": -3.763620376586914,
        "relative_population": 0.8311693078174376
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NCCCC[C@H](N)C(=O)NO",
        "std_free_energy": -1.8357127904891968,
        "relative_population": 0.12089542646820407
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCC[C@H]([NH3+])C(=O)NO",
        "std_free_energy": -7.314723491668701,
        "relative_population": 0.07330250053321213
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[C@@H](CCCC[NH3+])C(=O)NO",
        "std_free_energy": -9.840455055236816,
        "relative_population": 0.9162839315321489
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)NO",
        "std_free_energy": -10.935701370239258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.10999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.98000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]