[
  {
    "molid": "mol8445",
    "smiles": "N[C@@H](Cc1c[nH]nn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1c[nH]nn1)C(=O)[O-]",
        "std_free_energy": -11.394722938537598,
        "relative_population": 0.9895817908711853
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1c[nH]nn1)C(=O)O",
        "std_free_energy": -1.4688701629638672,
        "relative_population": 0.9459854570159777
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1c[nH][nH+][nH+]1)C(=O)[O-]",
        "std_free_energy": 11.688358306884766,
        "relative_population": 0.10075499800431015
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1c[nH]n[nH+]1)C(=O)O",
        "std_free_energy": 9.719745635986328,
        "relative_population": 0.721479870621349
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "N[C@@H](Cc1c[nH][nH+][nH+]1)C(=O)O",
        "std_free_energy": 11.694379806518555,
        "relative_population": 0.10015012477034961
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+][C@@H](Cc1c[nH][nH+]n1)C(=O)O",
        "std_free_energy": 11.949289321899414,
        "relative_population": 0.07761500660399125
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1c[nH]nn1)C(=O)[O-]",
        "std_free_energy": -7.699285984039307,
        "relative_population": 0.9997102653607547
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]