[
  {
    "molid": "mol8546",
    "smiles": "NNC(=O)[C@@H](N)Cc1cnc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)[C@@H](N)Cc1cnc[nH]1",
        "std_free_energy": -5.678977966308594,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNC(=O)[C@@H](N)Cc1c[nH+]c[nH]1",
        "std_free_energy": -6.883509159088135,
        "relative_population": 0.34968944375927724
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1",
        "std_free_energy": -7.481529235839844,
        "relative_population": 0.6359153988420216
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1",
        "std_free_energy": -6.9409942626953125,
        "relative_population": 0.995894375381631
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNC(=O)[C@@H](N)Cc1cnc[n-]1",
        "std_free_energy": 10.618836402893066,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.32,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]