[
  {
    "molid": "mol6629",
    "smiles": "CC(=O)NCCc1nc[nH]c1I",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NCCc1nc[nH]c1I",
        "std_free_energy": -6.495519638061523,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NCCc1[nH+]c[nH]c1I",
        "std_free_energy": -1.9851202964782715,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCCc1nc[n-]c1I",
        "std_free_energy": 4.806610107421875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]