[
  {
    "molid": "mol8804",
    "smiles": "NCC(=O)NCC(=O)NNC(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(=O)NCC(=O)NNC(=O)c1ccccc1",
        "std_free_energy": -5.08841609954834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)NCC(=O)NNC(=O)c1ccccc1",
        "std_free_energy": -7.160184860229492,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC(=O)[N-]CC(=O)NNC(=O)c1ccccc1",
        "std_free_energy": 2.473388195037842,
        "relative_population": 0.06866608901118305
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCC(=O)NCC(=O)[N-]NC(=O)c1ccccc1",
        "std_free_energy": 0.7021029591560364,
        "relative_population": 0.40364698784107567
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NCC(=O)NCC(=O)N[N-]C(=O)c1ccccc1",
        "std_free_energy": 0.43414050340652466,
        "relative_population": 0.5276869231477412
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]