[
  {
    "molid": "mol15872",
    "smiles": "NCC(=O)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(=O)CN",
        "std_free_energy": -3.2018094062805176,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC(=O)C[NH3+]",
        "std_free_energy": -7.153544902801514,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3199997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]