[
  {
    "molid": "mol12829",
    "smiles": "N#CC1C(=O)Cc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C[C@H]1C(=O)Cc2ccccc21",
        "std_free_energy": -2.348989486694336,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#C[C@H]1C(=O)[CH-]c2ccccc21",
        "std_free_energy": -5.330683708190918,
        "relative_population": 0.5921035679543477
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#C[C-]1C(=O)Cc2ccccc21",
        "std_free_energy": -4.958015441894531,
        "relative_population": 0.4078964320456523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]