[
  {
    "molid": "mol30932",
    "smiles": "CCCN(CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC[NH+](CCC)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -5.14493465423584,
        "relative_population": 0.36108099681706674
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCN(CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1",
        "std_free_energy": -4.632450103759766,
        "relative_population": 0.21628949189195418
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCCN(CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -5.28973388671875,
        "relative_population": 0.417340123640394
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1",
        "std_free_energy": 2.9515480995178223,
        "relative_population": 0.43671658302224475
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1",
        "std_free_energy": 3.2755308151245117,
        "relative_population": 0.3158608339378388
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCCN(CCC)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1",
        "std_free_energy": 3.761093854904175,
        "relative_population": 0.19436516389010397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]