[
  {
    "molid": "mol29948",
    "smiles": "CCCN(CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1",
        "std_free_energy": -5.7226457595825195,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC[NH+](CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1",
        "std_free_energy": 0.9412701725959778,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]