[
  {
    "molid": "mol29734",
    "smiles": "Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1",
        "std_free_energy": -3.3846817016601562,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(/C(=C/C[NH+]2CCCC2)c2ccccn2)cc1",
        "std_free_energy": -8.66992473602295,
        "relative_population": 0.9789200006066917
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(/C(=C/C[NH+]2CCCC2)c2cccc[nH+]2)cc1",
        "std_free_energy": -0.5625882148742676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]