[
  {
    "molid": "mol24478",
    "smiles": "CCCNCc1cccc(CNCCC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNCc1cccc(CNCCC)n1",
        "std_free_energy": -0.22969357669353485,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNCc1cccc(CNCCC)[nH+]1",
        "std_free_energy": -5.301251411437988,
        "relative_population": 0.07879232294665076
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCNCc1cccc(C[NH2+]CCC)n1",
        "std_free_energy": -7.7601213455200195,
        "relative_population": 0.9212076770533493
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC[NH2+]Cc1cccc(C[NH2+]CCC)n1",
        "std_free_energy": -13.667985916137695,
        "relative_population": 0.9998976717540634
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]