[
  {
    "molid": "mol29584",
    "smiles": "Nc1cc(N2CCCCC2)nc(N)[n+]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]",
        "std_free_energy": -7.501396179199219,
        "relative_population": 0.999999892956297
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH+]2CCCCC2)nc(N)[n+]1[O-]",
        "std_free_energy": -1.4180054664611816,
        "relative_population": 0.44348323549682156
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(N2CCCCC2)nc(N)[n+]1O",
        "std_free_energy": -1.5038567781448364,
        "relative_population": 0.48323897920941833
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]