[
  {
    "molid": "mol26458",
    "smiles": "NCCC1C=Nc2ccc(O)cc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[C@H]1C=[NH+]c2ccc(O)cc21",
        "std_free_energy": -7.141497611999512,
        "relative_population": 0.08708091287413516
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CC[C@H]1C=Nc2ccc(O)cc21",
        "std_free_energy": -9.490739822387695,
        "relative_population": 0.9124013133604238
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[C@H]1C=[NH+]c2ccc(O)cc21",
        "std_free_energy": -4.574004173278809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]