[
  {
    "molid": "mol27981",
    "smiles": "c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1",
        "std_free_energy": -4.525912761688232,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C(=NCC[NH+]2CCOCC2)c2ccccc2)cc1",
        "std_free_energy": -5.888903617858887,
        "relative_population": 0.3548348957822384
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C(=[NH+]CCN2CCOCC2)c2ccccc2)cc1",
        "std_free_energy": -6.486757278442383,
        "relative_population": 0.6451651042177616
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C(=[NH+]CC[NH+]2CCOCC2)c2ccccc2)cc1",
        "std_free_energy": 1.5856783390045166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]