[
  {
    "molid": "mol29870",
    "smiles": "O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1",
        "std_free_energy": -6.023092269897461,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[OH+]=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1",
        "std_free_energy": 1.1815237998962402,
        "relative_population": 0.10674285704907396
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1C[NH+]=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1",
        "std_free_energy": -0.9429279565811157,
        "relative_population": 0.8932571429509261
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]