[
  {
    "molid": "mol38232",
    "smiles": "O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1CC(O)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)CO",
        "std_free_energy": -6.711376667022705,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H]([OH2+])CO",
        "std_free_energy": 1.4373939037322998,
        "relative_population": 0.08704822243540294
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1C[NH+]=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)CO",
        "std_free_energy": -0.7413525581359863,
        "relative_population": 0.7690905461037523
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)C[OH2+]",
        "std_free_energy": 1.5165989398956299,
        "relative_population": 0.08041954227735613
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OC[C@H](O)CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(I)ccc21",
        "std_free_energy": 1.7537349462509155,
        "relative_population": 0.06344168918348864
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]