[
  {
    "molid": "mol38415",
    "smiles": "NC(=O)c1cc(OCCNCC(O)CON=C(C2CC2)C2CC2)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1O",
        "std_free_energy": -4.007894515991211,
        "relative_population": 0.787287329873075
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC(=O)c1cc(OCC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)ccc1[O-]",
        "std_free_energy": -2.69405198097229,
        "relative_population": 0.21161122396807755
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1[O-]",
        "std_free_energy": 2.2386457920074463,
        "relative_population": 0.8956470810793284
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH-]C(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1O",
        "std_free_energy": 4.405022621154785,
        "relative_population": 0.10263403711807971
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]