[
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    "molid": "mol37956",
    "smiles": "COc1cc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC",
        "std_free_energy": -7.808979511260986,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC",
        "std_free_energy": -14.454924583435059,
        "relative_population": 0.4673404519217895
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC",
        "std_free_energy": -14.580155372619629,
        "relative_population": 0.5296883423858615
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC",
        "std_free_energy": -12.30608081817627,
        "relative_population": 0.9063838880806365
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]