[
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    "molid": "mol36257",
    "smiles": "CN(C)c1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1",
    "microspecies": [
      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "C[NH+](C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1",
        "std_free_energy": -13.437638282775879,
        "relative_population": 0.31266811003781103
      },
      {
        "id": "-1_15",
        "charge": -1,
        "smiles": "CN(C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1",
        "std_free_energy": -14.202235221862793,
        "relative_population": 0.6716512386788754
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN(C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1",
        "std_free_energy": -16.835994720458984,
        "relative_population": 0.8569973601378779
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1",
        "std_free_energy": -14.638113975524902,
        "relative_population": 0.09515946785455529
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]