[
  {
    "molid": "mol38252",
    "smiles": "O=C(NCCN(CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCCN(CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O",
        "std_free_energy": -5.843033790588379,
        "relative_population": 0.8927030731946684
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(NCC[NH+](CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1[O-]",
        "std_free_energy": -3.724379777908325,
        "relative_population": 0.10729692680533173
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCC[NH+](CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O",
        "std_free_energy": -6.95456075668335,
        "relative_population": 0.9999426368073632
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]