[
  {
    "molid": "mol37506",
    "smiles": "O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1O",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1O",
        "std_free_energy": -5.933601379394531,
        "relative_population": 0.5500043901636033
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1O",
        "std_free_energy": -4.385392189025879,
        "relative_population": 0.1169465590204178
      },
      {
        "id": "-1_21",
        "charge": -1,
        "smiles": "O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-]",
        "std_free_energy": -5.0966901779174805,
        "relative_population": 0.23817722962387022
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O",
        "std_free_energy": -4.6158576011657715,
        "relative_population": 0.05349304373161271
      },
      {
        "id": "-2_21",
        "charge": -2,
        "smiles": "O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1O",
        "std_free_energy": -7.4352569580078125,
        "relative_population": 0.896905924454897
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.33999991416931,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]