[
  {
    "molid": "mol16266",
    "smiles": "Nc1ccc(CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "Nc1ccc(C[C@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc1",
        "std_free_energy": -5.034661293029785,
        "relative_population": 1.0
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "Nc1ccc(C[C@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])cc1",
        "std_free_energy": -14.414054870605469,
        "relative_population": 0.49583598306056825
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "Nc1ccc(C[C@H](C(=O)[O-])[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc1",
        "std_free_energy": -14.414860725402832,
        "relative_population": 0.496235715907907
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.16,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "OCHEM"
      }
    ]
  }
]