[
  {
    "molid": "mol36334",
    "smiles": "O=C(O)[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1cccc[nH+]1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1",
        "std_free_energy": -10.409852027893066,
        "relative_population": 0.0673301957193147
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](Cc1c[nH]cn1)N(CC[NH+](Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1",
        "std_free_energy": -12.787147521972656,
        "relative_population": 0.7255313648952191
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])Cc1ccccn1",
        "std_free_energy": -11.49992847442627,
        "relative_population": 0.2002737650783939
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1",
        "std_free_energy": -8.181380271911621,
        "relative_population": 0.9999999710331313
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36999988555908,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]