[
  {
    "molid": "mol20134",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CC[NH2+]CC4)cc3C2)c([O-])cc1[O-]",
        "std_free_energy": 4.476494789123535,
        "relative_population": 0.11276629648136298
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": 3.23815655708313,
        "relative_population": 0.3890297179266925
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c([O-])cc1O",
        "std_free_energy": 2.9930686950683594,
        "relative_population": 0.4970763313025982
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c([O-])cc1[O-]",
        "std_free_energy": 14.425797462463379,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]