[
  {
    "molid": "mol20135",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -4.717206954956055,
        "relative_population": 0.46737361256095244
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CC[NH+](C)CC4)cc3C2)c([O-])cc1O",
        "std_free_energy": -4.513726711273193,
        "relative_population": 0.38132373825341864
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -3.1225478649139404,
        "relative_population": 0.09486642738338234
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c([O-])cc1O",
        "std_free_energy": 1.5738468170166016,
        "relative_population": 0.5942558522176538
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": 2.0145158767700195,
        "relative_population": 0.38246643374920086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]