[
  {
    "molid": "mol20137",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -5.215496063232422,
        "relative_population": 0.6354248919201598
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -3.9497225284576416,
        "relative_population": 0.17920320071072618
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CC[NH+](C)CC4)cc3C2)c([O-])cc1O",
        "std_free_energy": -3.9835662841796875,
        "relative_population": 0.185371907369114
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CC[NH+](C)CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -5.901266098022461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]