[
  {
    "molid": "mol20131",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CC[NH+](C)CC4)cc3C2)c([O-])cc1O",
        "std_free_energy": -4.617600917816162,
        "relative_population": 0.19094825765129558
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -4.6153883934021,
        "relative_population": 0.19052624699601275
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -4.8164381980896,
        "relative_population": 0.2329537111577243
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      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCN(C)CC4)cc3C2)c([O-])cc1O",
        "std_free_energy": -4.541689872741699,
        "relative_population": 0.17698968320935102
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCN(C)CC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -4.705929756164551,
        "relative_population": 0.2085818076981167
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCN(C)CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -7.187501430511475,
        "relative_population": 0.46835496472703264
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CC[NH+](C)CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -7.312826633453369,
        "relative_population": 0.5308883221412599
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]