[
  {
    "molid": "mol30092",
    "smiles": "COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c(O)c23)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c(O)c23)c1",
        "std_free_energy": -4.9516401290893555,
        "relative_population": 0.3320628760985705
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CC[NH+](C)CC4)c(OC)c([O-])c23)c1",
        "std_free_energy": -5.18165397644043,
        "relative_population": 0.4179401264784614
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "COc1ccc(Cl)c(Nc2ncnc3cc(OC[NH+]4CCN(C)CC4)c(OC)c([O-])c23)c1",
        "std_free_energy": -4.5299601554870605,
        "relative_population": 0.21781462635420004
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1",
        "std_free_energy": 0.042860642075538635,
        "relative_population": 0.9855337338153168
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]