[
  {
    "molid": "mol30146",
    "smiles": "CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
        "std_free_energy": -2.9345133304595947,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCC(COc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
        "std_free_energy": -5.8698201179504395,
        "relative_population": 0.05480318110917303
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1",
        "std_free_energy": -8.63166332244873,
        "relative_population": 0.8674791233292454
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]