[
  {
    "molid": "mol15740",
    "smiles": "CN(C)CCc1c[nH]c2cccc(O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCc1c[nH]c2cccc(O)c12",
        "std_free_energy": -3.5760085582733154,
        "relative_population": 0.4574451687456374
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CCc1c[nH]c2cccc([O-])c12",
        "std_free_energy": -3.746640682220459,
        "relative_population": 0.5425548312543627
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCc1c[nH]c2cccc(O)c12",
        "std_free_energy": -9.586983680725098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.47000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]