[
  {
    "molid": "mol17220",
    "smiles": "COc1ccc2cc3cccc(C(O)=NCCN(C)C)c3nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2cc3cccc(C(O)=NCCN(C)C)c3[nH+]c2c1",
        "std_free_energy": -5.659614086151123,
        "relative_population": 0.057691224226784854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2cc3cccc(C([O-])=NCC[NH+](C)C)c3[nH+]c2c1",
        "std_free_energy": -6.059349060058594,
        "relative_population": 0.08604238663912994
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2cc3cccc(C(O)=NCC[NH+](C)C)c3nc2c1",
        "std_free_energy": -8.318482398986816,
        "relative_population": 0.8238375658540257
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2cc3cccc(C(O)=NCC[NH+](C)C)c3[nH+]c2c1",
        "std_free_energy": -0.4998793601989746,
        "relative_population": 0.3826066495873127
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc2cc3cccc(C(O)=[NH+]CC[NH+](C)C)c3nc2c1",
        "std_free_energy": -0.9782845973968506,
        "relative_population": 0.6173355233353585
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.59000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]