[
  {
    "molid": "mol34632",
    "smiles": "COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
        "std_free_energy": -6.257149696350098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2",
        "std_free_energy": -2.0288474559783936,
        "relative_population": 0.9809510874912156
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2",
        "std_free_energy": 7.543557167053223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.460000038147,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]