[
  {
    "molid": "mol30267",
    "smiles": "NC(=O)C1COC(c2ccccc2)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@H]1COC(c2ccccc2)=N1",
        "std_free_energy": -6.8729400634765625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[OH+])[C@H]1COC(c2ccccc2)=N1",
        "std_free_energy": 2.229715585708618,
        "relative_population": 0.23403977863359407
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)[C@H]1COC(c2ccccc2)=[NH+]1",
        "std_free_energy": 1.0440764427185059,
        "relative_population": 0.765960221366406
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]