[
  {
    "molid": "mol29578",
    "smiles": "COC(=O)Nc1nc2cc(C)ccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)Nc1nc2cc(C)ccc2[nH]1",
        "std_free_energy": -6.93287467956543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Nc1[nH]c2ccc(C)cc2[nH+]1",
        "std_free_energy": 0.7086955308914185,
        "relative_population": 0.9910036596733784
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]