[
  {
    "molid": "mol28110",
    "smiles": "COc1ccc(N=C(N(C)C)N(C)C)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(N=C(N(C)C)N(C)C)c(OC)c1",
        "std_free_energy": -0.6167554259300232,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([NH+]=C(N(C)C)N(C)C)c(OC)c1",
        "std_free_energy": -9.961858749389648,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]