[
  {
    "molid": "mol25549",
    "smiles": "CCOc1nc(OCC)n(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1nn(-c2ccccc2)c(OCC)[nH+]1",
        "std_free_energy": 7.18320369720459,
        "relative_population": 0.368151208659516
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1nc(OCC)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 6.643047332763672,
        "relative_population": 0.631848791340484
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOc1[nH+]c(OCC)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 20.62439727783203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]