[
  {
    "molid": "mol25516",
    "smiles": "CCOc1nc(O)n(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1nc(O)n(-c2ccccc2)n1",
        "std_free_energy": -5.054014682769775,
        "relative_population": 0.9999962108211277
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1nn(-c2ccccc2)c(O)[nH+]1",
        "std_free_energy": 9.927136421203613,
        "relative_population": 0.5115884855186101
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1nc(O)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 9.973893165588379,
        "relative_population": 0.48821887432470445
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOc1nn(-c2ccccc2)c([OH2+])[nH+]1",
        "std_free_energy": 21.377622604370117,
        "relative_population": 0.2950375504709638
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCOc1[nH+]c(O)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 21.058719635009766,
        "relative_population": 0.4058589182963801
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCOc1nc([OH2+])n(-c2ccccc2)[nH+]1",
        "std_free_energy": 21.363935470581055,
        "relative_population": 0.2991035312326561
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOc1nc([O-])n(-c2ccccc2)n1",
        "std_free_energy": -5.397922515869141,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]