[
  {
    "molid": "mol4594",
    "smiles": "COc1nncc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nncc2ccccc12",
        "std_free_energy": -7.090934753417969,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1n[nH+]cc2ccccc12",
        "std_free_energy": 2.2939200401306152,
        "relative_population": 0.6348301665794741
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]ncc2ccccc12",
        "std_free_energy": 2.8469150066375732,
        "relative_population": 0.36516983342052584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]