[
  {
    "molid": "mol2836",
    "smiles": "CNc1nc2ccccc2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc2ccccc2n(C)c1=O",
        "std_free_energy": -7.554831027984619,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc2ccccc2n(C)c1=O",
        "std_free_energy": 1.8043568134307861,
        "relative_population": 0.4283213156153086
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c2ccccc2n(C)c1=O",
        "std_free_energy": 1.515653371810913,
        "relative_population": 0.5716786843846914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]