[
  {
    "molid": "mol7129",
    "smiles": "c1ccc(CN=c2ncccn2Cc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN=c2ncccn2Cc2ccccc2)cc1",
        "std_free_energy": -1.1053721904754639,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C[NH+]=c2ncccn2Cc2ccccc2)cc1",
        "std_free_energy": -8.786606788635254,
        "relative_population": 0.7318983271213835
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CN=c2[nH+]cccn2Cc2ccccc2)cc1",
        "std_free_energy": -7.782331466674805,
        "relative_population": 0.2681016728786166
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]