[
  {
    "molid": "mol16786",
    "smiles": "N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)cc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)cc1=N",
        "std_free_energy": -0.6566463708877563,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)cc1=[NH2+]",
        "std_free_energy": -8.010110855102539,
        "relative_population": 0.7208561472773508
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1[nH+]c2c(ccc3ccccc32)cc1=N",
        "std_free_energy": -7.061398506164551,
        "relative_population": 0.2791438527226491
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]