[
  {
    "molid": "mol16794",
    "smiles": "N=c1n(CCCCCCCCCCCCn2c(=N)n(Cc3ccccc3)c3ccccc32)c2ccccc2n1Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=c1n(CCCCCCCCCCCCn2c(=N)n(Cc3ccccc3)c3ccccc32)c2ccccc2n1Cc1ccccc1",
        "std_free_energy": -0.9089186787605286,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=c1n(CCCCCCCCCCCCn2c(=[NH2+])n(Cc3ccccc3)c3ccccc32)c2ccccc2n1Cc1ccccc1",
        "std_free_energy": -8.105257987976074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]