[
  {
    "molid": "mol17836",
    "smiles": "Cc1c(NC2=NCCN2)ccc2c1NCCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(NC2=NCCN2)ccc2c1NCCN2",
        "std_free_energy": -0.664810061454773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(NC2=[NH+]CCN2)ccc2c1NCCN2",
        "std_free_energy": -9.765334129333496,
        "relative_population": 0.7806994623759276
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(NC2=NCCN2)ccc2c1NCC[NH2+]2",
        "std_free_energy": -7.5870466232299805,
        "relative_population": 0.08840272176609815
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(NC2=NCCN2)ccc2c1[NH2+]CCN2",
        "std_free_energy": -7.979560852050781,
        "relative_population": 0.13089781585797425
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]