[
  {
    "molid": "mol8018",
    "smiles": "Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12",
        "std_free_energy": -6.216646194458008,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)cnc2nc(N)nc([NH3+])c12",
        "std_free_energy": -2.833319902420044,
        "relative_population": 0.12853808248037094
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)cnc2nc(N)[nH+]c(N)c12",
        "std_free_energy": -3.0132579803466797,
        "relative_population": 0.1538784953973847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)cnc2[nH+]c(N)nc(N)c12",
        "std_free_energy": -4.115084171295166,
        "relative_population": 0.463121524245346
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)c[nH+]c2nc(N)nc(N)c12",
        "std_free_energy": -2.7880167961120605,
        "relative_population": 0.12284484248057187
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)cnc2nc([NH3+])nc(N)c12",
        "std_free_energy": -2.8569912910461426,
        "relative_population": 0.13161705539632648
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]