[
  {
    "molid": "SAMPL8-12",
    "smiles": "Cc1ccc(Cc2cnc(N)nc2N2CCOCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(Cc2cnc(N)nc2N2CCOCC2)cc1",
        "std_free_energy": -5.750718116760254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(Cc2cnc(N)nc2[NH+]2CCOCC2)cc1",
        "std_free_energy": -5.602397918701172,
        "relative_population": 0.5145617226736675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(Cc2c[nH+]c(N)nc2N2CCOCC2)cc1",
        "std_free_energy": -4.595947265625,
        "relative_population": 0.1880795217309746
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(Cc2cnc([NH3+])nc2N2CCOCC2)cc1",
        "std_free_energy": -4.836036682128906,
        "relative_population": 0.23911731227156427
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccc(Cc2cnc(N)[nH+]c2N2CCOCC2)cc1",
        "std_free_energy": -3.4236795902252197,
        "relative_population": 0.058241443323793524
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]