[
  {
    "molid": "SAMPL8-14",
    "smiles": "Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O.Cl",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O.Cl",
        "std_free_energy": -5.456686496734619,
        "relative_population": 0.9794819625269984
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(Cc2cnc(N)nc2[NH3+])cc(C(C)(C)C)c1O.Cl",
        "std_free_energy": -4.283684730529785,
        "relative_population": 0.44989354984760077
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(Cc2c[nH+]c(N)nc2N)cc(C(C)(C)C)c1O.Cl",
        "std_free_energy": -3.1360890865325928,
        "relative_population": 0.1427957596146332
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(Cc2cnc(N)[nH+]c2N)cc(C(C)(C)C)c1O.Cl",
        "std_free_energy": -3.7056479454040527,
        "relative_population": 0.2523896727841038
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1cc(Cc2cnc([NH3+])nc2N)cc(C(C)(C)C)c1O.Cl",
        "std_free_energy": -3.2175698280334473,
        "relative_population": 0.15491802350351086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]