[
  {
    "molid": "SAMPL8-21",
    "smiles": "COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1O",
        "std_free_energy": -6.60447883605957,
        "relative_population": 0.996519077319876
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(Cc2c(OC)nc(N)[nH+]c2N)cc(OC)c1O",
        "std_free_energy": -2.062304735183716,
        "relative_population": 0.34871930745490803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(Cc2c(N)nc([NH3+])nc2OC)cc(OC)c1O",
        "std_free_energy": -1.7115001678466797,
        "relative_population": 0.2455407090899057
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cc(Cc2c(N)nc(N)[nH+]c2OC)cc(OC)c1O",
        "std_free_energy": -1.2528467178344727,
        "relative_population": 0.15521469764959442
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "COc1cc(Cc2c([NH3+])nc(N)nc2OC)cc(OC)c1O",
        "std_free_energy": -1.7314457893371582,
        "relative_population": 0.25048733894614067
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]