[
  {
    "molid": "SAMPL8-17",
    "smiles": "Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1",
        "std_free_energy": -5.578347206115723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]c2ccc(Br)cc2n1CC1(CO)CCOCC1",
        "std_free_energy": -5.3948655128479,
        "relative_population": 0.8367449793951071
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc2ccc(Br)cc2n1CC1(CO)CCOCC1",
        "std_free_energy": -3.760659694671631,
        "relative_population": 0.16325502060489291
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]