[
  {
    "molid": "SAMPL8-9",
    "smiles": "Nc1nc2ccc(Br)cc2n1CC1(O)CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2ccc(Br)cc2n1CC1(O)CCCCC1",
        "std_free_energy": -5.791994094848633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc2ccc(Br)cc2n1CC1(O)CCCCC1",
        "std_free_energy": -4.131319046020508,
        "relative_population": 0.21690016486384142
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c2ccc(Br)cc2n1CC1(O)CCCCC1",
        "std_free_energy": -5.415142059326172,
        "relative_population": 0.7830998351361586
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]