[
  {
    "molid": "SM06",
    "smiles": "O=C(Nc1cccc2cccnc12)c1cncc(Br)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccc2cccnc12)c1cncc(Br)c1",
        "std_free_energy": -7.163703441619873,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc2ccc[nH+]c12)c1cncc(Br)c1",
        "std_free_energy": 0.23980607092380524,
        "relative_population": 0.6157715611250721
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc2cccnc12)c1c[nH+]cc(Br)c1",
        "std_free_energy": 0.7114448547363281,
        "relative_population": 0.38422843887492786
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "SAMPL6"
      },
      {
        "pka_value": 3.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]