[
  {
    "molid": "SM21",
    "smiles": "Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1",
        "std_free_energy": -6.871420860290527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1c[nH+]c(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1",
        "std_free_energy": 0.6601704359054565,
        "relative_population": 0.22084998314880325
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Fc1cnc([NH2+]c2cccc(Br)c2)nc1Nc1cccc(Br)c1",
        "std_free_energy": 0.06441406905651093,
        "relative_population": 0.40071082343297115
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Fc1cnc(Nc2cccc(Br)c2)nc1[NH2+]c1cccc(Br)c1",
        "std_free_energy": 0.7042151689529419,
        "relative_population": 0.2113338115652275
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Fc1cnc(Nc2cccc(Br)c2)[nH+]c1Nc1cccc(Br)c1",
        "std_free_energy": 0.9390294551849365,
        "relative_population": 0.16710538185299809
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]