[
  {
    "molid": "mol7008",
    "smiles": "CNc1ncc(Br)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(Br)c(N)n1",
        "std_free_energy": -6.502308368682861,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(Br)c(N)n1",
        "std_free_energy": -3.250650644302368,
        "relative_population": 0.568486718438113
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc(Br)c(N)[nH+]1",
        "std_free_energy": -1.9714590311050415,
        "relative_population": 0.15818833822972758
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(N)c(Br)c[nH+]1",
        "std_free_energy": -1.6968646049499512,
        "relative_population": 0.1202041937307431
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncc(Br)c([NH3+])n1",
        "std_free_energy": -1.9388995170593262,
        "relative_population": 0.15312074960141617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]