[
  {
    "molid": "mol7007",
    "smiles": "CNc1nc(N)ncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N)ncc1Br",
        "std_free_energy": -6.527658939361572,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(N)[nH+]cc1Br",
        "std_free_energy": -2.0251173973083496,
        "relative_population": 0.16558887913865633
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(N)ncc1Br",
        "std_free_energy": -2.0256736278533936,
        "relative_population": 0.1656810103518749
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N)ncc1Br",
        "std_free_energy": -2.701261281967163,
        "relative_population": 0.32559424841366624
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc([NH3+])ncc1Br",
        "std_free_energy": -2.7537357807159424,
        "relative_population": 0.34313586209580255
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]