[
  {
    "molid": "mol4128",
    "smiles": "Nc1ncnc(N)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc(N)c1Br",
        "std_free_energy": -7.009488105773926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c(N)c1Br",
        "std_free_energy": -0.8224307298660278,
        "relative_population": 0.41781797633746925
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc([NH3+])c1Br",
        "std_free_energy": -1.1541680097579956,
        "relative_population": 0.5821820236625308
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]