[
  {
    "molid": "mol7250",
    "smiles": "Nc1ncc(Br)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Br)c(N)n1",
        "std_free_energy": -6.54941463470459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(Br)c(N)[nH+]1",
        "std_free_energy": -2.168504476547241,
        "relative_population": 0.21550845390967924
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Br)c[nH+]1",
        "std_free_energy": -1.7358431816101074,
        "relative_population": 0.13981761777169732
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Br",
        "std_free_energy": -2.733255624771118,
        "relative_population": 0.3790815245398108
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc(Br)c([NH3+])n1",
        "std_free_energy": -2.377467155456543,
        "relative_population": 0.2655924037788126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.57999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]