[
  {
    "molid": "mol2968",
    "smiles": "Nc1n[nH]c2cc(Br)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1n[nH]c2cc(Br)ccc12",
        "std_free_energy": -7.168237686157227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1n[nH]c2cc(Br)ccc12",
        "std_free_energy": 1.322892665863037,
        "relative_population": 0.5934176496952385
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+][nH]c2cc(Br)ccc12",
        "std_free_energy": 1.7010046243667603,
        "relative_population": 0.4065823503047616
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]