[
  {
    "molid": "mol2970",
    "smiles": "Nc1nccc(N2CCc3ccc(Br)cc32)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nccc(N2CCc3ccc(Br)cc32)n1",
        "std_free_energy": -5.492383003234863,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N2CCc3ccc(Br)cc32)cc[nH+]1",
        "std_free_energy": -4.466574668884277,
        "relative_population": 0.15472992281155473
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nccc([NH+]2CCc3ccc(Br)cc32)n1",
        "std_free_energy": -5.001596450805664,
        "relative_population": 0.2641990894298409
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nccc(N2CCc3ccc(Br)cc32)[nH+]1",
        "std_free_energy": -4.078006744384766,
        "relative_population": 0.10491109100668508
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nccc(N2CCc3ccc(Br)cc32)n1",
        "std_free_energy": -5.590647220611572,
        "relative_population": 0.4761598967519194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]