[
  {
    "molid": "mol32188",
    "smiles": "NC(Cc1onc(O)c1Br)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1onc(O)c1Br)C(=O)[O-]",
        "std_free_energy": -7.449618816375732,
        "relative_population": 0.9730802878640473
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1onc(O)c1Br)C(=O)O",
        "std_free_energy": 0.49671679735183716,
        "relative_population": 0.9023343910547229
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1onc(O)c1Br)C(=O)[O-]",
        "std_free_energy": -6.910372734069824,
        "relative_population": 0.06331249539127487
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1onc([O-])c1Br)C(=O)[O-]",
        "std_free_energy": -9.5889253616333,
        "relative_population": 0.9220830881347519
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1onc([O-])c1Br)C(=O)[O-]",
        "std_free_energy": -4.660289764404297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]