[
  {
    "molid": "mol32192",
    "smiles": "NC(Cc1snc(O)c1Br)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1snc(O)c1Br)C(=O)[O-]",
        "std_free_energy": -7.941334247589111,
        "relative_population": 0.9922463570399452
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1snc(O)c1Br)C(=O)O",
        "std_free_energy": -0.2512817978858948,
        "relative_population": 0.9891734502993975
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@H](Cc1snc([O-])c1Br)C(=O)[O-]",
        "std_free_energy": -8.905658721923828,
        "relative_population": 0.8296459856905779
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](Cc1snc(O)c1Br)C(=O)[O-]",
        "std_free_energy": -7.278038024902344,
        "relative_population": 0.1629394060253713
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1snc([O-])c1Br)C(=O)[O-]",
        "std_free_energy": -2.9296727180480957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.77,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]