[
  {
    "molid": "mol13291",
    "smiles": "CCN(CC)Cc1cc(Br)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)Cc1cc(Br)ccc1O",
        "std_free_energy": -3.020488739013672,
        "relative_population": 0.1224354732451924
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cc(Br)ccc1[O-]",
        "std_free_energy": -4.990055084228516,
        "relative_population": 0.8775645267548076
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(Br)ccc1O",
        "std_free_energy": -8.022697448730469,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc(Br)ccc1[O-]",
        "std_free_energy": 4.590388298034668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.7200002670288,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.77999973297119,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]