[
  {
    "molid": "mol13940",
    "smiles": "CCN(CC)Cc1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)Cc1ccccc1O",
        "std_free_energy": -2.6904187202453613,
        "relative_population": 0.1932714353759162
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1ccccc1[O-]",
        "std_free_energy": -4.11931037902832,
        "relative_population": 0.8067285646240838
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1ccccc1O",
        "std_free_energy": -9.038650512695312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8100004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.1999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.3999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.2700004577637,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.4200000762939,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]