[
  {
    "molid": "mol11891",
    "smiles": "CN(C)Cc1cc(C(C)(C)C)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-]",
        "std_free_energy": -3.6243045330047607,
        "relative_population": 0.4161904532695966
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)Cc1cc(C(C)(C)C)ccc1O",
        "std_free_energy": -3.9627363681793213,
        "relative_population": 0.5838095467304034
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1cc(C(C)(C)C)ccc1O",
        "std_free_energy": -9.357416152954102,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)Cc1cc(C(C)(C)C)ccc1[O-]",
        "std_free_energy": 6.237890243530273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.5500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.59000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]