[
  {
    "molid": "mol14321",
    "smiles": "CCN(CC)Cc1cc(OC)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)Cc1cc(OC)ccc1O",
        "std_free_energy": -2.8558332920074463,
        "relative_population": 0.3065944034494983
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cc(OC)ccc1[O-]",
        "std_free_energy": -3.6719226837158203,
        "relative_population": 0.6934055965505017
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(OC)ccc1O",
        "std_free_energy": -9.320944786071777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.4899997711182,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.1499996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.4399995803833,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]