[
  {
    "molid": "mol13284",
    "smiles": "CCN(CC)Cc1cccc(C)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cccc(C)c1[O-]",
        "std_free_energy": -4.5979533195495605,
        "relative_population": 0.9046322919443714
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)Cc1cccc(C)c1O",
        "std_free_energy": -2.3481647968292236,
        "relative_population": 0.09536770805562862
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cccc(C)c1O",
        "std_free_energy": -8.71151351928711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.8999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.9399995803833,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]