[
  {
    "molid": "mol18557",
    "smiles": "CCC(C)C1(CC)C(=O)NC(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O",
        "std_free_energy": -6.703429222106934,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=[OH+]",
        "std_free_energy": 11.674166679382324,
        "relative_population": 0.9787683491931968
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@H](C)C1(CC)C(=O)NC(=[OH+])NC1=[OH+]",
        "std_free_energy": 21.40245819091797,
        "relative_population": 0.5013246505263245
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[C@H](C)C1(CC)C(=[OH+])NC(=O)NC1=[OH+]",
        "std_free_energy": 21.407756805419922,
        "relative_population": 0.49867534947367537
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O",
        "std_free_energy": -3.492305040359497,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.6199998855591,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]