[
  {
    "molid": "mol14976",
    "smiles": "CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
        "std_free_energy": -7.173703193664551,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=[OH+])Nc1c(C)n(C)n(-c2ccccc2)c1=O",
        "std_free_energy": 8.49691390991211,
        "relative_population": 0.19615151326695182
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=[OH+]",
        "std_free_energy": 7.086390495300293,
        "relative_population": 0.8038484867330483
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.18000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.180000007152557,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]