[
  {
    "molid": "mol30048",
    "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
        "std_free_energy": -4.8533935546875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCC1=NC2(CCCC2)C(=[OH+])N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
        "std_free_energy": 4.407344818115234,
        "relative_population": 0.08277045202335527
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1",
        "std_free_energy": 3.4153828620910645,
        "relative_population": 0.2231921576927085
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCC1=[NH+]C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
        "std_free_energy": 2.3485875129699707,
        "relative_population": 0.6486079449786268
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]