[
  {
    "molid": "mol30142",
    "smiles": "CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1nc2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -7.4758076667785645,
        "relative_population": 0.2080619240994489
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -8.805276870727539,
        "relative_population": 0.7862737005620504
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1",
        "std_free_energy": -0.4141165316104889,
        "relative_population": 0.06453890551607609
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1[nH+]c2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -3.035581350326538,
        "relative_population": 0.8877880632273702
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]