[
  {
    "molid": "mol19129",
    "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCCC3)cc2n1CCO",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(CCCCN3CCCC3)cc2n1CCO",
        "std_free_energy": 4.042979717254639,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1[N-]C(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCCC3)cc2n1CC[O-]",
        "std_free_energy": 12.604034423828125,
        "relative_population": 0.1880467183062858
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[N-]C(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(CCCCN3CCCC3)cc2n1CCO",
        "std_free_energy": 13.799147605895996,
        "relative_population": 0.05691604296228461
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(CCCCN3CCCC3)cc2n1CC[O-]",
        "std_free_energy": 11.213957786560059,
        "relative_population": 0.7550372387314297
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]