[
  {
    "molid": "mol35434",
    "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Cl)cc12",
        "std_free_energy": -6.241910457611084,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(Cl)cc12",
        "std_free_energy": -1.8198068141937256,
        "relative_population": 0.25710811584631443
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(Cl)cc12",
        "std_free_energy": -2.7783350944519043,
        "relative_population": 0.6705008436207941
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]