[
  {
    "molid": "mol20027",
    "smiles": "CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1",
        "std_free_energy": -5.740644454956055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)[nH+]2)cc1",
        "std_free_energy": -5.055713176727295,
        "relative_population": 0.8583018672432235
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc([NH3+])n2)cc1",
        "std_free_energy": -3.2544562816619873,
        "relative_population": 0.1416981327567765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]