[
  {
    "molid": "mol18039",
    "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1F",
        "std_free_energy": -6.911161422729492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)[nH+]cnc23)c1F",
        "std_free_energy": 1.5389814376831055,
        "relative_population": 0.21253153196606367
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)[NH2+]c1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1F",
        "std_free_energy": 2.260658025741577,
        "relative_population": 0.10327690458802821
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)nc[nH+]c23)c1F",
        "std_free_energy": 0.6361245512962341,
        "relative_population": 0.5242387705195511
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c([NH3+])ncnc23)c1F",
        "std_free_energy": 1.823193073272705,
        "relative_population": 0.159952792926357
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]