[
  {
    "molid": "mol2635",
    "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3nc(C#N)c(C(=O)O)s3)CC2)c(Cl)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]c(C(=O)NC2CC[NH+](c3nc(C#N)c(C(=O)[O-])s3)CC2)c(Cl)c1Cl",
        "std_free_energy": -2.0293216705322266,
        "relative_population": 0.15699271833611034
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3nc(C#N)c(C(=O)O)s3)CC2)c(Cl)c1Cl",
        "std_free_energy": -3.70989990234375,
        "relative_population": 0.8428404335661636
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1[nH]c(C(=O)NC2CCN(c3nc(C#N)c(C(=O)[O-])s3)CC2)c(Cl)c1Cl",
        "std_free_energy": -10.588961601257324,
        "relative_population": 0.9996540865622405
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      }
    ]
  }
]