[
  {
    "molid": "mol2606",
    "smiles": "CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21",
        "std_free_energy": -4.983891010284424,
        "relative_population": 0.3393774907008245
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)[O-])cn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc21",
        "std_free_energy": -5.637484073638916,
        "relative_population": 0.6524314610200362
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c21",
        "std_free_energy": 2.854881763458252,
        "relative_population": 0.30861397334245033
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc21",
        "std_free_energy": 2.048283576965332,
        "relative_population": 0.691379865132858
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]