[
  {
    "molid": "mol21122",
    "smiles": "COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O",
        "std_free_energy": -3.977509021759033,
        "relative_population": 0.5395012417759932
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COCCNC(=O)c1nc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]",
        "std_free_energy": -3.817509889602661,
        "relative_population": 0.45973303129517956
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]",
        "std_free_energy": -10.560842514038086,
        "relative_population": 0.9999175747215493
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]