[
  {
    "molid": "mol16711",
    "smiles": "COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc([NH+](C)C)ccc1-c1cc2c(C(=O)[O-])c[nH]c2cc1Cl",
        "std_free_energy": -6.013237953186035,
        "relative_population": 0.48162523935544954
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl",
        "std_free_energy": -5.809103012084961,
        "relative_population": 0.39269426553639974
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1[nH+]c(N(C)C)ccc1-c1cc2c(C(=O)[O-])c[nH]c2cc1Cl",
        "std_free_energy": -4.669814586639404,
        "relative_population": 0.12568049510815074
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc([NH+](C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl",
        "std_free_energy": 0.8788039088249207,
        "relative_population": 0.7185291029198978
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]c(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl",
        "std_free_energy": 1.8188657760620117,
        "relative_population": 0.2806601039133768
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]