[
  {
    "molid": "mol16708",
    "smiles": "CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)c[nH+]1",
        "std_free_energy": -8.078825950622559,
        "relative_population": 0.6500253971815253
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)cn1",
        "std_free_energy": -7.357598781585693,
        "relative_population": 0.3160132887397067
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c[nH+]1",
        "std_free_energy": -1.4389128684997559,
        "relative_population": 0.6027025455581322
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1",
        "std_free_energy": -0.9764783382415771,
        "relative_population": 0.379551105763547
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]