[
  {
    "molid": "mol20049",
    "smiles": "CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4c(F)c(=O)ccc4c3oc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc4c(F)c(=O)ccc4c3oc2c1",
        "std_free_energy": -2.1912009716033936,
        "relative_population": 0.14896070988971705
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3ccc4c(F)c(=O)ccc4c3oc2c1",
        "std_free_energy": -3.8217601776123047,
        "relative_population": 0.7607020715128693
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4c(F)c(=O)ccc4c3oc2c1",
        "std_free_energy": -1.6910679340362549,
        "relative_population": 0.0903372185974136
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4c(F)c(=O)ccc4c3oc2c1",
        "std_free_energy": 6.041755199432373,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]