[
  {
    "molid": "mol20051",
    "smiles": "CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3ccc4cc(=O)ccc4c3oc2c1",
        "std_free_energy": -3.915884256362915,
        "relative_population": 0.7833309805964235
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1",
        "std_free_energy": -2.164980173110962,
        "relative_population": 0.13599950305468458
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1",
        "std_free_energy": -1.6426897048950195,
        "relative_population": 0.0806695163488919
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1",
        "std_free_energy": 5.778623104095459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]