[
  {
    "molid": "mol15104",
    "smiles": "CCNC(=CC(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=CC(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1",
        "std_free_energy": -5.160585403442383,
        "relative_population": 0.4551140818030115
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH2+]C(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1",
        "std_free_energy": -4.096278190612793,
        "relative_population": 0.15699923047943543
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCNC(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1cc[nH+]c1",
        "std_free_energy": -5.000750541687012,
        "relative_population": 0.3878866877175531
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNC(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1",
        "std_free_energy": -7.293496608734131,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]