[
  {
    "molid": "mol15191",
    "smiles": "O=C(O)c1ccc(/N=C/c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(/N=C/c2ccccc2)cc1",
        "std_free_energy": -5.247053146362305,
        "relative_population": 0.7407438022164201
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc(/[NH+]=C/c2ccccc2)cc1",
        "std_free_energy": -4.1972150802612305,
        "relative_population": 0.25925619778357994
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc(/[NH+]=C/c2ccccc2)cc1",
        "std_free_energy": 5.229952812194824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(/N=C/c2ccccc2)cc1",
        "std_free_energy": -10.829713821411133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]