[
  {
    "molid": "mol26543",
    "smiles": "COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1",
        "std_free_energy": -6.733556270599365,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Nc1[nH]c2ccc(C(=O)c3ccccc3)cc2[nH+]1",
        "std_free_energy": 2.4200706481933594,
        "relative_population": 0.8502065320899664
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=[OH+])Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1",
        "std_free_energy": 4.483809471130371,
        "relative_population": 0.10795780711848921
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[n-]1",
        "std_free_energy": 2.082965612411499,
        "relative_population": 0.09952486798339578
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)[N-]c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1",
        "std_free_energy": -0.11954939365386963,
        "relative_population": 0.9004751320166041
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]