[
  {
    "molid": "mol26685",
    "smiles": "Nc1c2ccccc2nc2ccc(C(=O)O)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1c2ccccc2nc2ccc(C(=O)[O-])cc12",
        "std_free_energy": -12.42960262298584,
        "relative_population": 0.36724731387550996
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1c2ccccc2[nH+]c2ccc(C(=O)[O-])cc12",
        "std_free_energy": -12.9736328125,
        "relative_population": 0.6327438566336631
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2ccc(C(=O)O)cc12",
        "std_free_energy": -4.198545932769775,
        "relative_population": 0.49017263777719167
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2ccc(C(=O)O)cc12",
        "std_free_energy": -4.166092872619629,
        "relative_population": 0.47452039105450006
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1c2ccccc2nc2ccc(C(=O)[O-])cc12",
        "std_free_energy": -5.851150035858154,
        "relative_population": 0.9999971365531899
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]