[
  {
    "molid": "mol8845",
    "smiles": "CCOC(=O)c1ccc(NN)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1ccc(NN)cc1",
        "std_free_energy": -5.941040992736816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc([NH2+]N)cc1",
        "std_free_energy": 0.6503317356109619,
        "relative_population": 0.18533761998831055
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(N[NH3+])cc1",
        "std_free_energy": -0.8302628993988037,
        "relative_population": 0.8146623800116893
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]