[
  {
    "molid": "mol31389",
    "smiles": "CNCC(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCC(=O)NO",
        "std_free_energy": -4.716734886169434,
        "relative_population": 0.78019858555225
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]CC(=O)N[O-]",
        "std_free_energy": -3.449910879135132,
        "relative_population": 0.21980141444774995
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]CC(=O)NO",
        "std_free_energy": -7.832772254943848,
        "relative_population": 0.9997944165457566
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNCC(=O)[N-]O",
        "std_free_energy": 3.3064382076263428,
        "relative_population": 0.2942680972787761
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNCC(=O)N[O-]",
        "std_free_energy": 2.4316940307617188,
        "relative_population": 0.7057319027212239
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]