[
  {
    "molid": "mol31579",
    "smiles": "CCCCNC(C)(C)/C(C)=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNC(C)(C)/C(C)=N/O",
        "std_free_energy": -4.17134428024292,
        "relative_population": 0.7043257511076568
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCC[NH2+]C(C)(C)/C(C)=N/[O-]",
        "std_free_energy": -3.303361654281616,
        "relative_population": 0.29567424889234306
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[NH2+]C(C)(C)/C(C)=N/O",
        "std_free_energy": -9.535868644714355,
        "relative_population": 0.9981827795930384
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]