[
  {
    "molid": "mol15026",
    "smiles": "Cn1nc(-c2ccccc2)ccc1=NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc(-c2ccccc2)ccc1=NCCN1CCOCC1",
        "std_free_energy": -0.9703340530395508,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc(-c2ccccc2)ccc1=[NH+]CCN1CCOCC1",
        "std_free_energy": -9.748806953430176,
        "relative_population": 0.7086424199643325
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1[nH+]c(-c2ccccc2)ccc1=NCCN1CCOCC1",
        "std_free_energy": -8.738646507263184,
        "relative_population": 0.25805961108326186
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]