[
  {
    "molid": "mol31899",
    "smiles": "NCCOP(=O)(Oc1ccccc1)Oc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCOP(=O)(Oc1ccccc1)Oc1ccccc1",
        "std_free_energy": -2.964935302734375,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCOP(=O)(Oc1ccccc1)Oc1ccccc1",
        "std_free_energy": -7.246129512786865,
        "relative_population": 0.9995872005186391
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.22000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]