[
  {
    "molid": "mol21409",
    "smiles": "O=P1(O)NCCCO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[P@@]1(O)NCCCO1",
        "std_free_energy": -2.3238601684570312,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[P@@]1([O-])NCCCO1",
        "std_free_energy": -11.813701629638672,
        "relative_population": 0.9999996618009207
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]