[
  {
    "molid": "mol34331",
    "smiles": "CCCCP(=O)(CCCC)C(O)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCP(=O)(CCCC)[C@H](O)c1ccc(Br)cc1",
        "std_free_energy": -7.36207389831543,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(Br)cc1",
        "std_free_energy": 5.75409460067749,
        "relative_population": 0.18155272850761311
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCP(=O)(CCCC)[C-](O)c1ccc(Br)cc1",
        "std_free_energy": 4.401132583618164,
        "relative_population": 0.7024035832644014
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(Br)cc1",
        "std_free_energy": 6.201673984527588,
        "relative_population": 0.11604368822798536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.3000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.3299999237061,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]