[
  {
    "molid": "mol33108",
    "smiles": "CN(C)c1ccc([PH](=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc([P@H](=O)O)cc1",
        "std_free_energy": -3.6190431118011475,
        "relative_population": 0.07234900368754885
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc([P@H](=O)[O-])cc1",
        "std_free_energy": -6.170197010040283,
        "relative_population": 0.9276509963124511
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc([P@@H](O)=[OH+])cc1",
        "std_free_energy": 4.622103214263916,
        "relative_population": 0.3898602189092905
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc([P@H](=O)O)cc1",
        "std_free_energy": 4.174203395843506,
        "relative_population": 0.6101397810907094
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc([P@H](=O)[O-])cc1",
        "std_free_energy": -12.736348152160645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]