[
  {
    "molid": "mol5314",
    "smiles": "CN(C)c1ccc(P(=O)(O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc(P(=O)([O-])O)cc1",
        "std_free_energy": -5.9246296882629395,
        "relative_population": 0.9483424582832374
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1ccc(P(=O)(O)O)cc1",
        "std_free_energy": -3.01455020904541,
        "relative_population": 0.051657541716762685
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(P(=O)(O)O)cc1",
        "std_free_energy": 5.0091657638549805,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)c1ccc(P(=O)([O-])O)cc1",
        "std_free_energy": -13.187710762023926,
        "relative_population": 0.9891115008759025
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(C)c1ccc(P(=O)([O-])[O-])cc1",
        "std_free_energy": -11.675254821777344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.39,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.34999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]