[
  {
    "molid": "mol28981",
    "smiles": "O=P(O)(O)Cc1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=P([O-])(O)Cc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -11.365716934204102,
        "relative_population": 0.9998144218010847
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=P(O)(O)Cc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -0.18209660053253174,
        "relative_population": 0.9999951149510519
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=P([O-])([O-])Cc1nc2ccccc2[nH]1",
        "std_free_energy": -15.523204803466797,
        "relative_population": 0.9999999880731403
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=P([O-])([O-])Cc1nc2ccccc2[n-]1",
        "std_free_energy": 3.757467269897461,
        "relative_population": 0.9552651502153428
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])([O-])Cc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -14.422850608825684,
        "relative_population": 0.4827391501294439
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=P([O-])(O)Cc1nc2ccccc2[nH]1",
        "std_free_energy": -14.491921424865723,
        "relative_population": 0.5172608340891452
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 14.65,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.41,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]