[
  {
    "molid": "mol29534",
    "smiles": "O=C(O)CNCP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[NH2+]CP(=O)([O-])O",
        "std_free_energy": -4.144592761993408,
        "relative_population": 0.18508052894063895
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]CP(=O)(O)O",
        "std_free_energy": -5.610965251922607,
        "relative_population": 0.8020440342169277
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CNCP(O)(O)=[OH+]",
        "std_free_energy": 7.423244953155518,
        "relative_population": 0.07452942879723815
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)C[NH2+]CP(=O)(O)O",
        "std_free_energy": 4.9432196617126465,
        "relative_population": 0.8899981252311735
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH2+]CP(=O)([O-])O",
        "std_free_energy": -12.952754974365234,
        "relative_population": 0.953761904202642
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])CNCP(=O)([O-])[O-]",
        "std_free_energy": -8.652983665466309,
        "relative_population": 0.9999942204943703
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])C[NH2+]CP(=O)([O-])[O-]",
        "std_free_energy": -14.884622573852539,
        "relative_population": 0.9886801976014529
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.98,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]