[
  {
    "molid": "mol9114",
    "smiles": "CN(C)C(=N)NP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)C(=[NH2+])NP(=O)([O-])O",
        "std_free_energy": -12.357378005981445,
        "relative_population": 0.9999960806073798
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=[NH2+])NP(=O)(O)O",
        "std_free_energy": -2.5452184677124023,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN(C)C(=N)NP(=O)([O-])[O-]",
        "std_free_energy": -4.8109965324401855,
        "relative_population": 0.9999473661163937
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CN(C)C(=[N-])NP(=O)([O-])[O-]",
        "std_free_energy": 6.693586349487305,
        "relative_population": 0.4252000193195161
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CN(C)C(=[N-])[N-]P(=O)([O-])O",
        "std_free_energy": 6.756426811218262,
        "relative_population": 0.39930248209802666
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "CN(C)C(=N)[N-]P(=O)([O-])[O-]",
        "std_free_energy": 7.578521251678467,
        "relative_population": 0.17549749858245733
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN(C)C(=[NH2+])NP(=O)([O-])[O-]",
        "std_free_energy": -14.422615051269531,
        "relative_population": 0.9993835048485072
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]