[
  {
    "molid": "mol11154",
    "smiles": "CN(Cc1ccccc1)C(=N)NP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(Cc1ccccc1)C(=[NH2+])NP(=O)([O-])O",
        "std_free_energy": -12.443246841430664,
        "relative_population": 0.9999918115059846
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)C(=[NH2+])NP(=O)(O)O",
        "std_free_energy": -3.6918818950653076,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(Cc1ccccc1)C(=N)NP(=O)([O-])[O-]",
        "std_free_energy": -4.49989652633667,
        "relative_population": 0.9998912316270256
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CN(Cc1ccccc1)C(=[N-])[N-]P(=O)([O-])O",
        "std_free_energy": 6.608628273010254,
        "relative_population": 0.16872767037382047
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CN(Cc1ccccc1)C(=N)[N-]P(=O)([O-])[O-]",
        "std_free_energy": 5.257812023162842,
        "relative_population": 0.6513859001381952
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "CN(Cc1ccccc1)C(=[N-])NP(=O)([O-])[O-]",
        "std_free_energy": 6.544588565826416,
        "relative_population": 0.17988642948798442
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(Cc1ccccc1)C(=[NH2+])NP(=O)([O-])[O-]",
        "std_free_energy": -13.998970031738281,
        "relative_population": 0.9990029892589196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]