[
  {
    "molid": "mol28942",
    "smiles": "CNc1cccc(P(=O)(O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]c1cccc(P(=O)([O-])O)c1",
        "std_free_energy": -6.313151836395264,
        "relative_population": 0.9910943019611157
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cccc(P(=O)(O)O)c1",
        "std_free_energy": 4.499621391296387,
        "relative_population": 0.6558351586078589
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cccc(P(O)(O)=[OH+])c1",
        "std_free_energy": 5.144410133361816,
        "relative_population": 0.344164841392141
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNc1cccc(P(=O)([O-])O)c1",
        "std_free_energy": -12.282395362854004,
        "relative_population": 0.9881871523195053
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CNc1cccc(P(=O)([O-])[O-])c1",
        "std_free_energy": -10.884408950805664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.10000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]