[
  {
    "molid": "mol5444",
    "smiles": "O=P(O)(O)CCCNc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=P([O-])(O)CCC[NH2+]c1ccccc1",
        "std_free_energy": -5.828172206878662,
        "relative_population": 0.9827077057749198
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=P(O)(O)CCC[NH2+]c1ccccc1",
        "std_free_energy": 3.048175096511841,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])([O-])CCC[NH2+]c1ccccc1",
        "std_free_energy": -9.23857593536377,
        "relative_population": 0.14945620104692564
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])(O)CCCNc1ccccc1",
        "std_free_energy": -10.977448463439941,
        "relative_population": 0.8505437989530744
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])CCCNc1ccccc1",
        "std_free_energy": -8.77252197265625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.17000007629395,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.17,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]