[
  {
    "molid": "mol9834",
    "smiles": "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
        "std_free_energy": -0.38337060809135437,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O",
        "std_free_energy": -9.48502254486084,
        "relative_population": 0.5350429131549806
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
        "std_free_energy": -9.344620704650879,
        "relative_population": 0.46495708684501935
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "std_free_energy": -12.04086685180664,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O",
        "std_free_energy": -12.906655311584473,
        "relative_population": 0.5053761317640714
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "std_free_energy": -12.885149955749512,
        "relative_population": 0.4946238682359286
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
        "std_free_energy": -10.847102165222168,
        "relative_population": 0.10798303159219355
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O",
        "std_free_energy": -12.652284622192383,
        "relative_population": 0.656653549092742
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]",
        "std_free_energy": -11.626258850097656,
        "relative_population": 0.23536341931506438
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.43,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.28,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.93,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.91,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.75,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.28999996185303,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.14,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.08,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.07,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.94,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]