[
  {
    "molid": "mol28950",
    "smiles": "O=P(O)(O)Cc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P(O)(O)Cc1ccc(O)cc1",
        "std_free_energy": -2.2977304458618164,
        "relative_population": 1.0
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=P([O-])([O-])Cc1ccc([O-])cc1",
        "std_free_energy": 0.20719046890735626,
        "relative_population": 0.9957174254472696
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])(O)Cc1ccc(O)cc1",
        "std_free_energy": -11.71695327758789,
        "relative_population": 0.9999820629369477
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=P([O-])([O-])Cc1ccc(O)cc1",
        "std_free_energy": -11.723793983459473,
        "relative_population": 0.9999609730222337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]