[
  {
    "molid": "mol13201",
    "smiles": "On1nnc2ccccc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "On1nnc2ccccc21",
        "std_free_energy": -3.745147466659546,
        "relative_population": 0.9999989701489838
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "On1[nH+]nc2ccccc21",
        "std_free_energy": 12.806954383850098,
        "relative_population": 0.42698903038419883
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "On1n[nH+]c2ccccc21",
        "std_free_energy": 12.512807846069336,
        "relative_population": 0.5730109696158012
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]n1nnc2ccccc21",
        "std_free_energy": -8.487789154052734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]