[
  {
    "molid": "mol13616",
    "smiles": "O/N=C/c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O/N=C/c1ccccn1",
        "std_free_energy": -8.067240715026855,
        "relative_population": 0.9994501590200239
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O/N=C/c1cccc[nH+]1",
        "std_free_energy": -0.6741774678230286,
        "relative_population": 0.7357373068468893
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O/[NH+]=C/c1ccccn1",
        "std_free_energy": 0.3497520089149475,
        "relative_population": 0.26426269315311063
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]/N=C/c1ccccn1",
        "std_free_energy": 0.10417160391807556,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.1999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.1800003051758,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]