[
  {
    "molid": "mol11549",
    "smiles": "Oc1ccccc1N=Nc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccccc1N=Nc1ccccn1",
        "std_free_energy": -7.293999195098877,
        "relative_population": 0.9971792714786392
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccccc1[NH+]=Nc1ccccn1",
        "std_free_energy": 4.517915725708008,
        "relative_population": 0.10673861778155469
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ccccc1N=Nc1cccc[nH+]1",
        "std_free_energy": 3.7491185665130615,
        "relative_population": 0.23025333991243696
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1ccccc1N=[NH+]c1ccccn1",
        "std_free_energy": 2.6924283504486084,
        "relative_population": 0.6624005256908433
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccccc1N=Nc1ccccn1",
        "std_free_energy": -2.89554762840271,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]