[
  {
    "molid": "mol15527",
    "smiles": "Nc1cc(/C=C/c2ccccc2)nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(/C=C/c2ccccc2)nc2ccccc12",
        "std_free_energy": -3.6019058227539062,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(/C=C/c2ccccc2)nc2ccccc12",
        "std_free_energy": -9.39299488067627,
        "relative_population": 0.467605493939859
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(/C=C/c2ccccc2)[nH+]c2ccccc12",
        "std_free_energy": -9.522754669189453,
        "relative_population": 0.532394506060141
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]