[
  {
    "molid": "mol34009",
    "smiles": "Nc1ccc2nc3ccc(N)cc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nc3ccc(N)cc3nc2c1",
        "std_free_energy": -8.021635055541992,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2nc3ccc([NH3+])cc3nc2c1",
        "std_free_energy": -4.339849948883057,
        "relative_population": 0.10317684288491655
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2nc3ccc(N)cc3[nH+]c2c1",
        "std_free_energy": -6.3251872062683105,
        "relative_population": 0.7512824612776806
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c3ccc(N)cc3nc2c1",
        "std_free_energy": -4.683861255645752,
        "relative_population": 0.1455406958374029
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]