[
  {
    "molid": "mol7314",
    "smiles": "Nc1ncc(-c2ccccc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2ccccc2)c(N)n1",
        "std_free_energy": -5.712347030639648,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccccc2)c([NH3+])n1",
        "std_free_energy": -5.1494340896606445,
        "relative_population": 0.19895449841248433
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2ccccc2)c[nH+]1",
        "std_free_energy": -5.553457736968994,
        "relative_population": 0.2980018798463173
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccccc2)c(N)[nH+]1",
        "std_free_energy": -4.9388203620910645,
        "relative_population": 0.1611704369779236
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1-c1ccccc1",
        "std_free_energy": -5.690797805786133,
        "relative_population": 0.3418731847632749
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]